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 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 30851 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30851 submitted (2014). % ART98 - aflow 30851 % ART98 - aflow 30851 \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 30851 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30851 submitted (2014). % ART97 - aflow 30851 % ART97 - aflow 30851 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30851 {\it High-Throughput Computational Screening of thermal conductivity, Debye temperature and Gr\"{u}neisen parameter using a quasi-harmonic Debye Model}, % ART96 - aflow 30851 submitted (2014). % ART96 - aflow 30851 % ART96 - aflow 30851 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30851 {\it Low thermal conductivity of SnSe and existence of an easy axis for phonons}, % ART95 - aflow 30851 in press, Appl. Phys. Lett. (2014). % ART95 - aflow 30851 % ART95 - aflow 30851 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30851 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30851 submitted (2014). % ART94 - aflow 30851 % ART94 - aflow 30851 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30851 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional}, % ART93 - aflow 30851 submitted (2014). % ART93 - aflow 30851 % ART93 - aflow 30851 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30851 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30851 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30851 % ART92 - aflow 30851 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30851 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30851 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30851 % ART91 - aflow 30851 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30851 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30851 submitted (2014). % ART90 - aflow 30851 % ART90 - aflow 30851 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30851 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30851 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30851 % ART89 - aflow 30851 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30851 {\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 30851 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30851 % ART88 - aflow 30851 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30851 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput study}, % ART85 - aflow 30851 in press, Advanced Functional Materials (2014). % ART85 - aflow 30851 % ART85 - aflow 30851 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30851 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30851 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30851 % ART84 - aflow 30851 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30851 {\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 30851 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30851 % ART87 - aflow 30851 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30851 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30851 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30851 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30851 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30851 % ART86 - aflow 30851 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30851 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30851 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30851 % ART83 - aflow 30851 \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 30851 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30851 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30851 % ART82 - aflow 30851 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30851 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30851 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30851 % ART81 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30851 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30851 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30851 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30851 % ART79 - aflow 30851 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30851 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30851 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30851 % ART78 - aflow 30851 \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 30851 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30851 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30851 % ART80 - aflow 30851 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30851 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30851 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30851 % ART77 - aflow 30851 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30851 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30851 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30851 % ART76 - aflow 30851 \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 30851 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30851 % ART75 - aflow 30851 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30851 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30851 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30851 % ART74 - aflow 30851 \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 30851 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30851 % ART73 - aflow 30851 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30851 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30851 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30851 % ART71 - aflow 30851 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30851 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30851 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30851 % ART70 - aflow 30851 \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 30851 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30851 % ART65 - aflow 30851 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30851 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30851 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30851 % ART72 - aflow 30851 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30851 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30851 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30851 % ART69 - aflow 30851 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30851 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30851 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30851 % ART68 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30851 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30851 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30851 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30851 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30851 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30851 % ART67 - aflow 30851 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30851 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30851 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30851 % ART66 - aflow 30851 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30851 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30851 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30851 % ART64 - aflow 30851 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30851 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30851 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30851 % ART63 - aflow 30851 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30851 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30851 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30851 % ART61 - aflow 30851 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30851 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30851 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30851 % ART60 - aflow 30851 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30851 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30851 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30851 % ART59 - aflow 30851 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30851 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30851 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30851 % ART54 - aflow 30851 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30851 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30851 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30851 % ART62 - aflow 30851 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30851 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30851 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30851 % ART58 - aflow 30851 \\{\it {\bf Note:} \\ % ART58 - aflow 30851 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30851 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30851 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30851 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30851 % ART57 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30851 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30851 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30851 % ART56 - aflow 30851 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30851 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30851 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30851 % ART55 - aflow 30851 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30851 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30851 % ART53 - aflow 30851 \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 30851 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30851 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30851 % ART52 - aflow 30851 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30851 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30851 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30851 % ART51 - aflow 30851 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30851 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30851 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30851 % ART50 - aflow 30851 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30851 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30851 % ART49 - aflow 30851 \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 30851 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30851 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30851 % ART42 - aflow 30851 \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 30851 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30851 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30851 % ART48 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30851 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30851 {\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 30851 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30851 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30851 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30851 