Energy Materials Laboratory - Curtarolo Group
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Thrusts

Thrust: alloy_theory %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Publications} \label{publications} [Articles can be accessed through the embedded link. Only published, submitted and ``in press'' articles are listed. The list might be slightly out of order.] \begin{itemize} \item[{\bf 100.\,}]{} M. de Jong, W. Chen, T. Angsten, A. Jain, R. Notestine, A. Gamst, M. Sluiter, C. Ande, S. van der Zwaag, S. Curtarolo, C. Toher, J. J. Plata, G. Ceder, K. Persson, and M. Asta, % ART100 - aflow 30966 {\it Charting the Complete Elastic properties of Inorganic Crystalline Compounds}, % ART100 - aflow 30966 submitted (2014). % ART100 - aflow 30966 % ART100 - aflow 30966 \item[{\bf 99.\,}]{} C. M. Rost, E. Sachet, T. Borman, A. Moballegh, E. C. Dickey, D. Hou, J. L. Jones, S. Curtarolo, and J.-P. Maria, % ART99 - aflow 30966 {\it Infrared excitons in refractory systems}, % ART99 - aflow 30966 submitted (2014). % ART99 - aflow 30966 % ART99 - aflow 30966 \item[{\bf 98.\,}]{} J. Yong, Y. Jiang, D. Usanmaz, S. Curtarolo, X. Zhang, L. Li, X. Pan, J. Shin, I. Tachuchi, and R. L. Greene, % ART98 - aflow 30966 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30966 Appl. Phys. Lett. {\bf VV}, PP (2014). % ART98 - aflow 30966 % ART98 - aflow 30966 \item[{\bf 97.\,}]{} E. Sachet, C. T. Shelton, J. S. Harris, B. E. Gaddy, D. L. Irving, S. Curtarolo, B. F. Donovan, P. E. Hopkins, P. A. Sharma, A. Lima Sharma, J. Ihlefeld, S. Franzen, and J.-P. Maria, % ART97 - aflow 30966 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30966 submitted (2014). % ART97 - aflow 30966 % ART97 - aflow 30966 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30966 {\it High-throughput computational screening of thermal conductivity, Debye temperature, and Gr\"{u}neisen parameter using a quasiharmonic Debye model}, % ART96 - aflow 30966 Phys. Rev. B {\bf 90}, 174107 (2014). % ART96 - aflow 30966 % ART96 - aflow 30966 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30966 {\it Low thermal conductivity and triaxial phononic anisotropy of SnSe}, % ART95 - aflow 30966 Appl. Phys. Lett. {\bf 105}, 101907 (2014). % ART95 - aflow 30966 % ART95 - aflow 30966 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30966 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30966 submitted (2014). % ART94 - aflow 30966 % ART94 - aflow 30966 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30966 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional for accelerated materials discovery}, % ART93 - aflow 30966 submitted (2014). % ART93 - aflow 30966 % ART93 - aflow 30966 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30966 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30966 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30966 % ART92 - aflow 30966 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30966 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30966 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30966 % ART91 - aflow 30966 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30966 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30966 submitted (2014). % ART90 - aflow 30966 % ART90 - aflow 30966 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30966 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30966 % ART89 - aflow 30966 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30966 {\it Ordering and growth of rare gas films (Xe, Kr, Ar, and Ne) on the ten-fold quasicrystalline approximant Al$_{13}$Co$_{4}$(100) surface}, % ART88 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30966 % ART88 - aflow 30966 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30966 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput statistical study}, % ART85 - aflow 30966 Adv. Funct. Mater. doi=10.1002/adfm.201401201 (2014). % ART85 - aflow 30966 % ART85 - aflow 30966 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30966 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30966 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30966 % ART84 - aflow 30966 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30966 {\it Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach}, % ART87 - aflow 30966 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30966 % ART87 - aflow 30966 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30966 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30966 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30966 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30966 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30966 % ART86 - aflow 30966 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30966 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30966 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30966 % ART83 - aflow 30966 \item[{\bf 82.\,}]{} R. Rao, N. Pierce, D. Liptak, D. Hooper, G. Sargent, S. L. Semiatin, S. Curtarolo, A. R. Harutyunyan, and B. Maruyama, % ART82 - aflow 30966 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30966 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30966 % ART82 - aflow 30966 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30966 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30966 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30966 % ART81 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30966 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30966 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30966 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30966 % ART79 - aflow 30966 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30966 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30966 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30966 % ART78 - aflow 30966 \item[{\bf 80.\,}]{} G. S. Rohrer, M. Affatigato, M. Backhaus, R. K. Bordia, H. M. Chan, S. Curtarolo, A. Demkov, J. N. Eckstein, K. T. Faber, J. E. Garay, Y. Gogotsi, L. Huang, L. E. Jones, S. V. Kalilin, R. J. Lad, C. G. Levi, J. Levy, J.-P. Maria, L. Mattos Jr., A. Navrotsky, N. Orlovskaya, C. Pantano, J. F. Stebbins, T. S. Sudarshan, T. Tani, and K. S. Weil, % ART80 - aflow 30966 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30966 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30966 % ART80 - aflow 30966 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30966 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30966 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30966 % ART77 - aflow 30966 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30966 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30966 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30966 % ART76 - aflow 30966 \item[{\bf 75.\,}]{} S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, % ART75 - aflow 30966 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30966 % ART75 - aflow 30966 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30966 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30966 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30966 % ART74 - aflow 30966 \item[{\bf 73.\,}]{} S. Lam, M. Gasc\'{o}n, R. Hawrami, W. Setyawan, S. Curtarolo, R. S. Feigelson, and R. M. Gaum\'{e}, % ART73 - aflow 30966 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30966 % ART73 - aflow 30966 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30966 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30966 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30966 % ART71 - aflow 30966 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30966 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30966 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30966 % ART70 - aflow 30966 \item[{\bf 65.\,}]{} S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, % ART65 - aflow 30966 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30966 % ART65 - aflow 30966 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30966 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30966 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30966 % ART72 - aflow 30966 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30966 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30966 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30966 % ART69 - aflow 30966 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30966 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30966 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30966 % ART68 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30966 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30966 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30966 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30966 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30966 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30966 % ART67 - aflow 30966 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30966 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30966 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30966 % ART66 - aflow 30966 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30966 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30966 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30966 % ART64 - aflow 30966 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30966 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30966 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30966 % ART63 - aflow 30966 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30966 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30966 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30966 % ART61 - aflow 30966 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30966 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30966 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30966 % ART60 - aflow 30966 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30966 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30966 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30966 % ART59 - aflow 30966 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30966 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30966 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30966 % ART54 - aflow 30966 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30966 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30966 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30966 % ART62 - aflow 30966 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30966 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30966 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30966 % ART58 - aflow 30966 \\{\it {\bf Note:} \\ % ART58 - aflow 30966 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30966 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30966 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30966 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30966 % ART57 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30966 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30966 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30966 % ART56 - aflow 30966 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30966 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30966 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30966 % ART55 - aflow 30966 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30966 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30966 % ART53 - aflow 30966 \item[{\bf 52.\,}]{} F. Cervantes-Sodi, T. P. McNicholas, J. G. Simmons Jr., J. Liu, G. Csany, A. C. Ferrari, and S. Curtarolo, % ART52 - aflow 30966 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30966 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30966 % ART52 - aflow 30966 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30966 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30966 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30966 % ART51 - aflow 30966 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30966 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30966 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30966 % ART50 - aflow 30966 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30966 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30966 % ART49 - aflow 30966 \item[{\bf 42.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, N. Li, A. Jiang, T. Y. Tan, E. Mora, K. Bolton, and A. R. Harutyunyan, % ART42 - aflow 30966 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30966 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30966 % ART42 - aflow 30966 \item[{\bf 48.\,}]{} H. I. Li, K. Pussi, K. J. Hanna, L.-L. Wang, D. D. Johnson, H.-P. Cheng, H. Shin, S. Curtarolo, W. Moritz, J. A. Smerdon, R. McGrath, and R. D. Diehl, % ART48 - aflow 30966 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30966 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30966 % ART48 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30966 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30966 {\newline {\sf \bf Viewpoint}: G. Held, {\it Nanospheres on a silver plate}, Physics {\bf 2}, 64 (2009). \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1103/Physics.2.64}{[link]}}{}}% ART48 - aflow 30966 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30966 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30966 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30966 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30966 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30966 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30966 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30966 % ART47 - aflow 30966 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30966 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30966 % ART46 - aflow 30966 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30966 {\it Thermopower of molecular junctions}, % ART45 - aflow 30966 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30966 % ART45 - aflow 30966 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30966 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30966 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30966 % ART44 - aflow 30966 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30966 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30966 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30966 % ART41 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30966 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30966 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30966 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30966 % ART40 - aflow 30966 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30966 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30966 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30966 % ART43 - aflow 30966 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30966 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30966 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30966 % ART39 - aflow 30966 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30966 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30966 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30966 % ART38 - aflow 30966 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30966 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30966 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30966 % ART37 - aflow 30966 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30966 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30966 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30966 % ART36 - aflow 30966 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30966 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30966 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30966 % ART35 - aflow 30966 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30966 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30966 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30966 % ART34 - aflow 30966 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30966 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30966 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30966 % ART33 - aflow 30966 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30966 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30966 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30966 % ART32 - aflow 30966 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30966 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30966 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30966 % ART31 - aflow 30966 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30966 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30966 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30966 % ART30 - aflow 30966 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30966 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30966 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30966 % ART29 - aflow 30966 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30966 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30966 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30966 % ART28 - aflow 30966 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30966 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30966 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30966 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30966 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30966 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30966 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30966 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30966 % ART26 - aflow 30966 \item[{\bf 25.\,}]{} K. Pussi, N. Ferralis, M. Mihalkovic, M. Widom, S. Curtarolo, M. Gierer, C. J. Jenks, I. R. Fisher, and R. D. Diehl, % ART25 - aflow 30966 {\it The use of periodic approximants in the dynamical low-energy electron diffraction study of the quasicrystalline 10-fold surface of decagonal Al-Ni-Co}, % ART25 - aflow 30966 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30966 % ART25 - aflow 30966 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30966 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30966 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30966 % ART24 - aflow 30966 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30966 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30966 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30966 % ART23 - aflow 30966 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30966 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30966 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30966 % ART22 - aflow 30966 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30966 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30966 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30966 % ART21 - aflow 30966 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30966 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30966 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30966 % ART20 - aflow 30966 \\{\it {\bf Awards:} \\ % ART20 - aflow 30966 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30966 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30966 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30966 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30966 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30966 % ART19 - aflow 30966 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30966 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30966 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30966 % ART18 - aflow 30966 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30966 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30966 Invited article for Journal Measurement Science \& Technology, Special Feature Combinatorial and High-Throughput Materials Research, Meas. Sci. Technol. {\bf 16}, 296-301 (2005). % ART17 - aflow 30966 % ART17 - aflow 30966 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30966 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30966 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30966 % ART16 - aflow 30966 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.-Q. Chen, and Z.-K. Liu, % ART15 - aflow 30966 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30966 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30966 % ART15 - aflow 30966 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30966 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30966 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30966 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30966 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30966 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30966 % ART13 - aflow 30966 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30966 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30966 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30966 % ART12 - aflow 30966 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30966 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30966 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30966 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30966 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30966 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30966 % ART10 - aflow 30966 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30966 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30966 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30966 % ART09 - aflow 30966 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30966 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30966 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30966 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30966 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30966 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30966 % ART07 - aflow 30966 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30966 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30966 % ART03 - aflow 30966 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30966 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30966 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30966 % ART06 - aflow 30966 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30966 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30966 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30966 % ART05 - aflow 30966 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30966 {\it Wetting transitions of Ne}, % ART04 - aflow 30966 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30966 % ART04 - aflow 30966 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30966 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30966 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30966 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30966 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30966 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • AFLOW v30966
  • M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, First-principles study of the phase diagram of Tungsten Nitride, submitted (2014). [arxiv]
  • S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, The high-throughput highway to computational materials design, Nature Materials 12(3), 191-201 (2013).
    Note. Editorial: Fuelling discovery by sharing, Nature Materials 12(3), 173 (2013). [pdf] [doi]
  • G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach, Phys. Rev. X 3, 041035 (2013).
    Note. Viewpoint: M. Fornari, Computational Materials Discovery Goes Platinum, Physics 6, 140 (2013). [pdf] [doi]
  • S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, AFLOW: an automatic framework for high-throughput materials discovery, Comp. Mat. Sci. 58, 218-226 (2012).
  • O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, Stable ordered structures of binary technetium alloys from first principles, Phys. Rev. B 85, 012201 (BR) (2012).
  • L. J. Nelson, G. L. W. Hart, and S. Curtarolo, Ground state characterizations of systems predicted to exhibit L11 or L13 crystal structures, Phys. Rev. B 85, 054203 (2012).
  • S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab initio calculations, Comp. Mat. Sci. 58, 227-235 (2012).
  • W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase, Acta Mat. 60(20), 7258-7264 (2012).
  • J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hjörvarsson, Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys, Phys. Rev. Lett. 108, 215503 (2012).
  • R. H. Taylor, S. Curtarolo, and G. L. W. Hart, Guiding the experimental discovery of magnesium alloys, Phys. Rev. B 84, 084101 (2011).
  • M. Mehl, G. L. W. Hart, and S. Curtarolo, Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV, Journal of Alloys and Compounds 509, 560-567 (2011).
  • O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations, J. Am. Chem. Soc. 133(1), 158-163 (2011).
  • R. V. Chepulskii and S. Curtarolo, Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method, Appl. Phys. Lett. 99, 261902 (2011).
  • M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, Ordered phases in ruthenium binary alloys from high-throughput first principles calculations, Phys. Rev. B 84, 214110 (2011).
  • O. Levy, G. L. W. Hart, and S. Curtarolo, Structure maps for hcp metals from first principles calculations, Phys. Rev. B 81, 174106 (2010).
    Note. This paper was part of the Phys. Rev. B Editor Suggestions for Volume 81.
  • O. Levy, G. L. W. Hart, and S. Curtarolo, Uncovering compounds by synergy of cluster expansion and high-throughput methods, J. Am. Chem. Soc. 132, 4830-4833 (2010).
  • R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, Surface segregation in nanoparticles from first principles: the case of FePt, Scripta Materialia 62, 179-182 (2010).
  • O. Levy, G. L. W. Hart, and S. Curtarolo, Hafnium binary alloys from experiments and first principles, Acta Mat. 58, 2887-2897 (2010).
  • O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, The new face of rhodium alloys: revealing ordered structures from first principles, J. Am. Chem. Soc. 132, 833-837 (2010).
  • R. H. Taylor, S. Curtarolo, and G. L. W. Hart, Ordered Magnesium-Lithium Alloys: First-Principles Predictions, Phys. Rev. B 81, 024112 (2010).
  • Thrust: electronic_structure %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Publications} \label{publications} [Articles can be accessed through the embedded link. Only published, submitted and ``in press'' articles are listed. The list might be slightly out of order.] \begin{itemize} \item[{\bf 100.\,}]{} M. de Jong, W. Chen, T. Angsten, A. Jain, R. Notestine, A. Gamst, M. Sluiter, C. Ande, S. van der Zwaag, S. Curtarolo, C. Toher, J. J. Plata, G. Ceder, K. Persson, and M. Asta, % ART100 - aflow 30966 {\it Charting the Complete Elastic properties of Inorganic Crystalline Compounds}, % ART100 - aflow 30966 submitted (2014). % ART100 - aflow 30966 % ART100 - aflow 30966 \item[{\bf 99.\,}]{} C. M. Rost, E. Sachet, T. Borman, A. Moballegh, E. C. Dickey, D. Hou, J. L. Jones, S. Curtarolo, and J.-P. Maria, % ART99 - aflow 30966 {\it Infrared excitons in refractory systems}, % ART99 - aflow 30966 submitted (2014). % ART99 - aflow 30966 % ART99 - aflow 30966 \item[{\bf 98.\,}]{} J. Yong, Y. Jiang, D. Usanmaz, S. Curtarolo, X. Zhang, L. Li, X. Pan, J. Shin, I. Tachuchi, and R. L. Greene, % ART98 - aflow 30966 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30966 Appl. Phys. Lett. {\bf VV}, PP (2014). % ART98 - aflow 30966 % ART98 - aflow 30966 \item[{\bf 97.\,}]{} E. Sachet, C. T. Shelton, J. S. Harris, B. E. Gaddy, D. L. Irving, S. Curtarolo, B. F. Donovan, P. E. Hopkins, P. A. Sharma, A. Lima Sharma, J. Ihlefeld, S. Franzen, and J.-P. Maria, % ART97 - aflow 30966 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30966 submitted (2014). % ART97 - aflow 30966 % ART97 - aflow 30966 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30966 {\it High-throughput computational screening of thermal conductivity, Debye temperature, and Gr\"{u}neisen parameter using a quasiharmonic Debye model}, % ART96 - aflow 30966 Phys. Rev. B {\bf 90}, 174107 (2014). % ART96 - aflow 30966 % ART96 - aflow 30966 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30966 {\it Low thermal conductivity and triaxial phononic anisotropy of SnSe}, % ART95 - aflow 30966 Appl. Phys. Lett. {\bf 105}, 101907 (2014). % ART95 - aflow 30966 % ART95 - aflow 30966 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30966 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30966 submitted (2014). % ART94 - aflow 30966 % ART94 - aflow 30966 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30966 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional for accelerated materials discovery}, % ART93 - aflow 30966 submitted (2014). % ART93 - aflow 30966 % ART93 - aflow 30966 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30966 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30966 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30966 % ART92 - aflow 30966 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30966 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30966 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30966 % ART91 - aflow 30966 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30966 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30966 submitted (2014). % ART90 - aflow 30966 % ART90 - aflow 30966 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30966 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30966 % ART89 - aflow 30966 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30966 {\it Ordering and growth of rare gas films (Xe, Kr, Ar, and Ne) on the ten-fold quasicrystalline approximant Al$_{13}$Co$_{4}$(100) surface}, % ART88 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30966 % ART88 - aflow 30966 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30966 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput statistical study}, % ART85 - aflow 30966 Adv. Funct. Mater. doi=10.1002/adfm.201401201 (2014). % ART85 - aflow 30966 % ART85 - aflow 30966 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30966 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30966 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30966 % ART84 - aflow 30966 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30966 {\it Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach}, % ART87 - aflow 30966 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30966 % ART87 - aflow 30966 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30966 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30966 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30966 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30966 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30966 % ART86 - aflow 30966 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30966 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30966 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30966 % ART83 - aflow 30966 \item[{\bf 82.\,}]{} R. Rao, N. Pierce, D. Liptak, D. Hooper, G. Sargent, S. L. Semiatin, S. Curtarolo, A. R. Harutyunyan, and B. Maruyama, % ART82 - aflow 30966 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30966 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30966 % ART82 - aflow 30966 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30966 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30966 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30966 % ART81 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30966 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30966 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30966 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30966 % ART79 - aflow 30966 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30966 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30966 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30966 % ART78 - aflow 30966 \item[{\bf 80.\,}]{} G. S. Rohrer, M. Affatigato, M. Backhaus, R. K. Bordia, H. M. Chan, S. Curtarolo, A. Demkov, J. N. Eckstein, K. T. Faber, J. E. Garay, Y. Gogotsi, L. Huang, L. E. Jones, S. V. Kalilin, R. J. Lad, C. G. Levi, J. Levy, J.-P. Maria, L. Mattos Jr., A. Navrotsky, N. Orlovskaya, C. Pantano, J. F. Stebbins, T. S. Sudarshan, T. Tani, and K. S. Weil, % ART80 - aflow 30966 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30966 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30966 % ART80 - aflow 30966 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30966 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30966 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30966 % ART77 - aflow 30966 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30966 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30966 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30966 % ART76 - aflow 30966 \item[{\bf 75.\,}]{} S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, % ART75 - aflow 30966 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30966 % ART75 - aflow 30966 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30966 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30966 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30966 % ART74 - aflow 30966 \item[{\bf 73.\,}]{} S. Lam, M. Gasc\'{o}n, R. Hawrami, W. Setyawan, S. Curtarolo, R. S. Feigelson, and R. M. Gaum\'{e}, % ART73 - aflow 30966 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30966 % ART73 - aflow 30966 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30966 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30966 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30966 % ART71 - aflow 30966 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30966 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30966 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30966 % ART70 - aflow 30966 \item[{\bf 65.\,}]{} S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, % ART65 - aflow 30966 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30966 % ART65 - aflow 30966 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30966 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30966 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30966 % ART72 - aflow 30966 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30966 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30966 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30966 % ART69 - aflow 30966 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30966 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30966 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30966 % ART68 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30966 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30966 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30966 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30966 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30966 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30966 % ART67 - aflow 30966 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30966 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30966 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30966 % ART66 - aflow 30966 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30966 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30966 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30966 % ART64 - aflow 30966 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30966 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30966 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30966 % ART63 - aflow 30966 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30966 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30966 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30966 % ART61 - aflow 30966 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30966 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30966 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30966 % ART60 - aflow 30966 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30966 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30966 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30966 % ART59 - aflow 30966 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30966 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30966 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30966 % ART54 - aflow 30966 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30966 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30966 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30966 % ART62 - aflow 30966 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30966 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30966 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30966 % ART58 - aflow 30966 \\{\it {\bf Note:} \\ % ART58 - aflow 30966 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30966 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30966 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30966 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30966 % ART57 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30966 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30966 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30966 % ART56 - aflow 30966 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30966 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30966 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30966 % ART55 - aflow 30966 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30966 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30966 % ART53 - aflow 30966 \item[{\bf 52.\,}]{} F. Cervantes-Sodi, T. P. McNicholas, J. G. Simmons Jr., J. Liu, G. Csany, A. C. Ferrari, and S. Curtarolo, % ART52 - aflow 30966 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30966 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30966 % ART52 - aflow 30966 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30966 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30966 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30966 % ART51 - aflow 30966 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30966 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30966 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30966 % ART50 - aflow 30966 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30966 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30966 % ART49 - aflow 30966 \item[{\bf 42.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, N. Li, A. Jiang, T. Y. Tan, E. Mora, K. Bolton, and A. R. Harutyunyan, % ART42 - aflow 30966 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30966 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30966 % ART42 - aflow 30966 \item[{\bf 48.\,}]{} H. I. Li, K. Pussi, K. J. Hanna, L.-L. Wang, D. D. Johnson, H.-P. Cheng, H. Shin, S. Curtarolo, W. Moritz, J. A. Smerdon, R. McGrath, and R. D. Diehl, % ART48 - aflow 30966 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30966 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30966 % ART48 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30966 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30966 {\newline {\sf \bf Viewpoint}: G. Held, {\it Nanospheres on a silver plate}, Physics {\bf 2}, 64 (2009). \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1103/Physics.2.64}{[link]}}{}}% ART48 - aflow 30966 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30966 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30966 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30966 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30966 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30966 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30966 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30966 % ART47 - aflow 30966 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30966 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30966 % ART46 - aflow 30966 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30966 {\it Thermopower of molecular junctions}, % ART45 - aflow 30966 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30966 % ART45 - aflow 30966 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30966 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30966 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30966 % ART44 - aflow 30966 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30966 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30966 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30966 % ART41 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30966 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30966 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30966 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30966 % ART40 - aflow 30966 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30966 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30966 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30966 % ART43 - aflow 30966 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30966 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30966 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30966 % ART39 - aflow 30966 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30966 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30966 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30966 % ART38 - aflow 30966 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30966 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30966 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30966 % ART37 - aflow 30966 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30966 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30966 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30966 % ART36 - aflow 30966 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30966 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30966 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30966 % ART35 - aflow 30966 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30966 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30966 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30966 % ART34 - aflow 30966 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30966 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30966 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30966 % ART33 - aflow 30966 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30966 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30966 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30966 % ART32 - aflow 30966 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30966 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30966 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30966 % ART31 - aflow 30966 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30966 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30966 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30966 % ART30 - aflow 30966 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30966 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30966 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30966 % ART29 - aflow 30966 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30966 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30966 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30966 % ART28 - aflow 30966 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30966 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30966 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30966 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30966 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30966 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30966 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30966 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30966 % ART26 - aflow 30966 \item[{\bf 25.\,}]{} K. Pussi, N. Ferralis, M. Mihalkovic, M. Widom, S. Curtarolo, M. Gierer, C. J. Jenks, I. R. Fisher, and R. D. Diehl, % ART25 - aflow 30966 {\it The use of periodic approximants in the dynamical low-energy electron diffraction study of the quasicrystalline 10-fold surface of decagonal Al-Ni-Co}, % ART25 - aflow 30966 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30966 % ART25 - aflow 30966 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30966 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30966 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30966 % ART24 - aflow 30966 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30966 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30966 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30966 % ART23 - aflow 30966 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30966 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30966 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30966 % ART22 - aflow 30966 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30966 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30966 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30966 % ART21 - aflow 30966 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30966 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30966 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30966 % ART20 - aflow 30966 \\{\it {\bf Awards:} \\ % ART20 - aflow 30966 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30966 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30966 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30966 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30966 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30966 % ART19 - aflow 30966 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30966 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30966 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30966 % ART18 - aflow 30966 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30966 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30966 Invited article for Journal Measurement Science \& Technology, Special Feature Combinatorial and High-Throughput Materials Research, Meas. Sci. Technol. {\bf 16}, 296-301 (2005). % ART17 - aflow 30966 % ART17 - aflow 30966 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30966 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30966 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30966 % ART16 - aflow 30966 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.-Q. Chen, and Z.-K. Liu, % ART15 - aflow 30966 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30966 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30966 % ART15 - aflow 30966 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30966 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30966 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30966 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30966 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30966 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30966 % ART13 - aflow 30966 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30966 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30966 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30966 % ART12 - aflow 30966 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30966 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30966 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30966 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30966 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30966 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30966 % ART10 - aflow 30966 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30966 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30966 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30966 % ART09 - aflow 30966 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30966 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30966 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30966 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30966 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30966 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30966 % ART07 - aflow 30966 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30966 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30966 % ART03 - aflow 30966 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30966 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30966 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30966 % ART06 - aflow 30966 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30966 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30966 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30966 % ART05 - aflow 30966 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30966 {\it Wetting transitions of Ne}, % ART04 - aflow 30966 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30966 % ART04 - aflow 30966 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30966 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30966 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30966 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30966 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30966 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • AFLOW v30966
  • E. Martínez-Guerra, F. Ortíz-Chi, S. Curtarolo, and R. de Coss, Pressure effects on the electronic structure and superconducting critical temperature of Li2B2, J. Phys.: Condens. Matter 26, 115701 (2014).
  • NEW [9/15/2014] J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, Nanograined half-Heusler semiconductors as advanced thermoelectrics: an ab-initio high-throughput statistical study, Adv. Funct. Mater. doi=10.1002/adfm.201401201 (2014).
  • J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling, Phys. Rev. X 4, 011019 (2014).
  • L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, Effective and accurate representation of extended Bloch states on finite Hilbert spaces, Phys. Rev. B 88, 165127 (2013).
  • S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, The high-throughput highway to computational materials design, Nature Materials 12(3), 191-201 (2013).
    Note. Editorial: Fuelling discovery by sharing, Nature Materials 12(3), 173 (2013). [pdf] [doi]
  • K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, A search model for topological insulators with high-throughput robustness descriptors, Nature Materials 11(7), 614-619 (2012).
  • S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab initio calculations, Comp. Mat. Sci. 58, 227-235 (2012).
  • S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations, Phys. Rev. X 1, 021012 (2011).
    Note. Research Highlights: F. Pulizzi, Thermopowerful guidelines, Nature Materials 11(1), 8 (2012). [pdf] [doi]
  • W. Setyawan and S. Curtarolo, High-throughput electronic structure calculations: challenges and tools, Comp. Mat. Sci. 49, 299-312 (2010).
    Note:
    Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014 (April 2014).
  • Thrust: thermoelectrics %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Publications} \label{publications} [Articles can be accessed through the embedded link. Only published, submitted and ``in press'' articles are listed. The list might be slightly out of order.] \begin{itemize} \item[{\bf 100.\,}]{} M. de Jong, W. Chen, T. Angsten, A. Jain, R. Notestine, A. Gamst, M. Sluiter, C. Ande, S. van der Zwaag, S. Curtarolo, C. Toher, J. J. Plata, G. Ceder, K. Persson, and M. Asta, % ART100 - aflow 30966 {\it Charting the Complete Elastic properties of Inorganic Crystalline Compounds}, % ART100 - aflow 30966 submitted (2014). % ART100 - aflow 30966 % ART100 - aflow 30966 \item[{\bf 99.\,}]{} C. M. Rost, E. Sachet, T. Borman, A. Moballegh, E. C. Dickey, D. Hou, J. L. Jones, S. Curtarolo, and J.-P. Maria, % ART99 - aflow 30966 {\it Infrared excitons in refractory systems}, % ART99 - aflow 30966 submitted (2014). % ART99 - aflow 30966 % ART99 - aflow 30966 \item[{\bf 98.\,}]{} J. Yong, Y. Jiang, D. Usanmaz, S. Curtarolo, X. Zhang, L. Li, X. Pan, J. Shin, I. Tachuchi, and R. L. Greene, % ART98 - aflow 30966 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30966 Appl. Phys. Lett. {\bf VV}, PP (2014). % ART98 - aflow 30966 % ART98 - aflow 30966 \item[{\bf 97.\,}]{} E. Sachet, C. T. Shelton, J. S. Harris, B. E. Gaddy, D. L. Irving, S. Curtarolo, B. F. Donovan, P. E. Hopkins, P. A. Sharma, A. Lima Sharma, J. Ihlefeld, S. Franzen, and J.-P. Maria, % ART97 - aflow 30966 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30966 submitted (2014). % ART97 - aflow 30966 % ART97 - aflow 30966 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30966 {\it High-throughput computational screening of thermal conductivity, Debye temperature, and Gr\"{u}neisen parameter using a quasiharmonic Debye model}, % ART96 - aflow 30966 Phys. Rev. B {\bf 90}, 174107 (2014). % ART96 - aflow 30966 % ART96 - aflow 30966 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30966 {\it Low thermal conductivity and triaxial phononic anisotropy of SnSe}, % ART95 - aflow 30966 Appl. Phys. Lett. {\bf 105}, 101907 (2014). % ART95 - aflow 30966 % ART95 - aflow 30966 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30966 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30966 submitted (2014). % ART94 - aflow 30966 % ART94 - aflow 30966 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30966 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional for accelerated materials discovery}, % ART93 - aflow 30966 submitted (2014). % ART93 - aflow 30966 % ART93 - aflow 30966 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30966 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30966 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30966 % ART92 - aflow 30966 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30966 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30966 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30966 % ART91 - aflow 30966 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30966 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30966 submitted (2014). % ART90 - aflow 30966 % ART90 - aflow 30966 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30966 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30966 % ART89 - aflow 30966 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30966 {\it Ordering and growth of rare gas films (Xe, Kr, Ar, and Ne) on the ten-fold quasicrystalline approximant Al$_{13}$Co$_{4}$(100) surface}, % ART88 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30966 % ART88 - aflow 30966 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30966 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput statistical study}, % ART85 - aflow 30966 Adv. Funct. Mater. doi=10.1002/adfm.201401201 (2014). % ART85 - aflow 30966 % ART85 - aflow 30966 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30966 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30966 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30966 % ART84 - aflow 30966 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30966 {\it Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach}, % ART87 - aflow 30966 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30966 % ART87 - aflow 30966 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30966 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30966 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30966 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30966 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30966 % ART86 - aflow 30966 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30966 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30966 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30966 % ART83 - aflow 30966 \item[{\bf 82.\,}]{} R. Rao, N. Pierce, D. Liptak, D. Hooper, G. Sargent, S. L. Semiatin, S. Curtarolo, A. R. Harutyunyan, and B. Maruyama, % ART82 - aflow 30966 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30966 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30966 % ART82 - aflow 30966 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30966 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30966 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30966 % ART81 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30966 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30966 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30966 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30966 % ART79 - aflow 30966 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30966 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30966 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30966 % ART78 - aflow 30966 \item[{\bf 80.\,}]{} G. S. Rohrer, M. Affatigato, M. Backhaus, R. K. Bordia, H. M. Chan, S. Curtarolo, A. Demkov, J. N. Eckstein, K. T. Faber, J. E. Garay, Y. Gogotsi, L. Huang, L. E. Jones, S. V. Kalilin, R. J. Lad, C. G. Levi, J. Levy, J.-P. Maria, L. Mattos Jr., A. Navrotsky, N. Orlovskaya, C. Pantano, J. F. Stebbins, T. S. Sudarshan, T. Tani, and K. S. Weil, % ART80 - aflow 30966 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30966 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30966 % ART80 - aflow 30966 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30966 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30966 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30966 % ART77 - aflow 30966 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30966 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30966 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30966 % ART76 - aflow 30966 \item[{\bf 75.\,}]{} S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, % ART75 - aflow 30966 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30966 % ART75 - aflow 30966 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30966 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30966 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30966 % ART74 - aflow 30966 \item[{\bf 73.\,}]{} S. Lam, M. Gasc\'{o}n, R. Hawrami, W. Setyawan, S. Curtarolo, R. S. Feigelson, and R. M. Gaum\'{e}, % ART73 - aflow 30966 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30966 % ART73 - aflow 30966 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30966 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30966 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30966 % ART71 - aflow 30966 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30966 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30966 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30966 % ART70 - aflow 30966 \item[{\bf 65.\,}]{} S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, % ART65 - aflow 30966 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30966 % ART65 - aflow 30966 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30966 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30966 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30966 % ART72 - aflow 30966 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30966 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30966 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30966 % ART69 - aflow 30966 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30966 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30966 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30966 % ART68 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30966 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30966 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30966 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30966 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30966 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30966 % ART67 - aflow 30966 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30966 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30966 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30966 % ART66 - aflow 30966 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30966 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30966 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30966 % ART64 - aflow 30966 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30966 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30966 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30966 % ART63 - aflow 30966 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30966 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30966 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30966 % ART61 - aflow 30966 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30966 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30966 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30966 % ART60 - aflow 30966 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30966 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30966 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30966 % ART59 - aflow 30966 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30966 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30966 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30966 % ART54 - aflow 30966 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30966 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30966 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30966 % ART62 - aflow 30966 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30966 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30966 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30966 % ART58 - aflow 30966 \\{\it {\bf Note:} \\ % ART58 - aflow 30966 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30966 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30966 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30966 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30966 % ART57 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30966 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30966 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30966 % ART56 - aflow 30966 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30966 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30966 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30966 % ART55 - aflow 30966 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30966 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30966 % ART53 - aflow 30966 \item[{\bf 52.\,}]{} F. Cervantes-Sodi, T. P. McNicholas, J. G. Simmons Jr., J. Liu, G. Csany, A. C. Ferrari, and S. Curtarolo, % ART52 - aflow 30966 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30966 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30966 % ART52 - aflow 30966 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30966 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30966 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30966 % ART51 - aflow 30966 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30966 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30966 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30966 % ART50 - aflow 30966 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30966 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30966 % ART49 - aflow 30966 \item[{\bf 42.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, N. Li, A. Jiang, T. Y. Tan, E. Mora, K. Bolton, and A. R. Harutyunyan, % ART42 - aflow 30966 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30966 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30966 % ART42 - aflow 30966 \item[{\bf 48.\,}]{} H. I. Li, K. Pussi, K. J. Hanna, L.-L. Wang, D. D. Johnson, H.-P. Cheng, H. Shin, S. Curtarolo, W. Moritz, J. A. Smerdon, R. McGrath, and R. D. Diehl, % ART48 - aflow 30966 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30966 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30966 % ART48 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30966 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30966 {\newline {\sf \bf Viewpoint}: G. Held, {\it Nanospheres on a silver plate}, Physics {\bf 2}, 64 (2009). \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1103/Physics.2.64}{[link]}}{}}% ART48 - aflow 30966 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30966 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30966 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30966 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30966 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30966 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30966 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30966 % ART47 - aflow 30966 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30966 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30966 % ART46 - aflow 30966 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30966 {\it Thermopower of molecular junctions}, % ART45 - aflow 30966 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30966 % ART45 - aflow 30966 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30966 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30966 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30966 % ART44 - aflow 30966 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30966 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30966 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30966 % ART41 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30966 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30966 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30966 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30966 % ART40 - aflow 30966 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30966 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30966 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30966 % ART43 - aflow 30966 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30966 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30966 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30966 % ART39 - aflow 30966 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30966 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30966 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30966 % ART38 - aflow 30966 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30966 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30966 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30966 % ART37 - aflow 30966 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30966 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30966 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30966 % ART36 - aflow 30966 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30966 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30966 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30966 % ART35 - aflow 30966 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30966 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30966 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30966 % ART34 - aflow 30966 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30966 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30966 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30966 % ART33 - aflow 30966 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30966 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30966 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30966 % ART32 - aflow 30966 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30966 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30966 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30966 % ART31 - aflow 30966 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30966 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30966 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30966 % ART30 - aflow 30966 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30966 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30966 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30966 % ART29 - aflow 30966 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30966 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30966 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30966 % ART28 - aflow 30966 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30966 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30966 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30966 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30966 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30966 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30966 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30966 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30966 % ART26 - aflow 30966 \item[{\bf 25.\,}]{} K. Pussi, N. Ferralis, M. Mihalkovic, M. Widom, S. Curtarolo, M. Gierer, C. J. Jenks, I. R. Fisher, and R. D. Diehl, % ART25 - aflow 30966 {\it The use of periodic approximants in the dynamical low-energy electron diffraction study of the quasicrystalline 10-fold surface of decagonal Al-Ni-Co}, % ART25 - aflow 30966 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30966 % ART25 - aflow 30966 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30966 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30966 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30966 % ART24 - aflow 30966 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30966 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30966 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30966 % ART23 - aflow 30966 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30966 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30966 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30966 % ART22 - aflow 30966 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30966 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30966 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30966 % ART21 - aflow 30966 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30966 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30966 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30966 % ART20 - aflow 30966 \\{\it {\bf Awards:} \\ % ART20 - aflow 30966 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30966 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30966 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30966 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30966 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30966 % ART19 - aflow 30966 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30966 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30966 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30966 % ART18 - aflow 30966 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30966 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30966 Invited article for Journal Measurement Science \& Technology, Special Feature Combinatorial and High-Throughput Materials Research, Meas. Sci. Technol. {\bf 16}, 296-301 (2005). % ART17 - aflow 30966 % ART17 - aflow 30966 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30966 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30966 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30966 % ART16 - aflow 30966 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.-Q. Chen, and Z.-K. Liu, % ART15 - aflow 30966 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30966 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30966 % ART15 - aflow 30966 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30966 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30966 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30966 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30966 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30966 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30966 % ART13 - aflow 30966 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30966 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30966 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30966 % ART12 - aflow 30966 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30966 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30966 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30966 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30966 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30966 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30966 % ART10 - aflow 30966 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30966 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30966 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30966 % ART09 - aflow 30966 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30966 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30966 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30966 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30966 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30966 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30966 % ART07 - aflow 30966 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30966 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30966 % ART03 - aflow 30966 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30966 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30966 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30966 % ART06 - aflow 30966 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30966 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30966 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30966 % ART05 - aflow 30966 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30966 {\it Wetting transitions of Ne}, % ART04 - aflow 30966 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30966 % ART04 - aflow 30966 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30966 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30966 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30966 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30966 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30966 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • AFLOW v30966
  • NEW [11/12/2014] C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model, Phys. Rev. B 90, 174107 (2014).