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30851 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30851 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30851 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30851 % ART47 - aflow 30851 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30851 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30851 % ART46 - aflow 30851 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30851 {\it Thermopower of molecular junctions}, % ART45 - aflow 30851 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30851 % ART45 - aflow 30851 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30851 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30851 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30851 % ART44 - aflow 30851 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30851 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30851 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30851 % ART41 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30851 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30851 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30851 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30851 % ART40 - aflow 30851 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30851 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30851 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30851 % ART43 - aflow 30851 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30851 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30851 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30851 % ART39 - aflow 30851 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30851 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30851 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30851 % ART38 - aflow 30851 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30851 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30851 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30851 % ART37 - aflow 30851 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30851 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30851 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30851 % ART36 - aflow 30851 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30851 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30851 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30851 % ART35 - aflow 30851 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30851 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30851 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30851 % ART34 - aflow 30851 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30851 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30851 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30851 % ART33 - aflow 30851 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30851 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30851 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30851 % ART32 - aflow 30851 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30851 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30851 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30851 % ART31 - aflow 30851 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30851 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30851 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30851 % ART30 - aflow 30851 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30851 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30851 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30851 % ART29 - aflow 30851 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30851 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30851 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30851 % ART28 - aflow 30851 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30851 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30851 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30851 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30851 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30851 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30851 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30851 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30851 % ART26 - aflow 30851 \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 30851 {\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 30851 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30851 % ART25 - aflow 30851 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30851 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30851 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30851 % ART24 - aflow 30851 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30851 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30851 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30851 % ART23 - aflow 30851 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30851 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30851 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30851 % ART22 - aflow 30851 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30851 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30851 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30851 % ART21 - aflow 30851 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30851 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30851 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30851 % ART20 - aflow 30851 \\{\it {\bf Awards:} \\ % ART20 - aflow 30851 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30851 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30851 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30851 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30851 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30851 % ART19 - aflow 30851 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30851 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30851 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30851 % ART18 - aflow 30851 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30851 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30851 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 30851 % ART17 - aflow 30851 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30851 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30851 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30851 % ART16 - aflow 30851 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L. Q. Chen, and Z. K. Liu, % ART15 - aflow 30851 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30851 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30851 % ART15 - aflow 30851 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30851 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30851 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30851 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30851 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30851 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30851 % ART13 - aflow 30851 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30851 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30851 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30851 % ART12 - aflow 30851 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30851 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30851 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30851 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30851 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30851 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30851 % ART10 - aflow 30851 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30851 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30851 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30851 % ART09 - aflow 30851 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30851 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30851 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30851 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30851 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30851 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30851 % ART07 - aflow 30851 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30851 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30851 % ART03 - aflow 30851 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30851 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30851 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30851 % ART06 - aflow 30851 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30851 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30851 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30851 % ART05 - aflow 30851 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30851 {\it Wetting transitions of Ne}, % ART04 - aflow 30851 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30851 % ART04 - aflow 30851 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30851 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30851 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30851 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30851 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30851 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • 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 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 30851 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30851 submitted (2014). % ART98 - aflow 30851 % ART98 - aflow 30851 \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 30851 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30851 submitted (2014). % ART97 - aflow 30851 % ART97 - aflow 30851 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30851 {\it High-Throughput Computational Screening of thermal conductivity, Debye temperature and Gr\"{u}neisen parameter using a quasi-harmonic Debye Model}, % ART96 - aflow 30851 submitted (2014). % ART96 - aflow 30851 % ART96 - aflow 30851 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30851 {\it Low thermal conductivity of SnSe and existence of an easy axis for phonons}, % ART95 - aflow 30851 in press, Appl. Phys. Lett. (2014). % ART95 - aflow 30851 % ART95 - aflow 30851 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30851 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30851 submitted (2014). % ART94 - aflow 30851 % ART94 - aflow 30851 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30851 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional}, % ART93 - aflow 30851 submitted (2014). % ART93 - aflow 30851 % ART93 - aflow 30851 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30851 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30851 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30851 % ART92 - aflow 30851 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30851 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30851 