  • NEW [9/11/2014] J. Carrete, N. Mingo, and S. Curtarolo, Low thermal conductivity and triaxial phononic anisotropy of SnSe, Appl. Phys. Lett. 105, 101907 (2014).
  • NEW [9/15/2014] J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, Nanograined half-Heusler semiconductors as advanced thermoelectrics: an ab-initio high-throughput statistical study, Adv. Funct. Mater. doi=10.1002/adfm.201401201 (2014).
  • J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling, Phys. Rev. X 4, 011019 (2014).
  • S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, The high-throughput highway to computational materials design, Nature Materials 12(3), 191-201 (2013).
    Note. Editorial: Fuelling discovery by sharing, Nature Materials 12(3), 173 (2013). [pdf] [doi]
  • S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab initio calculations, Comp. Mat. Sci. 58, 227-235 (2012).
  • S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations, Phys. Rev. X 1, 021012 (2011).
    Note. Research Highlights: F. Pulizzi, Thermopowerful guidelines, Nature Materials 11(1), 8 (2012). [pdf] [doi]
  • Thrust: superconductivity %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Publications} \label{publications} [Articles can be accessed through the embedded link. Only published, submitted and ``in press'' articles are listed. The list might be slightly out of order.] \begin{itemize} \item[{\bf 100.\,}]{} M. de Jong, W. Chen, T. Angsten, A. Jain, R. Notestine, A. Gamst, M. Sluiter, C. Ande, S. van der Zwaag, S. Curtarolo, C. Toher, J. J. Plata, G. Ceder, K. Persson, and M. Asta, % ART100 - aflow 30966 {\it Charting the Complete Elastic properties of Inorganic Crystalline Compounds}, % ART100 - aflow 30966 submitted (2014). % ART100 - aflow 30966 % ART100 - aflow 30966 \item[{\bf 99.\,}]{} C. M. Rost, E. Sachet, T. Borman, A. Moballegh, E. C. Dickey, D. Hou, J. L. Jones, S. Curtarolo, and J.-P. Maria, % ART99 - aflow 30966 {\it Infrared excitons in refractory systems}, % ART99 - aflow 30966 submitted (2014). % ART99 - aflow 30966 % ART99 - aflow 30966 \item[{\bf 98.\,}]{} J. Yong, Y. Jiang, D. Usanmaz, S. Curtarolo, X. Zhang, L. Li, X. Pan, J. Shin, I. Tachuchi, and R. L. Greene, % ART98 - aflow 30966 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30966 Appl. Phys. Lett. {\bf VV}, PP (2014). % ART98 - aflow 30966 % ART98 - aflow 30966 \item[{\bf 97.\,}]{} E. Sachet, C. T. Shelton, J. S. Harris, B. E. Gaddy, D. L. Irving, S. Curtarolo, B. F. Donovan, P. E. Hopkins, P. A. Sharma, A. Lima Sharma, J. Ihlefeld, S. Franzen, and J.-P. Maria, % ART97 - aflow 30966 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30966 submitted (2014). % ART97 - aflow 30966 % ART97 - aflow 30966 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30966 {\it High-throughput computational screening of thermal conductivity, Debye temperature, and Gr\"{u}neisen parameter using a quasiharmonic Debye model}, % ART96 - aflow 30966 Phys. Rev. B {\bf 90}, 174107 (2014). % ART96 - aflow 30966 % ART96 - aflow 30966 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30966 {\it Low thermal conductivity and triaxial phononic anisotropy of SnSe}, % ART95 - aflow 30966 Appl. Phys. Lett. {\bf 105}, 101907 (2014). % ART95 - aflow 30966 % ART95 - aflow 30966 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30966 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30966 submitted (2014). % ART94 - aflow 30966 % ART94 - aflow 30966 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30966 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional for accelerated materials discovery}, % ART93 - aflow 30966 submitted (2014). % ART93 - aflow 30966 % ART93 - aflow 30966 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30966 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30966 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30966 % ART92 - aflow 30966 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30966 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30966 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30966 % ART91 - aflow 30966 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30966 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30966 submitted (2014). % ART90 - aflow 30966 % ART90 - aflow 30966 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30966 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30966 % ART89 - aflow 30966 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30966 {\it Ordering and growth of rare gas films (Xe, Kr, Ar, and Ne) on the ten-fold quasicrystalline approximant Al$_{13}$Co$_{4}$(100) surface}, % ART88 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30966 % ART88 - aflow 30966 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30966 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput statistical study}, % ART85 - aflow 30966 Adv. Funct. Mater. doi=10.1002/adfm.201401201 (2014). % ART85 - aflow 30966 % ART85 - aflow 30966 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30966 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30966 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30966 % ART84 - aflow 30966 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30966 {\it Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach}, % ART87 - aflow 30966 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30966 % ART87 - aflow 30966 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30966 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30966 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30966 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30966 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30966 % ART86 - aflow 30966 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30966 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30966 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30966 % ART83 - aflow 30966 \item[{\bf 82.\,}]{} R. Rao, N. Pierce, D. Liptak, D. Hooper, G. Sargent, S. L. Semiatin, S. Curtarolo, A. R. Harutyunyan, and B. Maruyama, % ART82 - aflow 30966 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30966 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30966 % ART82 - aflow 30966 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30966 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30966 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30966 % ART81 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30966 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30966 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30966 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30966 % ART79 - aflow 30966 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30966 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30966 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30966 % ART78 - aflow 30966 \item[{\bf 80.\,}]{} G. S. Rohrer, M. Affatigato, M. Backhaus, R. K. Bordia, H. M. Chan, S. Curtarolo, A. Demkov, J. N. Eckstein, K. T. Faber, J. E. Garay, Y. Gogotsi, L. Huang, L. E. Jones, S. V. Kalilin, R. J. Lad, C. G. Levi, J. Levy, J.-P. Maria, L. Mattos Jr., A. Navrotsky, N. Orlovskaya, C. Pantano, J. F. Stebbins, T. S. Sudarshan, T. Tani, and K. S. Weil, % ART80 - aflow 30966 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30966 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30966 % ART80 - aflow 30966 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30966 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30966 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30966 % ART77 - aflow 30966 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30966 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30966 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30966 % ART76 - aflow 30966 \item[{\bf 75.\,}]{} S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, % ART75 - aflow 30966 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30966 % ART75 - aflow 30966 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30966 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30966 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30966 % ART74 - aflow 30966 \item[{\bf 73.\,}]{} S. Lam, M. Gasc\'{o}n, R. Hawrami, W. Setyawan, S. Curtarolo, R. S. Feigelson, and R. M. Gaum\'{e}, % ART73 - aflow 30966 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30966 % ART73 - aflow 30966 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30966 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30966 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30966 % ART71 - aflow 30966 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30966 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30966 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30966 % ART70 - aflow 30966 \item[{\bf 65.\,}]{} S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, % ART65 - aflow 30966 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30966 % ART65 - aflow 30966 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30966 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30966 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30966 % ART72 - aflow 30966 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30966 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30966 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30966 % ART69 - aflow 30966 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30966 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30966 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30966 % ART68 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30966 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30966 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30966 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30966 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30966 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30966 % ART67 - aflow 30966 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30966 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30966 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30966 % ART66 - aflow 30966 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30966 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30966 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30966 % ART64 - aflow 30966 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30966 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30966 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30966 % ART63 - aflow 30966 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30966 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30966 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30966 % ART61 - aflow 30966 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30966 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30966 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30966 % ART60 - aflow 30966 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30966 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30966 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30966 % ART59 - aflow 30966 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30966 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30966 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30966 % ART54 - aflow 30966 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30966 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30966 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30966 % ART62 - aflow 30966 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30966 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30966 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30966 % ART58 - aflow 30966 \\{\it {\bf Note:} \\ % ART58 - aflow 30966 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30966 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30966 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30966 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30966 % ART57 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30966 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30966 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30966 % ART56 - aflow 30966 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30966 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30966 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30966 % ART55 - aflow 30966 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30966 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30966 % ART53 - aflow 30966 \item[{\bf 52.\,}]{} F. Cervantes-Sodi, T. P. McNicholas, J. G. Simmons Jr., J. Liu, G. Csany, A. C. Ferrari, and S. Curtarolo, % ART52 - aflow 30966 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30966 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30966 % ART52 - aflow 30966 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30966 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30966 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30966 % ART51 - aflow 30966 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30966 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30966 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30966 % ART50 - aflow 30966 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30966 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30966 % ART49 - aflow 30966 \item[{\bf 42.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, N. Li, A. Jiang, T. Y. Tan, E. Mora, K. Bolton, and A. R. Harutyunyan, % ART42 - aflow 30966 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30966 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30966 % ART42 - aflow 30966 \item[{\bf 48.\,}]{} H. I. Li, K. Pussi, K. J. Hanna, L.-L. Wang, D. D. Johnson, H.-P. Cheng, H. Shin, S. Curtarolo, W. Moritz, J. A. Smerdon, R. McGrath, and R. D. Diehl, % ART48 - aflow 30966 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30966 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30966 % ART48 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30966 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30966 {\newline {\sf \bf Viewpoint}: G. Held, {\it Nanospheres on a silver plate}, Physics {\bf 2}, 64 (2009). \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1103/Physics.2.64}{[link]}}{}}% ART48 - aflow 30966 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30966 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30966 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30966 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30966 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30966 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30966 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30966 % ART47 - aflow 30966 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30966 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30966 % ART46 - aflow 30966 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30966 {\it Thermopower of molecular junctions}, % ART45 - aflow 30966 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30966 % ART45 - aflow 30966 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30966 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30966 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30966 % ART44 - aflow 30966 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30966 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30966 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30966 % ART41 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30966 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30966 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30966 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30966 % ART40 - aflow 30966 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30966 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30966 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30966 % ART43 - aflow 30966 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30966 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30966 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30966 % ART39 - aflow 30966 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30966 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30966 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30966 % ART38 - aflow 30966 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30966 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30966 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30966 % ART37 - aflow 30966 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30966 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30966 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30966 % ART36 - aflow 30966 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30966 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30966 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30966 % ART35 - aflow 30966 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30966 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30966 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30966 % ART34 - aflow 30966 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30966 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30966 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30966 % ART33 - aflow 30966 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30966 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30966 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30966 % ART32 - aflow 30966 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30966 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30966 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30966 % ART31 - aflow 30966 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30966 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30966 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30966 % ART30 - aflow 30966 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30966 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30966 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30966 % ART29 - aflow 30966 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30966 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30966 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30966 % ART28 - aflow 30966 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30966 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30966 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30966 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30966 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30966 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30966 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30966 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30966 % ART26 - aflow 30966 \item[{\bf 25.\,}]{} K. Pussi, N. Ferralis, M. Mihalkovic, M. Widom, S. Curtarolo, M. Gierer, C. J. Jenks, I. R. Fisher, and R. D. Diehl, % ART25 - aflow 30966 {\it The use of periodic approximants in the dynamical low-energy electron diffraction study of the quasicrystalline 10-fold surface of decagonal Al-Ni-Co}, % ART25 - aflow 30966 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30966 % ART25 - aflow 30966 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30966 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30966 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30966 % ART24 - aflow 30966 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30966 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30966 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30966 % ART23 - aflow 30966 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30966 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30966 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30966 % ART22 - aflow 30966 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30966 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30966 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30966 % ART21 - aflow 30966 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30966 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30966 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30966 % ART20 - aflow 30966 \\{\it {\bf Awards:} \\ % ART20 - aflow 30966 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30966 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30966 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30966 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30966 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30966 % ART19 - aflow 30966 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30966 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30966 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30966 % ART18 - aflow 30966 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30966 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30966 Invited article for Journal Measurement Science \& Technology, Special Feature Combinatorial and High-Throughput Materials Research, Meas. Sci. Technol. {\bf 16}, 296-301 (2005). % ART17 - aflow 30966 % ART17 - aflow 30966 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30966 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30966 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30966 % ART16 - aflow 30966 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.-Q. Chen, and Z.-K. Liu, % ART15 - aflow 30966 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30966 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30966 % ART15 - aflow 30966 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30966 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30966 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30966 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30966 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30966 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30966 % ART13 - aflow 30966 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30966 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30966 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30966 % ART12 - aflow 30966 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30966 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30966 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30966 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30966 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30966 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30966 % ART10 - aflow 30966 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30966 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30966 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30966 % ART09 - aflow 30966 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30966 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30966 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30966 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30966 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30966 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30966 % ART07 - aflow 30966 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30966 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30966 % ART03 - aflow 30966 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30966 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30966 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30966 % ART06 - aflow 30966 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30966 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30966 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30966 % ART05 - aflow 30966 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30966 {\it Wetting transitions of Ne}, % ART04 - aflow 30966 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30966 % ART04 - aflow 30966 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30966 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30966 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30966 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30966 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30966 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • AFLOW v30966
  • Thrust: scintillators %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Publications} \label{publications} [Articles can be accessed through the embedded link. Only published, submitted and ``in press'' articles are listed. The list might be slightly out of order.] \begin{itemize} \item[{\bf 100.\,}]{} M. de Jong, W. Chen, T. Angsten, A. Jain, R. Notestine, A. Gamst, M. Sluiter, C. Ande, S. van der Zwaag, S. Curtarolo, C. Toher, J. J. Plata, G. Ceder, K. Persson, and M. Asta, % ART100 - aflow 30966 {\it Charting the Complete Elastic properties of Inorganic Crystalline Compounds}, % ART100 - aflow 30966 submitted (2014). % ART100 - aflow 30966 % ART100 - aflow 30966 \item[{\bf 99.\,}]{} C. M. Rost, E. Sachet, T. Borman, A. Moballegh, E. C. Dickey, D. Hou, J. L. Jones, S. Curtarolo, and J.-P. Maria, % ART99 - aflow 30966 {\it Infrared excitons in refractory systems}, % ART99 - aflow 30966 submitted (2014). % ART99 - aflow 30966 % ART99 - aflow 30966 \item[{\bf 98.\,}]{} J. Yong, Y. Jiang, D. Usanmaz, S. Curtarolo, X. Zhang, L. Li, X. Pan, J. Shin, I. Tachuchi, and R. L. Greene, % ART98 - aflow 30966 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30966 Appl. Phys. Lett. {\bf VV}, PP (2014). % ART98 - aflow 30966 % ART98 - aflow 30966 \item[{\bf 97.\,}]{} E. Sachet, C. T. Shelton, J. S. Harris, B. E. Gaddy, D. L. Irving, S. Curtarolo, B. F. Donovan, P. E. Hopkins, P. A. Sharma, A. Lima Sharma, J. Ihlefeld, S. Franzen, and J.-P. Maria, % ART97 - aflow 30966 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30966 submitted (2014). % ART97 - aflow 30966 % ART97 - aflow 30966 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30966 {\it High-throughput computational screening of thermal conductivity, Debye temperature, and Gr\"{u}neisen parameter using a quasiharmonic Debye model}, % ART96 - aflow 30966 Phys. Rev. B {\bf 90}, 174107 (2014). % ART96 - aflow 30966 % ART96 - aflow 30966 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30966 {\it Low thermal conductivity and triaxial phononic anisotropy of SnSe}, % ART95 - aflow 30966 Appl. Phys. Lett. {\bf 105}, 101907 (2014). % ART95 - aflow 30966 % ART95 - aflow 30966 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30966 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30966 submitted (2014). % ART94 - aflow 30966 % ART94 - aflow 30966 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30966 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional for accelerated materials discovery}, % ART93 - aflow 30966 submitted (2014). % ART93 - aflow 30966 % ART93 - aflow 30966 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30966 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30966 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30966 % ART92 - aflow 30966 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30966 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30966 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30966 % ART91 - aflow 30966 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30966 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30966 submitted (2014). % ART90 - aflow 30966 % ART90 - aflow 30966 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30966 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30966 % ART89 - aflow 30966 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30966 {\it Ordering and growth of rare gas films (Xe, Kr, Ar, and Ne) on the ten-fold quasicrystalline approximant Al$_{13}$Co$_{4}$(100) surface}, % ART88 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30966 % ART88 - aflow 30966 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30966 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput statistical study}, % ART85 - aflow 30966 Adv. Funct. Mater. doi=10.1002/adfm.201401201 (2014). % ART85 - aflow 30966 % ART85 - aflow 30966 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30966 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30966 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30966 % ART84 - aflow 30966 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30966 {\it Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach}, % ART87 - aflow 30966 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30966 % ART87 - aflow 30966 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30966 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30966 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30966 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30966 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30966 % ART86 - aflow 30966 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30966 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30966 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30966 % ART83 - aflow 30966 \item[{\bf 82.\,}]{} R. Rao, N. Pierce, D. Liptak, D. Hooper, G. Sargent, S. L. Semiatin, S. Curtarolo, A. R. Harutyunyan, and B. Maruyama, % ART82 - aflow 30966 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30966 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30966 % ART82 - aflow 30966 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30966 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30966 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30966 % ART81 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30966 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30966 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30966 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30966 % ART79 - aflow 30966 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30966 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30966 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30966 % ART78 - aflow 30966 \item[{\bf 80.\,}]{} G. S. Rohrer, M. Affatigato, M. Backhaus, R. K. Bordia, H. M. Chan, S. Curtarolo, A. Demkov, J. N. Eckstein, K. T. Faber, J. E. Garay, Y. Gogotsi, L. Huang, L. E. Jones, S. V. Kalilin, R. J. Lad, C. G. Levi, J. Levy, J.-P. Maria, L. Mattos Jr., A. Navrotsky, N. Orlovskaya, C. Pantano, J. F. Stebbins, T. S. Sudarshan, T. Tani, and K. S. Weil, % ART80 - aflow 30966 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30966 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30966 % ART80 - aflow 30966 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30966 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30966 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30966 % ART77 - aflow 30966 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30966 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30966 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30966 % ART76 - aflow 30966 \item[{\bf 75.\,}]{} S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, % ART75 - aflow 30966 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30966 % ART75 - aflow 30966 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30966 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30966 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30966 % ART74 - aflow 30966 \item[{\bf 73.\,}]{} S. Lam, M. Gasc\'{o}n, R. Hawrami, W. Setyawan, S. Curtarolo, R. S. Feigelson, and R. M. Gaum\'{e}, % ART73 - aflow 30966 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30966 % ART73 - aflow 30966 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30966 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30966 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30966 % ART71 - aflow 30966 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30966 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30966 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30966 % ART70 - aflow 30966 \item[{\bf 65.\,}]{} S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, % ART65 - aflow 30966 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30966 % ART65 - aflow 30966 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30966 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30966 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30966 % ART72 - aflow 30966 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30966 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30966 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30966 % ART69 - aflow 30966 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30966 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30966 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30966 % ART68 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30966 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30966 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30966 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30966 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30966 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30966 % ART67 - aflow 30966 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30966 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30966 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30966 % ART66 - aflow 30966 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30966 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30966 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30966 % ART64 - aflow 30966 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30966 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30966 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30966 % ART63 - aflow 30966 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30966 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30966 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30966 % ART61 - aflow 30966 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30966 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30966 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30966 % ART60 - aflow 30966 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30966 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30966 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30966 % ART59 - aflow 30966 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30966 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30966 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30966 % ART54 - aflow 30966 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30966 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30966 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30966 % ART62 - aflow 30966 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30966 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30966 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30966 % ART58 - aflow 30966 \\{\it {\bf Note:} \\ % ART58 - aflow 30966 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30966 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30966 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30966 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30966 % ART57 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30966 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30966 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30966 % ART56 - aflow 30966 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30966 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30966 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30966 % ART55 - aflow 30966 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30966 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30966 % ART53 - aflow 30966 \item[{\bf 52.\,}]{} F. Cervantes-Sodi, T. P. McNicholas, J. G. Simmons Jr., J. Liu, G. Csany, A. C. Ferrari, and S. Curtarolo, % ART52 - aflow 30966 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30966 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30966 % ART52 - aflow 30966 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30966 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30966 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30966 % ART51 - aflow 30966 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30966 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30966 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30966 % ART50 - aflow 30966 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30966 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30966 % ART49 - aflow 30966 \item[{\bf 42.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, N. Li, A. Jiang, T. Y. Tan, E. Mora, K. Bolton, and A. R. Harutyunyan, % ART42 - aflow 30966 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30966 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30966 % ART42 - aflow 30966 \item[{\bf 48.\,}]{} H. I. Li, K. Pussi, K. J. Hanna, L.-L. Wang, D. D. Johnson, H.-P. Cheng, H. Shin, S. Curtarolo, W. Moritz, J. A. Smerdon, R. McGrath, and R. D. Diehl, % ART48 - aflow 30966 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30966 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30966 % ART48 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30966 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30966 {\newline {\sf \bf Viewpoint}: G. Held, {\it Nanospheres on a silver plate}, Physics {\bf 2}, 64 (2009). \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1103/Physics.2.64}{[link]}}{}}% ART48 - aflow 30966 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30966 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30966 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30966 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30966 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30966 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30966 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30966 % ART47 - aflow 30966 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30966 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30966 % ART46 - aflow 30966 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30966 {\it Thermopower of molecular junctions}, % ART45 - aflow 30966 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30966 % ART45 - aflow 30966 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30966 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30966 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30966 % ART44 - aflow 30966 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30966 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30966 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30966 % ART41 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30966 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30966 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30966 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30966 % ART40 - aflow 30966 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30966 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30966 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30966 % ART43 - aflow 30966 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30966 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30966 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30966 % ART39 - aflow 30966 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30966 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30966 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30966 % ART38 - aflow 30966 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30966 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30966 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30966 % ART37 - aflow 30966 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30966 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30966 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30966 % ART36 - aflow 30966 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30966 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30966 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30966 % ART35 - aflow 30966 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30966 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30966 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30966 % ART34 - aflow 30966 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30966 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30966 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30966 % ART33 - aflow 30966 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30966 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30966 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30966 % ART32 - aflow 30966 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30966 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30966 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30966 % ART31 - aflow 30966 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30966 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30966 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30966 % ART30 - aflow 30966 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30966 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30966 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30966 % ART29 - aflow 30966 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30966 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30966 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30966 % ART28 - aflow 30966 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30966 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30966 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30966 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30966 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30966 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30966 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30966 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30966 % ART26 - aflow 30966 \item[{\bf 25.\,}]{} K. Pussi, N. Ferralis, M. Mihalkovic, M. Widom, S. Curtarolo, M. Gierer, C. J. Jenks, I. R. Fisher, and R. D. Diehl, % ART25 - aflow 30966 {\it The use of periodic approximants in the dynamical low-energy electron diffraction study of the quasicrystalline 10-fold surface of decagonal Al-Ni-Co}, % ART25 - aflow 30966 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30966 % ART25 - aflow 30966 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30966 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30966 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30966 % ART24 - aflow 30966 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30966 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30966 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30966 % ART23 - aflow 30966 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30966 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30966 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30966 % ART22 - aflow 30966 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30966 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30966 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30966 % ART21 - aflow 30966 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30966 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30966 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30966 % ART20 - aflow 30966 \\{\it {\bf Awards:} \\ % ART20 - aflow 30966 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30966 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30966 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30966 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30966 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30966 % ART19 - aflow 30966 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30966 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30966 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30966 % ART18 - aflow 30966 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30966 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30966 Invited article for Journal Measurement Science \& Technology, Special Feature Combinatorial and High-Throughput Materials Research, Meas. Sci. Technol. {\bf 16}, 296-301 (2005). % ART17 - aflow 30966 % ART17 - aflow 30966 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30966 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30966 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30966 % ART16 - aflow 30966 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.-Q. Chen, and Z.-K. Liu, % ART15 - aflow 30966 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30966 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30966 % ART15 - aflow 30966 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30966 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30966 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30966 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30966 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30966 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30966 % ART13 - aflow 30966 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30966 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30966 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30966 % ART12 - aflow 30966 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30966 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30966 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30966 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30966 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30966 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30966 % ART10 - aflow 30966 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30966 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30966 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30966 % ART09 - aflow 30966 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30966 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30966 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30966 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30966 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30966 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30966 % ART07 - aflow 30966 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30966 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30966 % ART03 - aflow 30966 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30966 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30966 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30966 % ART06 - aflow 30966 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30966 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30966 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30966 % ART05 - aflow 30966 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30966 {\it Wetting transitions of Ne}, % ART04 - aflow 30966 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30966 % ART04 - aflow 30966 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30966 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30966 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30966 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30966 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30966 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • AFLOW v30966
  • S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, The high-throughput highway to computational materials design, Nature Materials 12(3), 191-201 (2013).
    Note. Editorial: Fuelling discovery by sharing, Nature Materials 12(3), 173 (2013). [pdf] [doi]
  • M. Gascón, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr3(Ce) under isostatic pressure, Radiation Measurements, 56, 70-75 (2013).
  • S. Lam, M. Gascón, S. Podowitz, S. Curtarolo, and R. S. Feigelson, Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K, IEEE Trans. Nucl. Sci. 60(2), 993-999.
  • R. M. Gaumé, S. Lam, M. Gascón, W. Setyawan, S. Curtarolo, and R. S. Feigelson, An apparatus for studying scintillator properties at high isostatic pressures, Rev. Sci. Instrum. 84, 015109 (2013).
  • S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab initio calculations, Comp. Mat. Sci. 58, 227-235 (2012).
  • S. Lam, M. Gascón, R. Hawrami, W. Setyawan, S. Curtarolo, R. S. Feigelson, and R. M. Gaumé, Nonproportionality and Scintillation Studies of Eu:SrI2 From 295 to 5K, IEEE Trans. Nucl. Sci. 58(5), 2052-2056 (2012).
  • W. Setyawan, R. M. Gaumé, S. Lam, R. S. Feigelson, and S. Curtarolo, High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials, ACS Comb. Sci. 13(4), 382-390 (2011).
  • W. Setyawan and S. Curtarolo, High-throughput electronic structure calculations: challenges and tools, Comp. Mat. Sci. 49, 299-312 (2010).
    Note:
    Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014 (April 2014).