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30851 % ART91 - aflow 30851 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30851 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30851 submitted (2014). % ART90 - aflow 30851 % ART90 - aflow 30851 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30851 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30851 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30851 % ART89 - aflow 30851 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30851 {\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 30851 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30851 % ART88 - aflow 30851 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30851 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput study}, % ART85 - aflow 30851 in press, Advanced Functional Materials (2014). % ART85 - aflow 30851 % ART85 - aflow 30851 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30851 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30851 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30851 % ART84 - aflow 30851 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30851 {\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 30851 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30851 % ART87 - aflow 30851 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30851 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30851 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30851 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30851 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30851 % ART86 - aflow 30851 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30851 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30851 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30851 % ART83 - aflow 30851 \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 30851 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30851 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30851 % ART82 - aflow 30851 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30851 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30851 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30851 % ART81 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30851 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30851 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30851 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30851 % ART79 - aflow 30851 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30851 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30851 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30851 % ART78 - aflow 30851 \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 30851 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30851 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30851 % ART80 - aflow 30851 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30851 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30851 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30851 % ART77 - aflow 30851 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30851 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30851 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30851 % ART76 - aflow 30851 \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 30851 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30851 % ART75 - aflow 30851 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30851 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30851 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30851 % ART74 - aflow 30851 \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 30851 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30851 % ART73 - aflow 30851 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30851 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30851 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30851 % ART71 - aflow 30851 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30851 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30851 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30851 % ART70 - aflow 30851 \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 30851 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30851 % ART65 - aflow 30851 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30851 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30851 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30851 % ART72 - aflow 30851 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30851 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30851 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30851 % ART69 - aflow 30851 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30851 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30851 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30851 % ART68 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30851 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30851 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30851 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30851 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30851 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30851 % ART67 - aflow 30851 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30851 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30851 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30851 % ART66 - aflow 30851 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30851 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30851 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30851 % ART64 - aflow 30851 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30851 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30851 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30851 % ART63 - aflow 30851 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30851 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30851 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30851 % ART61 - aflow 30851 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30851 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30851 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30851 % ART60 - aflow 30851 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30851 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30851 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30851 % ART59 - aflow 30851 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30851 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30851 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30851 % ART54 - aflow 30851 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30851 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30851 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30851 % ART62 - aflow 30851 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30851 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30851 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30851 % ART58 - aflow 30851 \\{\it {\bf Note:} \\ % ART58 - aflow 30851 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30851 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30851 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30851 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30851 % ART57 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30851 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30851 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30851 % ART56 - aflow 30851 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30851 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30851 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30851 % ART55 - aflow 30851 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30851 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30851 % ART53 - aflow 30851 \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 30851 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30851 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30851 % ART52 - aflow 30851 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30851 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30851 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30851 % ART51 - aflow 30851 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30851 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30851 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30851 % ART50 - aflow 30851 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30851 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30851 % ART49 - aflow 30851 \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 30851 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30851 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30851 % ART42 - aflow 30851 \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 30851 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30851 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30851 % ART48 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30851 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30851 {\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 30851 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30851 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30851 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30851 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30851 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30851 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30851 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30851 % ART47 - aflow 30851 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30851 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30851 % ART46 - aflow 30851 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30851 {\it Thermopower of molecular junctions}, % ART45 - aflow 30851 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30851 % ART45 - aflow 30851 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30851 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30851 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30851 % ART44 - aflow 30851 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30851 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30851 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30851 % ART41 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30851 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30851 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30851 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30851 % ART40 - aflow 30851 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30851 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30851 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30851 % ART43 - aflow 30851 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30851 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30851 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30851 % ART39 - aflow 30851 