  • Thrust: review %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Publications} \label{publications} [Articles can be accessed through the embedded link. Only published, submitted and ``in press'' articles are listed. The list might be slightly out of order.] \begin{itemize} \item[{\bf 100.\,}]{} M. de Jong, W. Chen, T. Angsten, A. Jain, R. Notestine, A. Gamst, M. Sluiter, C. Ande, S. van der Zwaag, S. Curtarolo, C. Toher, J. J. Plata, G. Ceder, K. Persson, and M. Asta, % ART100 - aflow 30966 {\it Charting the Complete Elastic properties of Inorganic Crystalline Compounds}, % ART100 - aflow 30966 submitted (2014). % ART100 - aflow 30966 % ART100 - aflow 30966 \item[{\bf 99.\,}]{} C. M. Rost, E. Sachet, T. Borman, A. Moballegh, E. C. Dickey, D. Hou, J. L. Jones, S. Curtarolo, and J.-P. Maria, % ART99 - aflow 30966 {\it Infrared excitons in refractory systems}, % ART99 - aflow 30966 submitted (2014). % ART99 - aflow 30966 % ART99 - aflow 30966 \item[{\bf 98.\,}]{} J. Yong, Y. Jiang, D. Usanmaz, S. Curtarolo, X. Zhang, L. Li, X. Pan, J. Shin, I. Tachuchi, and R. L. Greene, % ART98 - aflow 30966 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30966 Appl. Phys. Lett. {\bf VV}, PP (2014). % ART98 - aflow 30966 % ART98 - aflow 30966 \item[{\bf 97.\,}]{} E. Sachet, C. T. Shelton, J. S. Harris, B. E. Gaddy, D. L. Irving, S. Curtarolo, B. F. Donovan, P. E. Hopkins, P. A. Sharma, A. Lima Sharma, J. Ihlefeld, S. Franzen, and J.-P. Maria, % ART97 - aflow 30966 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30966 submitted (2014). % ART97 - aflow 30966 % ART97 - aflow 30966 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30966 {\it High-throughput computational screening of thermal conductivity, Debye temperature, and Gr\"{u}neisen parameter using a quasiharmonic Debye model}, % ART96 - aflow 30966 Phys. Rev. B {\bf 90}, 174107 (2014). % ART96 - aflow 30966 % ART96 - aflow 30966 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30966 {\it Low thermal conductivity and triaxial phononic anisotropy of SnSe}, % ART95 - aflow 30966 Appl. Phys. Lett. {\bf 105}, 101907 (2014). % ART95 - aflow 30966 % ART95 - aflow 30966 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30966 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30966 submitted (2014). % ART94 - aflow 30966 % ART94 - aflow 30966 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30966 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional for accelerated materials discovery}, % ART93 - aflow 30966 submitted (2014). % ART93 - aflow 30966 % ART93 - aflow 30966 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30966 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30966 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30966 % ART92 - aflow 30966 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30966 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30966 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30966 % ART91 - aflow 30966 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30966 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30966 submitted (2014). % ART90 - aflow 30966 % ART90 - aflow 30966 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30966 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30966 % ART89 - aflow 30966 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30966 {\it Ordering and growth of rare gas films (Xe, Kr, Ar, and Ne) on the ten-fold quasicrystalline approximant Al$_{13}$Co$_{4}$(100) surface}, % ART88 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30966 % ART88 - aflow 30966 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30966 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput statistical study}, % ART85 - aflow 30966 Adv. Funct. Mater. doi=10.1002/adfm.201401201 (2014). % ART85 - aflow 30966 % ART85 - aflow 30966 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30966 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30966 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30966 % ART84 - aflow 30966 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30966 {\it Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach}, % ART87 - aflow 30966 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30966 % ART87 - aflow 30966 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30966 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30966 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30966 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30966 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30966 % ART86 - aflow 30966 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30966 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30966 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30966 % ART83 - aflow 30966 \item[{\bf 82.\,}]{} R. Rao, N. Pierce, D. Liptak, D. Hooper, G. Sargent, S. L. Semiatin, S. Curtarolo, A. R. Harutyunyan, and B. Maruyama, % ART82 - aflow 30966 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30966 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30966 % ART82 - aflow 30966 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30966 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30966 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30966 % ART81 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30966 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30966 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30966 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30966 % ART79 - aflow 30966 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30966 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30966 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30966 % ART78 - aflow 30966 \item[{\bf 80.\,}]{} G. S. Rohrer, M. Affatigato, M. Backhaus, R. K. Bordia, H. M. Chan, S. Curtarolo, A. Demkov, J. N. Eckstein, K. T. Faber, J. E. Garay, Y. Gogotsi, L. Huang, L. E. Jones, S. V. Kalilin, R. J. Lad, C. G. Levi, J. Levy, J.-P. Maria, L. Mattos Jr., A. Navrotsky, N. Orlovskaya, C. Pantano, J. F. Stebbins, T. S. Sudarshan, T. Tani, and K. S. Weil, % ART80 - aflow 30966 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30966 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30966 % ART80 - aflow 30966 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30966 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30966 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30966 % ART77 - aflow 30966 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30966 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30966 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30966 % ART76 - aflow 30966 \item[{\bf 75.\,}]{} S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, % ART75 - aflow 30966 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30966 % ART75 - aflow 30966 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30966 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30966 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30966 % ART74 - aflow 30966 \item[{\bf 73.\,}]{} S. Lam, M. Gasc\'{o}n, R. Hawrami, W. Setyawan, S. Curtarolo, R. S. Feigelson, and R. M. Gaum\'{e}, % ART73 - aflow 30966 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30966 % ART73 - aflow 30966 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30966 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30966 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30966 % ART71 - aflow 30966 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30966 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30966 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30966 % ART70 - aflow 30966 \item[{\bf 65.\,}]{} S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, % ART65 - aflow 30966 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30966 % ART65 - aflow 30966 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30966 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30966 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30966 % ART72 - aflow 30966 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30966 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30966 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30966 % ART69 - aflow 30966 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30966 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30966 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30966 % ART68 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30966 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30966 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30966 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30966 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30966 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30966 % ART67 - aflow 30966 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30966 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30966 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30966 % ART66 - aflow 30966 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30966 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30966 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30966 % ART64 - aflow 30966 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30966 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30966 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30966 % ART63 - aflow 30966 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30966 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30966 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30966 % ART61 - aflow 30966 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30966 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30966 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30966 % ART60 - aflow 30966 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30966 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30966 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30966 % ART59 - aflow 30966 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30966 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30966 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30966 % ART54 - aflow 30966 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30966 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30966 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30966 % ART62 - aflow 30966 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30966 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30966 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30966 % ART58 - aflow 30966 \\{\it {\bf Note:} \\ % ART58 - aflow 30966 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30966 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30966 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30966 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30966 % ART57 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30966 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30966 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30966 % ART56 - aflow 30966 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30966 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30966 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30966 % ART55 - aflow 30966 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30966 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30966 % ART53 - aflow 30966 \item[{\bf 52.\,}]{} F. Cervantes-Sodi, T. P. McNicholas, J. G. Simmons Jr., J. Liu, G. Csany, A. C. Ferrari, and S. Curtarolo, % ART52 - aflow 30966 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30966 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30966 % ART52 - aflow 30966 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30966 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30966 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30966 % ART51 - aflow 30966 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30966 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30966 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30966 % ART50 - aflow 30966 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30966 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30966 % ART49 - aflow 30966 \item[{\bf 42.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, N. Li, A. Jiang, T. Y. Tan, E. Mora, K. Bolton, and A. R. Harutyunyan, % ART42 - aflow 30966 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30966 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30966 % ART42 - aflow 30966 \item[{\bf 48.\,}]{} H. I. Li, K. Pussi, K. J. Hanna, L.-L. Wang, D. D. Johnson, H.-P. Cheng, H. Shin, S. Curtarolo, W. Moritz, J. A. Smerdon, R. McGrath, and R. D. Diehl, % ART48 - aflow 30966 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30966 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30966 % ART48 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30966 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30966 {\newline {\sf \bf Viewpoint}: G. Held, {\it Nanospheres on a silver plate}, Physics {\bf 2}, 64 (2009). \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1103/Physics.2.64}{[link]}}{}}% ART48 - aflow 30966 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30966 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30966 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30966 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30966 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30966 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30966 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30966 % ART47 - aflow 30966 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30966 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30966 % ART46 - aflow 30966 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30966 {\it Thermopower of molecular junctions}, % ART45 - aflow 30966 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30966 % ART45 - aflow 30966 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30966 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30966 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30966 % ART44 - aflow 30966 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30966 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30966 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30966 % ART41 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30966 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30966 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30966 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30966 % ART40 - aflow 30966 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30966 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30966 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30966 % ART43 - aflow 30966 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30966 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30966 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30966 % ART39 - aflow 30966 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30966 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30966 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30966 % ART38 - aflow 30966 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30966 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30966 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30966 % ART37 - aflow 30966 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30966 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30966 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30966 % ART36 - aflow 30966 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30966 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30966 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30966 % ART35 - aflow 30966 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30966 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30966 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30966 % ART34 - aflow 30966 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30966 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30966 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30966 % ART33 - aflow 30966 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30966 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30966 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30966 % ART32 - aflow 30966 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30966 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30966 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30966 % ART31 - aflow 30966 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30966 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30966 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30966 % ART30 - aflow 30966 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30966 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30966 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30966 % ART29 - aflow 30966 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30966 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30966 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30966 % ART28 - aflow 30966 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30966 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30966 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30966 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30966 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30966 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30966 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30966 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30966 % ART26 - aflow 30966 \item[{\bf 25.\,}]{} K. Pussi, N. Ferralis, M. Mihalkovic, M. Widom, S. Curtarolo, M. Gierer, C. J. Jenks, I. R. Fisher, and R. D. Diehl, % ART25 - aflow 30966 {\it The use of periodic approximants in the dynamical low-energy electron diffraction study of the quasicrystalline 10-fold surface of decagonal Al-Ni-Co}, % ART25 - aflow 30966 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30966 % ART25 - aflow 30966 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30966 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30966 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30966 % ART24 - aflow 30966 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30966 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30966 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30966 % ART23 - aflow 30966 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30966 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30966 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30966 % ART22 - aflow 30966 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30966 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30966 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30966 % ART21 - aflow 30966 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30966 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30966 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30966 % ART20 - aflow 30966 \\{\it {\bf Awards:} \\ % ART20 - aflow 30966 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30966 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30966 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30966 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30966 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30966 % ART19 - aflow 30966 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30966 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30966 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30966 % ART18 - aflow 30966 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30966 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30966 Invited article for Journal Measurement Science \& Technology, Special Feature Combinatorial and High-Throughput Materials Research, Meas. Sci. Technol. {\bf 16}, 296-301 (2005). % ART17 - aflow 30966 % ART17 - aflow 30966 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30966 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30966 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30966 % ART16 - aflow 30966 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.-Q. Chen, and Z.-K. Liu, % ART15 - aflow 30966 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30966 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30966 % ART15 - aflow 30966 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30966 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30966 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30966 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30966 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30966 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30966 % ART13 - aflow 30966 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30966 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30966 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30966 % ART12 - aflow 30966 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30966 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30966 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30966 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30966 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30966 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30966 % ART10 - aflow 30966 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30966 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30966 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30966 % ART09 - aflow 30966 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30966 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30966 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30966 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30966 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30966 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30966 % ART07 - aflow 30966 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30966 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30966 % ART03 - aflow 30966 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30966 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30966 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30966 % ART06 - aflow 30966 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30966 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30966 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30966 % ART05 - aflow 30966 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30966 {\it Wetting transitions of Ne}, % ART04 - aflow 30966 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30966 % ART04 - aflow 30966 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30966 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30966 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30966 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30966 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30966 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • AFLOW v30966
  • G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach, Phys. Rev. X 3, 041035 (2013).
    Note. Viewpoint: M. Fornari, Computational Materials Discovery Goes Platinum, Physics 6, 140 (2013). [pdf] [doi]
  • S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, The high-throughput highway to computational materials design, Nature Materials 12(3), 191-201 (2013).
    Note. Editorial: Fuelling discovery by sharing, Nature Materials 12(3), 173 (2013). [pdf] [doi]
  • G. S. Rohrer, M. Affatigato, M. Backhaus, R. K. Bordia, H. M. Chan, S. Curtarolo, A. Demkov, J. N. Eckstein, K. T. Faber, J. E. Garay, Y. Gogotsi, L. Huang, L. E. Jones, S. V. Kalilin, R. J. Lad, C. G. Levi, J. Levy, J.-P. Maria, L. Mattos Jr., A. Navrotsky, N. Orlovskaya, C. Pantano, J. F. Stebbins, T. S. Sudarshan, T. Tani, and K. S. Weil, Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science, J. Am. Ceram. Soc., 95(12) 3699-3712 (2012).
  • S. Curtarolo, W. Setyawan, and R. D. Diehl, Gas-Surface Interactions on Quasicrystals, Isr. J. Chem. 51(11-12), 1304-1313 (2011).
  • Thrust: nanoparticles %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Publications} \label{publications} [Articles can be accessed through the embedded link. Only published, submitted and ``in press'' articles are listed. The list might be slightly out of order.] \begin{itemize} \item[{\bf 100.\,}]{} M. de Jong, W. Chen, T. Angsten, A. Jain, R. Notestine, A. Gamst, M. Sluiter, C. Ande, S. van der Zwaag, S. Curtarolo, C. Toher, J. J. Plata, G. Ceder, K. Persson, and M. Asta, % ART100 - aflow 30966 {\it Charting the Complete Elastic properties of Inorganic Crystalline Compounds}, % ART100 - aflow 30966 submitted (2014). % ART100 - aflow 30966 % ART100 - aflow 30966 \item[{\bf 99.\,}]{} C. M. Rost, E. Sachet, T. Borman, A. Moballegh, E. C. Dickey, D. Hou, J. L. Jones, S. Curtarolo, and J.-P. Maria, % ART99 - aflow 30966 {\it Infrared excitons in refractory systems}, % ART99 - aflow 30966 submitted (2014). % ART99 - aflow 30966 % ART99 - aflow 30966 \item[{\bf 98.\,}]{} J. Yong, Y. Jiang, D. Usanmaz, S. Curtarolo, X. Zhang, L. Li, X. Pan, J. Shin, I. Tachuchi, and R. L. Greene, % ART98 - aflow 30966 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30966 Appl. Phys. Lett. {\bf VV}, PP (2014). % ART98 - aflow 30966 % ART98 - aflow 30966 \item[{\bf 97.\,}]{} E. Sachet, C. T. Shelton, J. S. Harris, B. E. Gaddy, D. L. Irving, S. Curtarolo, B. F. Donovan, P. E. Hopkins, P. A. Sharma, A. Lima Sharma, J. Ihlefeld, S. Franzen, and J.-P. Maria, % ART97 - aflow 30966 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30966 submitted (2014). % ART97 - aflow 30966 % ART97 - aflow 30966 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30966 {\it High-throughput computational screening of thermal conductivity, Debye temperature, and Gr\"{u}neisen parameter using a quasiharmonic Debye model}, % ART96 - aflow 30966 Phys. Rev. B {\bf 90}, 174107 (2014). % ART96 - aflow 30966 % ART96 - aflow 30966 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30966 {\it Low thermal conductivity and triaxial phononic anisotropy of SnSe}, % ART95 - aflow 30966 Appl. Phys. Lett. {\bf 105}, 101907 (2014). % ART95 - aflow 30966 % ART95 - aflow 30966 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30966 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30966 submitted (2014). % ART94 - aflow 30966 % ART94 - aflow 30966 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30966 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional for accelerated materials discovery}, % ART93 - aflow 30966 submitted (2014). % ART93 - aflow 30966 % ART93 - aflow 30966 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30966 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30966 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30966 % ART92 - aflow 30966 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30966 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30966 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30966 % ART91 - aflow 30966 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30966 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30966 submitted (2014). % ART90 - aflow 30966 % ART90 - aflow 30966 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30966 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30966 % ART89 - aflow 30966 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30966 {\it Ordering and growth of rare gas films (Xe, Kr, Ar, and Ne) on the ten-fold quasicrystalline approximant Al$_{13}$Co$_{4}$(100) surface}, % ART88 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30966 % ART88 - aflow 30966 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30966 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput statistical study}, % ART85 - aflow 30966 Adv. Funct. Mater. doi=10.1002/adfm.201401201 (2014). % ART85 - aflow 30966 % ART85 - aflow 30966 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30966 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30966 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30966 % ART84 - aflow 30966 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30966 {\it Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach}, % ART87 - aflow 30966 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30966 % ART87 - aflow 30966 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30966 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30966 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30966 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30966 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30966 % ART86 - aflow 30966 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30966 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30966 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30966 % ART83 - aflow 30966 \item[{\bf 82.\,}]{} R. Rao, N. Pierce, D. Liptak, D. Hooper, G. Sargent, S. L. Semiatin, S. Curtarolo, A. R. Harutyunyan, and B. Maruyama, % ART82 - aflow 30966 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30966 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30966 % ART82 - aflow 30966 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30966 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30966 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30966 % ART81 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30966 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30966 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30966 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30966 % ART79 - aflow 30966 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30966 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30966 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30966 % ART78 - aflow 30966 \item[{\bf 80.\,}]{} G. S. Rohrer, M. Affatigato, M. Backhaus, R. K. Bordia, H. M. Chan, S. Curtarolo, A. Demkov, J. N. Eckstein, K. T. Faber, J. E. Garay, Y. Gogotsi, L. Huang, L. E. Jones, S. V. Kalilin, R. J. Lad, C. G. Levi, J. Levy, J.-P. Maria, L. Mattos Jr., A. Navrotsky, N. Orlovskaya, C. Pantano, J. F. Stebbins, T. S. Sudarshan, T. Tani, and K. S. Weil, % ART80 - aflow 30966 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30966 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30966 % ART80 - aflow 30966 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30966 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30966 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30966 % ART77 - aflow 30966 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30966 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30966 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30966 % ART76 - aflow 30966 \item[{\bf 75.\,}]{} S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, % ART75 - aflow 30966 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30966 % ART75 - aflow 30966 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30966 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30966 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30966 % ART74 - aflow 30966 \item[{\bf 73.\,}]{} S. Lam, M. Gasc\'{o}n, R. Hawrami, W. Setyawan, S. Curtarolo, R. S. Feigelson, and R. M. Gaum\'{e}, % ART73 - aflow 30966 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30966 % ART73 - aflow 30966 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30966 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30966 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30966 % ART71 - aflow 30966 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30966 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30966 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30966 % ART70 - aflow 30966 \item[{\bf 65.\,}]{} S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, % ART65 - aflow 30966 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30966 % ART65 - aflow 30966 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30966 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30966 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30966 % ART72 - aflow 30966 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30966 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30966 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30966 % ART69 - aflow 30966 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30966 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30966 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30966 % ART68 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30966 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30966 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30966 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30966 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30966 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30966 % ART67 - aflow 30966 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30966 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30966 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30966 % ART66 - aflow 30966 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30966 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30966 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30966 % ART64 - aflow 30966 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30966 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30966 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30966 % ART63 - aflow 30966 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30966 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30966 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30966 % ART61 - aflow 30966 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30966 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30966 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30966 % ART60 - aflow 30966 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30966 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30966 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30966 % ART59 - aflow 30966 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30966 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30966 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30966 % ART54 - aflow 30966 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30966 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30966 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30966 % ART62 - aflow 30966 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30966 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30966 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30966 % ART58 - aflow 30966 \\{\it {\bf Note:} \\ % ART58 - aflow 30966 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30966 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30966 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30966 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30966 % ART57 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30966 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30966 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30966 % ART56 - aflow 30966 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30966 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30966 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30966 % ART55 - aflow 30966 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30966 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30966 % ART53 - aflow 30966 \item[{\bf 52.\,}]{} F. Cervantes-Sodi, T. P. McNicholas, J. G. Simmons Jr., J. Liu, G. Csany, A. C. Ferrari, and S. Curtarolo, % ART52 - aflow 30966 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30966 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30966 % ART52 - aflow 30966 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30966 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30966 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30966 % ART51 - aflow 30966 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30966 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30966 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30966 % ART50 - aflow 30966 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30966 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30966 % ART49 - aflow 30966 \item[{\bf 42.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, N. Li, A. Jiang, T. Y. Tan, E. Mora, K. Bolton, and A. R. Harutyunyan, % ART42 - aflow 30966 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30966 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30966 % ART42 - aflow 30966 \item[{\bf 48.\,}]{} H. I. Li, K. Pussi, K. J. Hanna, L.-L. Wang, D. D. Johnson, H.-P. Cheng, H. Shin, S. Curtarolo, W. Moritz, J. A. Smerdon, R. McGrath, and R. D. Diehl, % ART48 - aflow 30966 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30966 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30966 % ART48 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30966 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30966 {\newline {\sf \bf Viewpoint}: G. Held, {\it Nanospheres on a silver plate}, Physics {\bf 2}, 64 (2009). \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1103/Physics.2.64}{[link]}}{}}% ART48 - aflow 30966 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30966 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30966 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30966 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30966 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30966 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30966 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30966 % ART47 - aflow 30966 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30966 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30966 % ART46 - aflow 30966 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30966 {\it Thermopower of molecular junctions}, % ART45 - aflow 30966 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30966 % ART45 - aflow 30966 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30966 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30966 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30966 % ART44 - aflow 30966 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30966 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30966 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30966 % ART41 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30966 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30966 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30966 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30966 % ART40 - aflow 30966 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30966 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30966 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30966 % ART43 - aflow 30966 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30966 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30966 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30966 % ART39 - aflow 30966 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30966 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30966 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30966 % ART38 - aflow 30966 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30966 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30966 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30966 % ART37 - aflow 30966 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30966 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30966 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30966 % ART36 - aflow 30966 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30966 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30966 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30966 % ART35 - aflow 30966 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30966 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30966 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30966 % ART34 - aflow 30966 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30966 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30966 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30966 % ART33 - aflow 30966 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30966 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30966 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30966 % ART32 - aflow 30966 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30966 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30966 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30966 % ART31 - aflow 30966 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30966 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30966 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30966 % ART30 - aflow 30966 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30966 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30966 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30966 % ART29 - aflow 30966 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30966 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30966 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30966 % ART28 - aflow 30966 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30966 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30966 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30966 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30966 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30966 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30966 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30966 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30966 % ART26 - aflow 30966 \item[{\bf 25.\,}]{} K. Pussi, N. Ferralis, M. Mihalkovic, M. Widom, S. Curtarolo, M. Gierer, C. J. Jenks, I. R. Fisher, and R. D. Diehl, % ART25 - aflow 30966 {\it The use of periodic approximants in the dynamical low-energy electron diffraction study of the quasicrystalline 10-fold surface of decagonal Al-Ni-Co}, % ART25 - aflow 30966 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30966 % ART25 - aflow 30966 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30966 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30966 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30966 % ART24 - aflow 30966 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30966 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30966 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30966 % ART23 - aflow 30966 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30966 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30966 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30966 % ART22 - aflow 30966 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30966 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30966 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30966 % ART21 - aflow 30966 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30966 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30966 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30966 % ART20 - aflow 30966 \\{\it {\bf Awards:} \\ % ART20 - aflow 30966 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30966 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30966 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30966 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30966 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30966 % ART19 - aflow 30966 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30966 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30966 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30966 % ART18 - aflow 30966 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30966 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30966 Invited article for Journal Measurement Science \& Technology, Special Feature Combinatorial and High-Throughput Materials Research, Meas. Sci. Technol. {\bf 16}, 296-301 (2005). % ART17 - aflow 30966 % ART17 - aflow 30966 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30966 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30966 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30966 % ART16 - aflow 30966 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.-Q. Chen, and Z.-K. Liu, % ART15 - aflow 30966 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30966 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30966 % ART15 - aflow 30966 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30966 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30966 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30966 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30966 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30966 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30966 % ART13 - aflow 30966 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30966 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30966 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30966 % ART12 - aflow 30966 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30966 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30966 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30966 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30966 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30966 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30966 % ART10 - aflow 30966 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30966 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30966 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30966 % ART09 - aflow 30966 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30966 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30966 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30966 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30966 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30966 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30966 % ART07 - aflow 30966 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30966 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30966 % ART03 - aflow 30966 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30966 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30966 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30966 % ART06 - aflow 30966 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30966 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30966 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30966 % ART05 - aflow 30966 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30966 {\it Wetting transitions of Ne}, % ART04 - aflow 30966 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30966 % ART04 - aflow 30966 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30966 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30966 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30966 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30966 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30966 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • AFLOW v30966
  • R. Rao, N. Pierce, D. Liptak, D. Hooper, G. Sargent, S. L. Semiatin, S. Curtarolo, A. R. Harutyunyan, and B. Maruyama, Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy, ACS Nano 7(2), 1100-1107 (2013).
  • R. V. Chepulskii and S. Curtarolo, Ab Initio Insights on the Shapes of Platinum Nanocatalysts, ACS-NANO 5(1), 247-254 (2011).
  • F. Cervantes-Sodi, T. P. McNicholas, J. G. Simmons Jr., J. Liu, G. Csany, A. C. Ferrari, and S. Curtarolo, Viscous State Effect on the Activity of Fe Nanocatalysts, ACS-NANO 4(11), 6950-6956 (2010).
  • R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, Surface segregation in nanoparticles from first principles: the case of FePt, Scripta Materialia 62, 179-182 (2010).
  • S. Curtarolo, N. Awasthi, W. Setyawan, N. Li, A. Jiang, T. Y. Tan, E. Mora, K. Bolton, and A. R. Harutyunyan, Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite, Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):.
  • Thrust: high_throughput %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Publications} \label{publications} [Articles can be accessed through the embedded link. Only published, submitted and ``in press'' articles are listed. The list might be slightly out of order.] \begin{itemize} \item[{\bf 100.\,}]{} M. de Jong, W. Chen, T. Angsten, A. Jain, R. Notestine, A. Gamst, M. Sluiter, C. Ande, S. van der Zwaag, S. Curtarolo, C. Toher, J. J. Plata, G. Ceder, K. Persson, and M. Asta, % ART100 - aflow 30966 {\it Charting the Complete Elastic properties of Inorganic Crystalline Compounds}, % ART100 - aflow 30966 submitted (2014). % ART100 - aflow 30966 % ART100 - aflow 30966 \item[{\bf 99.\,}]{} C. M. Rost, E. Sachet, T. Borman, A. Moballegh, E. C. Dickey, D. Hou, J. L. Jones, S. Curtarolo, and J.-P. Maria, % ART99 - aflow 30966 {\it Infrared excitons in refractory systems}, % ART99 - aflow 30966 submitted (2014). % ART99 - aflow 30966 % ART99 - aflow 30966 \item[{\bf 98.\,}]{} J. Yong, Y. Jiang, D. Usanmaz, S. Curtarolo, X. Zhang, L. Li, X. Pan, J. Shin, I. Tachuchi, and R. L. Greene, % ART98 - aflow 30966 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30966 Appl. Phys. Lett. {\bf VV}, PP (2014). % ART98 - aflow 30966 % ART98 - aflow 30966 \item[{\bf 97.\,}]{} E. Sachet, C. T. Shelton, J. S. Harris, B. E. Gaddy, D. L. Irving, S. Curtarolo, B. F. Donovan, P. E. Hopkins, P. A. Sharma, A. Lima Sharma, J. Ihlefeld, S. Franzen, and J.-P. Maria, % ART97 - aflow 30966 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30966 submitted (2014). % ART97 - aflow 30966 % ART97 - aflow 30966 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30966 {\it High-throughput computational screening of thermal conductivity, Debye temperature, and Gr\"{u}neisen parameter using a quasiharmonic Debye model}, % ART96 - aflow 30966 Phys. Rev. B {\bf 90}, 174107 (2014). % ART96 - aflow 30966 % ART96 - aflow 30966 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30966 {\it Low thermal conductivity and triaxial phononic anisotropy of SnSe}, % ART95 - aflow 30966 Appl. Phys. Lett. {\bf 105}, 101907 (2014). % ART95 - aflow 30966 % ART95 - aflow 30966 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30966 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30966 submitted (2014). % ART94 - aflow 30966 % ART94 - aflow 30966 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30966 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional for accelerated materials discovery}, % ART93 - aflow 30966 submitted (2014). % ART93 - aflow 30966 % ART93 - aflow 30966 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30966 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30966 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30966 % ART92 - aflow 30966 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30966 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30966 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30966 % ART91 - aflow 30966 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30966 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30966 submitted (2014). % ART90 - aflow 30966 % ART90 - aflow 30966 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30966 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30966 % ART89 - aflow 30966 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30966 {\it Ordering and growth of rare gas films (Xe, Kr, Ar, and Ne) on the ten-fold quasicrystalline approximant Al$_{13}$Co$_{4}$(100) surface}, % ART88 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30966 % ART88 - aflow 30966 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30966 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput statistical study}, % ART85 - aflow 30966 Adv. Funct. Mater. doi=10.1002/adfm.201401201 (2014). % ART85 - aflow 30966 % ART85 - aflow 30966 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30966 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30966 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30966 % ART84 - aflow 30966 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30966 {\it Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach}, % ART87 - aflow 30966 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30966 % ART87 - aflow 30966 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30966 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30966 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30966 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30966 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30966 % ART86 - aflow 30966 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30966 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30966 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30966 % ART83 - aflow 30966 \item[{\bf 82.\,}]{} R. Rao, N. Pierce, D. Liptak, D. Hooper, G. Sargent, S. L. Semiatin, S. Curtarolo, A. R. Harutyunyan, and B. Maruyama, % ART82 - aflow 30966 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30966 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30966 % ART82 - aflow 30966 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30966 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30966 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30966 % ART81 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30966 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30966 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30966 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30966 % ART79 - aflow 30966 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30966 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30966 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30966 % ART78 - aflow 30966 \item[{\bf 80.\,}]{} G. S. Rohrer, M. Affatigato, M. Backhaus, R. K. Bordia, H. M. Chan, S. Curtarolo, A. Demkov, J. N. Eckstein, K. T. Faber, J. E. Garay, Y. Gogotsi, L. Huang, L. E. Jones, S. V. Kalilin, R. J. Lad, C. G. Levi, J. Levy, J.-P. Maria, L. Mattos Jr., A. Navrotsky, N. Orlovskaya, C. Pantano, J. F. Stebbins, T. S. Sudarshan, T. Tani, and K. S. Weil, % ART80 - aflow 30966 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30966 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30966 % ART80 - aflow 30966 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30966 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30966 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30966 % ART77 - aflow 30966 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30966 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30966 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30966 % ART76 - aflow 30966 \item[{\bf 75.\,}]{} S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, % ART75 - aflow 30966 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30966 % ART75 - aflow 30966 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30966 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30966 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30966 % ART74 - aflow 30966 \item[{\bf 73.\,}]{} S. Lam, M. Gasc\'{o}n, R. Hawrami, W. Setyawan, S. Curtarolo, R. S. Feigelson, and R. M. Gaum\'{e}, % ART73 - aflow 30966 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30966 % ART73 - aflow 30966 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30966 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30966 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30966 % ART71 - aflow 30966 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30966 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30966 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30966 % ART70 - aflow 30966 \item[{\bf 65.\,}]{} S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, % ART65 - aflow 30966 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30966 % ART65 - aflow 30966 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30966 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30966 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30966 % ART72 - aflow 30966 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30966 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30966 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30966 % ART69 - aflow 30966 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30966 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30966 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30966 % ART68 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30966 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30966 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30966 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30966 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30966 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30966 % ART67 - aflow 30966 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30966 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30966 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30966 % ART66 - aflow 30966 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30966 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30966 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30966 % ART64 - aflow 30966 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30966 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30966 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30966 % ART63 - aflow 30966 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30966 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30966 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30966 % ART61 - aflow 30966 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30966 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30966 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30966 % ART60 - aflow 30966 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30966 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30966 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30966 % ART59 - aflow 30966 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30966 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30966 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30966 % ART54 - aflow 30966 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30966 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30966 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30966 % ART62 - aflow 30966 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30966 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30966 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30966 % ART58 - aflow 30966 \\{\it {\bf Note:} \\ % ART58 - aflow 30966 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30966 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30966 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30966 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30966 % ART57 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30966 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30966 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30966 % ART56 - aflow 30966 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30966 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30966 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30966 % ART55 - aflow 30966 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30966 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30966 % ART53 - aflow 30966 \item[{\bf 52.\,}]{} F. Cervantes-Sodi, T. P. McNicholas, J. G. Simmons Jr., J. Liu, G. Csany, A. C. Ferrari, and S. Curtarolo, % ART52 - aflow 30966 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30966 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30966 % ART52 - aflow 30966 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30966 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30966 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30966 % ART51 - aflow 30966 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30966 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30966 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30966 % ART50 - aflow 30966 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30966 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30966 % ART49 - aflow 30966 \item[{\bf 42.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, N. Li, A. Jiang, T. Y. Tan, E. Mora, K. Bolton, and A. R. Harutyunyan, % ART42 - aflow 30966 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30966 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30966 % ART42 - aflow 30966 \item[{\bf 48.\,}]{} H. I. Li, K. Pussi, K. J. Hanna, L.-L. Wang, D. D. Johnson, H.-P. Cheng, H. Shin, S. Curtarolo, W. Moritz, J. A. Smerdon, R. McGrath, and R. D. Diehl, % ART48 - aflow 30966 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30966 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30966 % ART48 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30966 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30966 {\newline {\sf \bf Viewpoint}: G. Held, {\it Nanospheres on a silver plate}, Physics {\bf 2}, 64 (2009). \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1103/Physics.2.64}{[link]}}{}}% ART48 - aflow 30966 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30966 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30966 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30966 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30966 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30966 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30966 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30966 % ART47 - aflow 30966 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30966 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30966 % ART46 - aflow 30966 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30966 {\it Thermopower of molecular junctions}, % ART45 - aflow 30966 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30966 % ART45 - aflow 30966 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30966 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30966 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30966 % ART44 - aflow 30966 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30966 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30966 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30966 % ART41 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30966 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30966 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30966 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30966 % ART40 - aflow 30966 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30966 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30966 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30966 % ART43 - aflow 30966 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30966 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30966 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30966 % ART39 - aflow 30966 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30966 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30966 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30966 % ART38 - aflow 30966 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30966 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30966 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30966 % ART37 - aflow 30966 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30966 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30966 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30966 % ART36 - aflow 30966 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30966 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30966 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30966 % ART35 - aflow 30966 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30966 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30966 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30966 % ART34 - aflow 30966 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30966 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30966 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30966 % ART33 - aflow 30966 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30966 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30966 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30966 % ART32 - aflow 30966 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30966 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30966 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30966 % ART31 - aflow 30966 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30966 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30966 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30966 % ART30 - aflow 30966 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30966 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30966 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30966 % ART29 - aflow 30966 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30966 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30966 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30966 % ART28 - aflow 30966 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30966 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30966 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30966 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30966 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30966 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30966 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30966 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30966 % ART26 - aflow 30966 \item[{\bf 25.\,}]{} K. Pussi, N. Ferralis, M. Mihalkovic, M. Widom, S. Curtarolo, M. Gierer, C. J. Jenks, I. R. Fisher, and R. D. Diehl, % ART25 - aflow 30966 {\it The use of periodic approximants in the dynamical low-energy electron diffraction study of the quasicrystalline 10-fold surface of decagonal Al-Ni-Co}, % ART25 - aflow 30966 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30966 % ART25 - aflow 30966 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30966 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30966 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30966 % ART24 - aflow 30966 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30966 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30966 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30966 % ART23 - aflow 30966 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30966 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30966 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30966 % ART22 - aflow 30966 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30966 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30966 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30966 % ART21 - aflow 30966 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30966 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30966 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30966 % ART20 - aflow 30966 \\{\it {\bf Awards:} \\ % ART20 - aflow 30966 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30966 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30966 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30966 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30966 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30966 % ART19 - aflow 30966 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30966 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30966 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30966 % ART18 - aflow 30966 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30966 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30966 Invited article for Journal Measurement Science \& Technology, Special Feature Combinatorial and High-Throughput Materials Research, Meas. Sci. Technol. {\bf 16}, 296-301 (2005). % ART17 - aflow 30966 % ART17 - aflow 30966 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30966 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30966 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30966 % ART16 - aflow 30966 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.-Q. Chen, and Z.-K. Liu, % ART15 - aflow 30966 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30966 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30966 % ART15 - aflow 30966 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30966 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30966 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30966 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30966 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30966 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30966 % ART13 - aflow 30966 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30966 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30966 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30966 % ART12 - aflow 30966 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30966 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30966 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30966 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30966 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30966 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30966 % ART10 - aflow 30966 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30966 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30966 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30966 % ART09 - aflow 30966 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30966 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30966 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30966 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30966 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30966 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30966 % ART07 - aflow 30966 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30966 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30966 % ART03 - aflow 30966 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30966 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30966 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30966 % ART06 - aflow 30966 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30966 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30966 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30966 % ART05 - aflow 30966 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30966 {\it Wetting transitions of Ne}, % ART04 - aflow 30966 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30966 % ART04 - aflow 30966 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30966 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30966 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30966 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30966 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30966 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • AFLOW v30966
  • NEW [9/15/2014] J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, Nanograined half-Heusler semiconductors as advanced thermoelectrics: an ab-initio high-throughput statistical study, Adv. Funct. Mater. doi=10.1002/adfm.201401201 (2014).
  • J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling, Phys. Rev. X 4, 011019 (2014).
  • S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, The high-throughput highway to computational materials design, Nature Materials 12(3), 191-201 (2013).
    Note. Editorial: Fuelling discovery by sharing, Nature Materials 12(3), 173 (2013). [pdf] [doi]
  • G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach, Phys. Rev. X 3, 041035 (2013).
    Note. Viewpoint: M. Fornari, Computational Materials Discovery Goes Platinum, Physics 6, 140 (2013). [pdf] [doi]
  • S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, AFLOW: an automatic framework for high-throughput materials discovery, Comp. Mat. Sci. 58, 218-226 (2012).
  • O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, Stable ordered structures of binary technetium alloys from first principles, Phys. Rev. B 85, 012201 (BR) (2012).
  • L. J. Nelson, G. L. W. Hart, and S. Curtarolo, Ground state characterizations of systems predicted to exhibit L11 or L13 crystal structures, Phys. Rev. B 85, 054203 (2012).
  • S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab initio calculations, Comp. Mat. Sci. 58, 227-235 (2012).
  • K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, A search model for topological insulators with high-throughput robustness descriptors, Nature Materials 11(7), 614-619 (2012).
  • G. S. Rohrer, M. Affatigato, M. Backhaus, R. K. Bordia, H. M. Chan, S. Curtarolo, A. Demkov, J. N. Eckstein, K. T. Faber, J. E. Garay, Y. Gogotsi, L. Huang, L. E. Jones, S. V. Kalilin, R. J. Lad, C. G. Levi, J. Levy, J.-P. Maria, L. Mattos Jr., A. Navrotsky, N. Orlovskaya, C. Pantano, J. F. Stebbins, T. S. Sudarshan, T. Tani, and K. S. Weil, Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science, J. Am. Ceram. Soc., 95(12) 3699-3712 (2012).
  • R. H. Taylor, S. Curtarolo, and G. L. W. Hart, Guiding the experimental discovery of magnesium alloys, Phys. Rev. B 84, 084101 (2011).
  • O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations, J. Am. Chem. Soc. 133(1), 158-163 (2011).
  • W. Setyawan, R. M. Gaumé, S. Lam, R. S. Feigelson, and S. Curtarolo, High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials, ACS Comb. Sci. 13(4), 382-390 (2011).
  • R. V. Chepulskii and S. Curtarolo, Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method, Appl. Phys. Lett. 99, 261902 (2011).
  • M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, Ordered phases in ruthenium binary alloys from high-throughput first principles calculations, Phys. Rev. B 84, 214110 (2011).
  • S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations, Phys. Rev. X 1, 021012 (2011).
    Note. Research Highlights: F. Pulizzi, Thermopowerful guidelines, Nature Materials 11(1), 8 (2012). [pdf] [doi]
  • O. Levy, G. L. W. Hart, and S. Curtarolo, Uncovering compounds by synergy of cluster expansion and high-throughput methods, J. Am. Chem. Soc. 132, 4830-4833 (2010).
  • O. Levy, G. L. W. Hart, and S. Curtarolo, Hafnium binary alloys from experiments and first principles, Acta Mat. 58, 2887-2897 (2010).
  • O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, The new face of rhodium alloys: revealing ordered structures from first principles, J. Am. Chem. Soc. 132, 833-837 (2010).
  • R. H. Taylor, S. Curtarolo, and G. L. W. Hart, Predictions of the Pt8Ti phase in unexpected systems, J. Am. Chem. Soc. 132, 6851-6854 (2010).
  • Thrust: quasicrystals %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Publications} \label{publications} [Articles can be accessed through the embedded link. Only published, submitted and ``in press'' articles are listed. The list might be slightly out of order.] \begin{itemize} \item[{\bf 100.\,}]{} M. de Jong, W. Chen, T. Angsten, A. Jain, R. Notestine, A. Gamst, M. Sluiter, C. Ande, S. van der Zwaag, S. Curtarolo, C. Toher, J. J. Plata, G. Ceder, K. Persson, and M. Asta, % ART100 - aflow 30966 {\it Charting the Complete Elastic properties of Inorganic Crystalline Compounds}, % ART100 - aflow 30966 submitted (2014). % ART100 - aflow 30966 % ART100 - aflow 30966 \item[{\bf 99.\,}]{} C. M. Rost, E. Sachet, T. Borman, A. Moballegh, E. C. Dickey, D. Hou, J. L. Jones, S. Curtarolo, and J.-P. Maria, % ART99 - aflow 30966 {\it Infrared excitons in refractory systems}, % ART99 - aflow 30966 submitted (2014). % ART99 - aflow 30966 % ART99 - aflow 30966 \item[{\bf 98.\,}]{} J. Yong, Y. Jiang, D. Usanmaz, S. Curtarolo, X. Zhang, L. Li, X. Pan, J. Shin, I. Tachuchi, and R. L. Greene, % ART98 - aflow 30966 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30966 Appl. Phys. Lett. {\bf VV}, PP (2014). % ART98 - aflow 30966 % ART98 - aflow 30966 \item[{\bf 97.\,}]{} E. Sachet, C. T. Shelton, J. S. Harris, B. E. Gaddy, D. L. Irving, S. Curtarolo, B. F. Donovan, P. E. Hopkins, P. A. Sharma, A. Lima Sharma, J. Ihlefeld, S. Franzen, and J.-P. Maria, % ART97 - aflow 30966 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30966 submitted (2014). % ART97 - aflow 30966 % ART97 - aflow 30966 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30966 {\it High-throughput computational screening of thermal conductivity, Debye temperature, and Gr\"{u}neisen parameter using a quasiharmonic Debye model}, % ART96 - aflow 30966 Phys. Rev. B {\bf 90}, 174107 (2014). % ART96 - aflow 30966 % ART96 - aflow 30966 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30966 {\it Low thermal conductivity and triaxial phononic anisotropy of SnSe}, % ART95 - aflow 30966 Appl. Phys. Lett. {\bf 105}, 101907 (2014). % ART95 - aflow 30966 % ART95 - aflow 30966 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30966 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30966 submitted (2014). % ART94 - aflow 30966 % ART94 - aflow 30966 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30966 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional for accelerated materials discovery}, % ART93 - aflow 30966 submitted (2014). % ART93 - aflow 30966 % ART93 - aflow 30966 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30966 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30966 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30966 % ART92 - aflow 30966 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30966 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30966 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30966 % ART91 - aflow 30966 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30966 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30966 submitted (2014). % ART90 - aflow 30966 % ART90 - aflow 30966 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30966 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30966 % ART89 - aflow 30966 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30966 {\it Ordering and growth of rare gas films (Xe, Kr, Ar, and Ne) on the ten-fold quasicrystalline approximant Al$_{13}$Co$_{4}$(100) surface}, % ART88 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30966 % ART88 - aflow 30966 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30966 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput statistical study}, % ART85 - aflow 30966 Adv. Funct. Mater. doi=10.1002/adfm.201401201 (2014). % ART85 - aflow 30966 % ART85 - aflow 30966 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30966 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30966 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30966 % ART84 - aflow 30966 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30966 {\it Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach}, % ART87 - aflow 30966 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30966 % ART87 - aflow 30966 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30966 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30966 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30966 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30966 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30966 % ART86 - aflow 30966 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30966 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30966 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30966 % ART83 - aflow 30966 \item[{\bf 82.\,}]{} R. Rao, N. Pierce, D. Liptak, D. Hooper, G. Sargent, S. L. Semiatin, S. Curtarolo, A. R. Harutyunyan, and B. Maruyama, % ART82 - aflow 30966 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30966 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30966 % ART82 - aflow 30966 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30966 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30966 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30966 % ART81 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30966 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30966 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30966 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30966 % ART79 - aflow 30966 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30966 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30966 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30966 % ART78 - aflow 30966 \item[{\bf 80.\,}]{} G. S. Rohrer, M. Affatigato, M. Backhaus, R. K. Bordia, H. M. Chan, S. Curtarolo, A. Demkov, J. N. Eckstein, K. T. Faber, J. E. Garay, Y. Gogotsi, L. Huang, L. E. Jones, S. V. Kalilin, R. J. Lad, C. G. Levi, J. Levy, J.-P. Maria, L. Mattos Jr., A. Navrotsky, N. Orlovskaya, C. Pantano, J. F. Stebbins, T. S. Sudarshan, T. Tani, and K. S. Weil, % ART80 - aflow 30966 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30966 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30966 % ART80 - aflow 30966 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30966 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30966 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30966 % ART77 - aflow 30966 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30966 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30966 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30966 % ART76 - aflow 30966 \item[{\bf 75.\,}]{} S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, % ART75 - aflow 30966 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30966 % ART75 - aflow 30966 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30966 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30966 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30966 % ART74 - aflow 30966 \item[{\bf 73.\,}]{} S. Lam, M. Gasc\'{o}n, R. Hawrami, W. Setyawan, S. Curtarolo, R. S. Feigelson, and R. M. Gaum\'{e}, % ART73 - aflow 30966 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30966 % ART73 - aflow 30966 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30966 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30966 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30966 % ART71 - aflow 30966 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30966 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30966 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30966 % ART70 - aflow 30966 \item[{\bf 65.\,}]{} S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, % ART65 - aflow 30966 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30966 % ART65 - aflow 30966 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30966 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30966 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30966 % ART72 - aflow 30966 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30966 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30966 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30966 % ART69 - aflow 30966 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30966 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30966 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30966 % ART68 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30966 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30966 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30966 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30966 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30966 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30966 % ART67 - aflow 30966 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30966 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30966 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30966 % ART66 - aflow 30966 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30966 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30966 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30966 % ART64 - aflow 30966 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30966 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30966 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30966 % ART63 - aflow 30966 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30966 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30966 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30966 % ART61 - aflow 30966 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30966 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30966 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30966 % ART60 - aflow 30966 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30966 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30966 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30966 % ART59 - aflow 30966 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30966 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30966 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30966 % ART54 - aflow 30966 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30966 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30966 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30966 % ART62 - aflow 30966 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30966 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30966 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30966 % ART58 - aflow 30966 \\{\it {\bf Note:} \\ % ART58 - aflow 30966 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30966 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30966 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30966 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30966 % ART57 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30966 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30966 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30966 % ART56 - aflow 30966 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30966 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30966 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30966 % ART55 - aflow 30966 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30966 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30966 % ART53 - aflow 30966 \item[{\bf 52.\,}]{} F. Cervantes-Sodi, T. P. McNicholas, J. G. Simmons Jr., J. Liu, G. Csany, A. C. Ferrari, and S. Curtarolo, % ART52 - aflow 30966 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30966 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30966 % ART52 - aflow 30966 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30966 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30966 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30966 % ART51 - aflow 30966 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30966 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30966 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30966 % ART50 - aflow 30966 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30966 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30966 % ART49 - aflow 30966 \item[{\bf 42.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, N. Li, A. Jiang, T. Y. Tan, E. Mora, K. Bolton, and A. R. Harutyunyan, % ART42 - aflow 30966 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30966 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30966 % ART42 - aflow 30966 \item[{\bf 48.\,}]{} H. I. Li, K. Pussi, K. J. Hanna, L.-L. Wang, D. D. Johnson, H.-P. Cheng, H. Shin, S. Curtarolo, W. Moritz, J. A. Smerdon, R. McGrath, and R. D. Diehl, % ART48 - aflow 30966 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30966 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30966 % ART48 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30966 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30966 {\newline {\sf \bf Viewpoint}: G. Held, {\it Nanospheres on a silver plate}, Physics {\bf 2}, 64 (2009). \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1103/Physics.2.64}{[link]}}{}}% ART48 - aflow 30966 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30966 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30966 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30966 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30966 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30966 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30966 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30966 % ART47 - aflow 30966 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30966 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30966 % ART46 - aflow 30966 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30966 {\it Thermopower of molecular junctions}, % ART45 - aflow 30966 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30966 % ART45 - aflow 30966 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30966 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30966 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30966 % ART44 - aflow 30966 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30966 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30966 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30966 % ART41 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30966 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30966 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30966 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30966 % ART40 - aflow 30966 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30966 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30966 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30966 % ART43 - aflow 30966 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30966 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30966 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30966 % ART39 - aflow 30966 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30966 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30966 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30966 % ART38 - aflow 30966 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30966 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30966 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30966 % ART37 - aflow 30966 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30966 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30966 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30966 % ART36 - aflow 30966 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30966 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30966 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30966 % ART35 - aflow 30966 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30966 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30966 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30966 % ART34 - aflow 30966 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30966 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30966 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30966 % ART33 - aflow 30966 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30966 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30966 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30966 % ART32 - aflow 30966 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30966 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30966 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30966 % ART31 - aflow 30966 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30966 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30966 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30966 % ART30 - aflow 30966 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30966 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30966 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30966 % ART29 - aflow 30966 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30966 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30966 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30966 % ART28 - aflow 30966 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30966 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30966 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30966 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30966 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30966 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30966 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30966 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30966 % ART26 - aflow 30966 \item[{\bf 25.\,}]{} K. Pussi, N. Ferralis, M. Mihalkovic, M. Widom, S. Curtarolo, M. Gierer, C. J. Jenks, I. R. Fisher, and R. D. Diehl, % ART25 - aflow 30966 {\it The use of periodic approximants in the dynamical low-energy electron diffraction study of the quasicrystalline 10-fold surface of decagonal Al-Ni-Co}, % ART25 - aflow 30966 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30966 % ART25 - aflow 30966 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30966 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30966 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30966 % ART24 - aflow 30966 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30966 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30966 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30966 % ART23 - aflow 30966 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30966 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30966 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30966 % ART22 - aflow 30966 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30966 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30966 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30966 % ART21 - aflow 30966 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30966 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30966 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30966 % ART20 - aflow 30966 \\{\it {\bf Awards:} \\ % ART20 - aflow 30966 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30966 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30966 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30966 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30966 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30966 % ART19 - aflow 30966 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30966 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30966 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30966 % ART18 - aflow 30966 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30966 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30966 Invited article for Journal Measurement Science \& Technology, Special Feature Combinatorial and High-Throughput Materials Research, Meas. Sci. Technol. {\bf 16}, 296-301 (2005). % ART17 - aflow 30966 % ART17 - aflow 30966 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30966 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30966 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30966 % ART16 - aflow 30966 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.-Q. Chen, and Z.-K. Liu, % ART15 - aflow 30966 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30966 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30966 % ART15 - aflow 30966 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30966 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30966 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30966 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30966 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30966 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30966 % ART13 - aflow 30966 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30966 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30966 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30966 % ART12 - aflow 30966 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30966 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30966 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30966 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30966 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30966 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30966 % ART10 - aflow 30966 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30966 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30966 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30966 % ART09 - aflow 30966 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30966 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30966 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30966 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30966 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30966 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30966 % ART07 - aflow 30966 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30966 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30966 % ART03 - aflow 30966 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30966 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30966 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30966 % ART06 - aflow 30966 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30966 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30966 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30966 % ART05 - aflow 30966 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30966 {\it Wetting transitions of Ne}, % ART04 - aflow 30966 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30966 % ART04 - aflow 30966 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30966 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30966 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30966 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30966 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30966 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • AFLOW v30966
  • S. Curtarolo, W. Setyawan, and R. D. Diehl, Gas-Surface Interactions on Quasicrystals, Isr. J. Chem. 51(11-12), 1304-1313 (2011).
  • H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, The ordering and growth of Xe films on the quasicrystalline approximant Al13Co4(100), Phys. Rev. B 84, 115454 (2011).
  • Thrust: surface_science %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Publications} \label{publications} [Articles can be accessed through the embedded link. Only published, submitted and ``in press'' articles are listed. The list might be slightly out of order.] \begin{itemize} \item[{\bf 100.\,}]{} M. de Jong, W. Chen, T. Angsten, A. Jain, R. Notestine, A. Gamst, M. Sluiter, C. Ande, S. van der Zwaag, S. Curtarolo, C. Toher, J. J. Plata, G. Ceder, K. Persson, and M. Asta, % ART100 - aflow 30966 {\it Charting the Complete Elastic properties of Inorganic Crystalline Compounds}, % ART100 - aflow 30966 submitted (2014). % ART100 - aflow 30966 % ART100 - aflow 30966 \item[{\bf 99.\,}]{} C. M. Rost, E. Sachet, T. Borman, A. Moballegh, E. C. Dickey, D. Hou, J. L. Jones, S. Curtarolo, and J.-P. Maria, % ART99 - aflow 30966 {\it Infrared excitons in refractory systems}, % ART99 - aflow 30966 submitted (2014). % ART99 - aflow 30966 % ART99 - aflow 30966 \item[{\bf 98.\,}]{} J. Yong, Y. Jiang, D. Usanmaz, S. Curtarolo, X. Zhang, L. Li, X. Pan, J. Shin, I. Tachuchi, and R. L. Greene, % ART98 - aflow 30966 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30966 Appl. Phys. Lett. {\bf VV}, PP (2014). % ART98 - aflow 30966 % ART98 - aflow 30966 \item[{\bf 97.\,}]{} E. Sachet, C. T. Shelton, J. S. Harris, B. E. Gaddy, D. L. Irving, S. Curtarolo, B. F. Donovan, P. E. Hopkins, P. A. Sharma, A. Lima Sharma, J. Ihlefeld, S. Franzen, and J.-P. Maria, % ART97 - aflow 30966 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30966 submitted (2014). % ART97 - aflow 30966 % ART97 - aflow 30966 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30966 {\it High-throughput computational screening of thermal conductivity, Debye temperature, and Gr\"{u}neisen parameter using a quasiharmonic Debye model}, % ART96 - aflow 30966 Phys. Rev. B {\bf 90}, 174107 (2014). % ART96 - aflow 30966 % ART96 - aflow 30966 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30966 {\it Low thermal conductivity and triaxial phononic anisotropy of SnSe}, % ART95 - aflow 30966 Appl. Phys. Lett. {\bf 105}, 101907 (2014). % ART95 - aflow 30966 % ART95 - aflow 30966 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30966 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30966 submitted (2014). % ART94 - aflow 30966 % ART94 - aflow 30966 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30966 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional for accelerated materials discovery}, % ART93 - aflow 30966 submitted (2014). % ART93 - aflow 30966 % ART93 - aflow 30966 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30966 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30966 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30966 % ART92 - aflow 30966 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30966 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30966 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30966 % ART91 - aflow 30966 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30966 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30966 submitted (2014). % ART90 - aflow 30966 % ART90 - aflow 30966 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30966 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30966 % ART89 - aflow 30966 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30966 {\it Ordering and growth of rare gas films (Xe, Kr, Ar, and Ne) on the ten-fold quasicrystalline approximant Al$_{13}$Co$_{4}$(100) surface}, % ART88 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30966 % ART88 - aflow 30966 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30966 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput statistical study}, % ART85 - aflow 30966 Adv. Funct. Mater. doi=10.1002/adfm.201401201 (2014). % ART85 - aflow 30966 % ART85 - aflow 30966 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30966 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30966 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30966 % ART84 - aflow 30966 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30966 {\it Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach}, % ART87 - aflow 30966 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30966 % ART87 - aflow 30966 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30966 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30966 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30966 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30966 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30966 % ART86 - aflow 30966 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30966 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30966 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30966 % ART83 - aflow 30966 \item[{\bf 82.\,}]{} R. Rao, N. Pierce, D. Liptak, D. Hooper, G. Sargent, S. L. Semiatin, S. Curtarolo, A. R. Harutyunyan, and B. Maruyama, % ART82 - aflow 30966 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30966 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30966 % ART82 - aflow 30966 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30966 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30966 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30966 % ART81 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30966 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30966 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30966 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30966 % ART79 - aflow 30966 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30966 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30966 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30966 % ART78 - aflow 30966 \item[{\bf 80.\,}]{} G. S. Rohrer, M. Affatigato, M. Backhaus, R. K. Bordia, H. M. Chan, S. Curtarolo, A. Demkov, J. N. Eckstein, K. T. Faber, J. E. Garay, Y. Gogotsi, L. Huang, L. E. Jones, S. V. Kalilin, R. J. Lad, C. G. Levi, J. Levy, J.-P. Maria, L. Mattos Jr., A. Navrotsky, N. Orlovskaya, C. Pantano, J. F. Stebbins, T. S. Sudarshan, T. Tani, and K. S. Weil, % ART80 - aflow 30966 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30966 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30966 % ART80 - aflow 30966 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30966 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30966 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30966 % ART77 - aflow 30966 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30966 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30966 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30966 % ART76 - aflow 30966 \item[{\bf 75.\,}]{} S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, % ART75 - aflow 30966 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30966 % ART75 - aflow 30966 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30966 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30966 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30966 % ART74 - aflow 30966 \item[{\bf 73.\,}]{} S. Lam, M. Gasc\'{o}n, R. Hawrami, W. Setyawan, S. Curtarolo, R. S. Feigelson, and R. M. Gaum\'{e}, % ART73 - aflow 30966 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30966 % ART73 - aflow 30966 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30966 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30966 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30966 % ART71 - aflow 30966 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30966 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30966 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30966 % ART70 - aflow 30966 \item[{\bf 65.\,}]{} S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, % ART65 - aflow 30966 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30966 % ART65 - aflow 30966 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30966 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30966 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30966 % ART72 - aflow 30966 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30966 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30966 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30966 % ART69 - aflow 30966 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30966 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30966 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30966 % ART68 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30966 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30966 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30966 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30966 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30966 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30966 % ART67 - aflow 30966 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30966 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30966 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30966 % ART66 - aflow 30966 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30966 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30966 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30966 % ART64 - aflow 30966 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30966 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30966 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30966 % ART63 - aflow 30966 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30966 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30966 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30966 % ART61 - aflow 30966 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30966 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30966 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30966 % ART60 - aflow 30966 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30966 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30966 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30966 % ART59 - aflow 30966 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30966 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30966 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30966 % ART54 - aflow 30966 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30966 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30966 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30966 % ART62 - aflow 30966 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30966 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30966 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30966 % ART58 - aflow 30966 \\{\it {\bf Note:} \\ % ART58 - aflow 30966 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30966 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30966 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30966 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30966 % ART57 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30966 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30966 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30966 % ART56 - aflow 30966 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30966 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30966 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30966 % ART55 - aflow 30966 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30966 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30966 % ART53 - aflow 30966 \item[{\bf 52.\,}]{} F. Cervantes-Sodi, T. P. McNicholas, J. G. Simmons Jr., J. Liu, G. Csany, A. C. Ferrari, and S. Curtarolo, % ART52 - aflow 30966 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30966 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30966 % ART52 - aflow 30966 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30966 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30966 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30966 % ART51 - aflow 30966 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30966 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30966 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30966 % ART50 - aflow 30966 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30966 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30966 % ART49 - aflow 30966 \item[{\bf 42.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, N. Li, A. Jiang, T. Y. Tan, E. Mora, K. Bolton, and A. R. Harutyunyan, % ART42 - aflow 30966 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30966 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30966 % ART42 - aflow 30966 \item[{\bf 48.\,}]{} H. I. Li, K. Pussi, K. J. Hanna, L.-L. Wang, D. D. Johnson, H.-P. Cheng, H. Shin, S. Curtarolo, W. Moritz, J. A. Smerdon, R. McGrath, and R. D. Diehl, % ART48 - aflow 30966 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30966 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30966 % ART48 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30966 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30966 {\newline {\sf \bf Viewpoint}: G. Held, {\it Nanospheres on a silver plate}, Physics {\bf 2}, 64 (2009). \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1103/Physics.2.64}{[link]}}{}}% ART48 - aflow 30966 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30966 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30966 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30966 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30966 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30966 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30966 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30966 % ART47 - aflow 30966 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30966 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30966 % ART46 - aflow 30966 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30966 {\it Thermopower of molecular junctions}, % ART45 - aflow 30966 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30966 % ART45 - aflow 30966 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30966 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30966 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30966 % ART44 - aflow 30966 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30966 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30966 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30966 % ART41 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30966 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30966 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30966 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30966 % ART40 - aflow 30966 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30966 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30966 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30966 % ART43 - aflow 30966 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30966 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30966 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30966 % ART39 - aflow 30966 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30966 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30966 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30966 % ART38 - aflow 30966 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30966 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30966 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30966 % ART37 - aflow 30966 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30966 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30966 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30966 % ART36 - aflow 30966 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30966 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30966 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30966 % ART35 - aflow 30966 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30966 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30966 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30966 % ART34 - aflow 30966 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30966 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30966 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30966 % ART33 - aflow 30966 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30966 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30966 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30966 % ART32 - aflow 30966 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30966 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30966 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30966 % ART31 - aflow 30966 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30966 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30966 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30966 % ART30 - aflow 30966 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30966 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30966 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30966 % ART29 - aflow 30966 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30966 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30966 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30966 % ART28 - aflow 30966 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30966 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30966 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30966 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30966 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30966 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30966 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30966 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30966 % ART26 - aflow 30966 \item[{\bf 25.\,}]{} K. Pussi, N. Ferralis, M. Mihalkovic, M. Widom, S. Curtarolo, M. Gierer, C. J. Jenks, I. R. Fisher, and R. D. Diehl, % ART25 - aflow 30966 {\it The use of periodic approximants in the dynamical low-energy electron diffraction study of the quasicrystalline 10-fold surface of decagonal Al-Ni-Co}, % ART25 - aflow 30966 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30966 % ART25 - aflow 30966 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30966 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30966 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30966 % ART24 - aflow 30966 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30966 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30966 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30966 % ART23 - aflow 30966 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30966 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30966 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30966 % ART22 - aflow 30966 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30966 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30966 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30966 % ART21 - aflow 30966 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30966 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30966 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30966 % ART20 - aflow 30966 \\{\it {\bf Awards:} \\ % ART20 - aflow 30966 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30966 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30966 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30966 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30966 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30966 % ART19 - aflow 30966 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30966 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30966 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30966 % ART18 - aflow 30966 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30966 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30966 Invited article for Journal Measurement Science \& Technology, Special Feature Combinatorial and High-Throughput Materials Research, Meas. Sci. Technol. {\bf 16}, 296-301 (2005). % ART17 - aflow 30966 % ART17 - aflow 30966 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30966 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30966 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30966 % ART16 - aflow 30966 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.-Q. Chen, and Z.-K. Liu, % ART15 - aflow 30966 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30966 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30966 % ART15 - aflow 30966 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30966 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30966 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30966 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30966 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30966 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30966 % ART13 - aflow 30966 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30966 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30966 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30966 % ART12 - aflow 30966 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30966 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30966 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30966 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30966 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30966 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30966 % ART10 - aflow 30966 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30966 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30966 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30966 % ART09 - aflow 30966 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30966 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30966 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30966 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30966 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30966 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30966 % ART07 - aflow 30966 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30966 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30966 % ART03 - aflow 30966 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30966 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30966 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30966 % ART06 - aflow 30966 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30966 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30966 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30966 % ART05 - aflow 30966 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30966 {\it Wetting transitions of Ne}, % ART04 - aflow 30966 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30966 % ART04 - aflow 30966 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30966 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30966 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30966 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30966 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30966 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30966 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • AFLOW v30966
  • S. Curtarolo, W. Setyawan, and R. D. Diehl, Gas-Surface Interactions on Quasicrystals, Isr. J. Chem. 51(11-12), 1304-1313 (2011).
  • H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, The ordering and growth of Xe films on the quasicrystalline approximant Al13Co4(100), Phys. Rev. B 84, 115454 (2011).
  • Thrust: scintillators,thermoelectrics %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Publications} \label{publications} [Articles can be accessed through the embedded link. Only published, submitted and ``in press'' articles are listed. The list might be slightly out of order.] \begin{itemize} \item[{\bf 100.\,}]{} M. de Jong, W. Chen, T. Angsten, A. Jain, R. Notestine, A. Gamst, M. Sluiter, C. Ande, S. van der Zwaag, S. Curtarolo, C. Toher, J. J. Plata, G. Ceder, K. Persson, and M. Asta, % ART100 - aflow 30966 {\it Charting the Complete Elastic properties of Inorganic Crystalline Compounds}, % ART100 - aflow 30966 submitted (2014). % ART100 - aflow 30966 % ART100 - aflow 30966 \item[{\bf 99.\,}]{} C. M. Rost, E. Sachet, T. Borman, A. Moballegh, E. C. Dickey, D. Hou, J. L. Jones, S. Curtarolo, and J.-P. Maria, % ART99 - aflow 30966 {\it Infrared excitons in refractory systems}, % ART99 - aflow 30966 submitted (2014). % ART99 - aflow 30966 % ART99 - aflow 30966 \item[{\bf 98.\,}]{} J. Yong, Y. Jiang, D. Usanmaz, S. Curtarolo, X. Zhang, L. Li, X. Pan, J. Shin, I. Tachuchi, and R. L. Greene, % ART98 - aflow 30966 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30966 Appl. Phys. Lett. {\bf VV}, PP (2014). % ART98 - aflow 30966 % ART98 - aflow 30966 \item[{\bf 97.\,}]{} E. Sachet, C. T. Shelton, J. S. Harris, B. E. Gaddy, D. L. Irving, S. Curtarolo, B. F. Donovan, P. E. Hopkins, P. A. Sharma, A. Lima Sharma, J. Ihlefeld, S. Franzen, and J.-P. Maria, % ART97 - aflow 30966 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30966 submitted (2014). % ART97 - aflow 30966 % ART97 - aflow 30966 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30966 {\it High-throughput computational screening of thermal conductivity, Debye temperature, and Gr\"{u}neisen parameter using a quasiharmonic Debye model}, % ART96 - aflow 30966 Phys. Rev. B {\bf 90}, 174107 (2014). % ART96 - aflow 30966 % ART96 - aflow 30966 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30966 {\it Low thermal conductivity and triaxial phononic anisotropy of SnSe}, % ART95 - aflow 30966 Appl. Phys. Lett. {\bf 105}, 101907 (2014). % ART95 - aflow 30966 % ART95 - aflow 30966 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30966 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30966 submitted (2014). % ART94 - aflow 30966 % ART94 - aflow 30966 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30966 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional for accelerated materials discovery}, % ART93 - aflow 30966 submitted (2014). % ART93 - aflow 30966 % ART93 - aflow 30966 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30966 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30966 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30966 % ART92 - aflow 30966 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30966 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30966 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30966 % ART91 - aflow 30966 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30966 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30966 submitted (2014). % ART90 - aflow 30966 % ART90 - aflow 30966 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30966 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30966 % ART89 - aflow 30966 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30966 {\it Ordering and growth of rare gas films (Xe, Kr, Ar, and Ne) on the ten-fold quasicrystalline approximant Al$_{13}$Co$_{4}$(100) surface}, % ART88 - aflow 30966 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30966 % ART88 - aflow 30966 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30966 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput statistical study}, % ART85 - aflow 30966 Adv. Funct. Mater. doi=10.1002/adfm.201401201 (2014). % ART85 - aflow 30966 % ART85 - aflow 30966 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30966 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30966 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30966 % ART84 - aflow 30966 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30966 {\it Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach}, % ART87 - aflow 30966 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30966 % ART87 - aflow 30966 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30966 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30966 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30966 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30966 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30966 % ART86 - aflow 30966 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30966 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30966 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30966 % ART83 - aflow 30966 \item[{\bf 82.\,}]{} R. Rao, N. Pierce, D. Liptak, D. Hooper, G. Sargent, S. L. Semiatin, S. Curtarolo, A. R. Harutyunyan, and B. Maruyama, % ART82 - aflow 30966 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30966 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30966 % ART82 - aflow 30966 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30966 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30966 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30966 % ART81 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30966 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30966 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30966 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30966 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30966 % ART79 - aflow 30966 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30966 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30966 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30966 % ART78 - aflow 30966 \item[{\bf 80.\,}]{} G. S. Rohrer, M. Affatigato, M. Backhaus, R. K. Bordia, H. M. Chan, S. Curtarolo, A. Demkov, J. N. Eckstein, K. T. Faber, J. E. Garay, Y. Gogotsi, L. Huang, L. E. Jones, S. V. Kalilin, R. J. Lad, C. G. Levi, J. Levy, J.-P. Maria, L. Mattos Jr., A. Navrotsky, N. Orlovskaya, C. Pantano, J. F. Stebbins, T. S. Sudarshan, T. Tani, and K. S. Weil, % ART80 - aflow 30966 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30966 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30966 % ART80 - aflow 30966 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30966 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30966 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30966 % ART77 - aflow 30966 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30966 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30966 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30966 % ART76 - aflow 30966 \item[{\bf 75.\,}]{} S. Curtarolo, W. Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W. Hart, S. Sanvito, M. Buongiorno Nardelli, N. Mingo, and O. Levy, % ART75 - aflow 30966 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30966 % ART75 - aflow 30966 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30966 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30966 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30966 % ART74 - aflow 30966 \item[{\bf 73.\,}]{} S. Lam, M. Gasc\'{o}n, R. Hawrami, W. Setyawan, S. Curtarolo, R. S. Feigelson, and R. M. Gaum\'{e}, % ART73 - aflow 30966 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30966 % ART73 - aflow 30966 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30966 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30966 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30966 % ART71 - aflow 30966 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30966 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30966 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30966 % ART70 - aflow 30966 \item[{\bf 65.\,}]{} S. Curtarolo, W. Setyawan, G. L. W. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, % ART65 - aflow 30966 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30966 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30966 % ART65 - aflow 30966 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30966 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30966 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30966 % ART72 - aflow 30966 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30966 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30966 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30966 % ART69 - aflow 30966 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30966 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30966 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30966 % ART68 - aflow 30966 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30966 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30966 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30966 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30966 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30966 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30966 % ART67 - aflow 30966 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30966 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30966 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30966 % ART66 - aflow 30966 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30966 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30966 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30966 % ART64 - aflow 30966 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30966 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30966 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30966 % ART63 - aflow 30966 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30966 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30966 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30966 % ART61 - aflow 30966 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30966 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30966 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30966 % ART60 - aflow 30966 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30966 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30966 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30966 % ART59 - aflow 30966 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30966 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30966 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30966 % ART54 - aflow 30966 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30966 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30966 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30966 % ART62 - aflow 30966 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30966 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30966 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30966 % ART58 - aflow 30966 \\{\it {\bf Note:} \\ % ART58 - aflow 30966 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30966 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30966 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30966 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30966 % ART57 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30966 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30966 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30966 % ART56 - aflow 30966 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30966 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30966 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30966 % ART55 - aflow 30966 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30966 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30966 % ART53 - aflow 30966 \item[{\bf 52.\,}]{} F. Cervantes-Sodi, T. P. McNicholas, J. G. Simmons Jr., J. Liu, G. Csany, A. C. Ferrari, and S. Curtarolo, % ART52 - aflow 30966 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30966 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30966 % ART52 - aflow 30966 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30966 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30966 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30966 % ART51 - aflow 30966 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30966 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30966 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30966 % ART50 - aflow 30966 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30966 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30966 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30966 % ART49 - aflow 30966 \item[{\bf 42.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, N. Li, A. Jiang, T. Y. Tan, E. Mora, K. Bolton, and A. R. Harutyunyan, % ART42 - aflow 30966 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30966 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30966 % ART42 - aflow 30966 \item[{\bf 48.\,}]{} H. I. Li, K. Pussi, K. J. Hanna, L.-L. Wang, D. D. Johnson, H.-P. Cheng, H. Shin, S. Curtarolo, W. Moritz, J. A. Smerdon, R. McGrath, and R. D. Diehl, % ART48 - aflow 30966 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30966 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30966 % ART48 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30966 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30966 {\newline {\sf \bf Viewpoint}: G. Held, {\it Nanospheres on a silver plate}, Physics {\bf 2}, 64 (2009). \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1103/Physics.2.64}{[link]}}{}}% ART48 - aflow 30966 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30966 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30966 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30966 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30966 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30966 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30966 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30966 % ART47 - aflow 30966 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30966 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30966 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30966 % ART46 - aflow 30966 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30966 {\it Thermopower of molecular junctions}, % ART45 - aflow 30966 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30966 % ART45 - aflow 30966 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30966 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30966 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30966 % ART44 - aflow 30966 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30966 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30966 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30966 % ART41 - aflow 30966 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30966 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30966 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30966 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30966 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30966 % ART40 - aflow 30966 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30966 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30966 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30966 % ART43 - aflow 30966 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30966 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30966 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30966 % ART39 - aflow 30966 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30966 {\it Computational study o