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30851 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30851 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30851 % ART38 - aflow 30851 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30851 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30851 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30851 % ART37 - aflow 30851 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30851 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30851 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30851 % ART36 - aflow 30851 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30851 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30851 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30851 % ART35 - aflow 30851 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30851 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30851 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30851 % ART34 - aflow 30851 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30851 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30851 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30851 % ART33 - aflow 30851 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30851 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30851 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30851 % ART32 - aflow 30851 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30851 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30851 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30851 % ART31 - aflow 30851 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30851 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30851 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30851 % ART30 - aflow 30851 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30851 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30851 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30851 % ART29 - aflow 30851 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30851 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30851 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30851 % ART28 - aflow 30851 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30851 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30851 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30851 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30851 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30851 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30851 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30851 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30851 % ART26 - aflow 30851 \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 30851 {\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 30851 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30851 % ART25 - aflow 30851 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30851 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30851 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30851 % ART24 - aflow 30851 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30851 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30851 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30851 % ART23 - aflow 30851 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30851 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30851 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30851 % ART22 - aflow 30851 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30851 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30851 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30851 % ART21 - aflow 30851 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30851 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30851 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30851 % ART20 - aflow 30851 \\{\it {\bf Awards:} \\ % ART20 - aflow 30851 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30851 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30851 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30851 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30851 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30851 % ART19 - aflow 30851 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30851 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30851 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30851 % ART18 - aflow 30851 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30851 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30851 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 30851 % ART17 - aflow 30851 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30851 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30851 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30851 % ART16 - aflow 30851 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L. Q. Chen, and Z. K. Liu, % ART15 - aflow 30851 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30851 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30851 % ART15 - aflow 30851 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30851 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30851 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30851 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30851 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30851 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30851 % ART13 - aflow 30851 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30851 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30851 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30851 % ART12 - aflow 30851 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30851 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30851 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30851 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30851 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30851 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30851 % ART10 - aflow 30851 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30851 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30851 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30851 % ART09 - aflow 30851 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30851 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30851 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30851 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30851 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30851 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30851 % ART07 - aflow 30851 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30851 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30851 % ART03 - aflow 30851 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30851 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30851 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30851 % ART06 - aflow 30851 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30851 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30851 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30851 % ART05 - aflow 30851 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30851 {\it Wetting transitions of Ne}, % ART04 - aflow 30851 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30851 % ART04 - aflow 30851 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30851 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30851 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30851 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30851 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30851 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • 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 [8/25/2014] J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, Nanograined half-Heusler semiconductors as advanced thermoelectrics: an ab-initio high-throughput study, in press, Advanced Functional Materials (2014). [arxiv]
  • 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 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 30851 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30851 submitted (2014). % ART98 - aflow 30851 % ART98 - aflow 30851 \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 30851 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30851 submitted (2014). % ART97 - aflow 30851 % ART97 - aflow 30851 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30851 {\it High-Throughput Computational Screening of thermal conductivity, Debye temperature and Gr\"{u}neisen parameter using a quasi-harmonic Debye Model}, % ART96 - aflow 30851 submitted (2014). % ART96 - aflow 30851 % ART96 - aflow 30851 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30851 {\it Low thermal conductivity of SnSe and existence of an easy axis for phonons}, % ART95 - aflow 30851 in press, Appl. Phys. Lett. (2014). % ART95 - aflow 30851 % ART95 - aflow 30851 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30851 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30851 submitted (2014). % ART94 - aflow 30851 % ART94 - aflow 30851 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30851 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional}, % ART93 - aflow 30851 submitted (2014). % ART93 - aflow 30851 % ART93 - aflow 30851 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30851 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30851 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30851 % ART92 - aflow 30851 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30851 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30851 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30851 % ART91 - aflow 30851 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30851 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30851 submitted (2014). % ART90 - aflow 30851 % ART90 - aflow 30851 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30851 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30851 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30851 % ART89 - aflow 30851 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30851 {\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 30851 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30851 % ART88 - aflow 30851 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30851 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput study}, % ART85 - aflow 30851 in press, Advanced Functional Materials (2014). % ART85 - aflow 30851 % ART85 - aflow 30851 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30851 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30851 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30851 % ART84 - aflow 30851 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30851 {\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 30851 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30851 % ART87 - aflow 30851 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30851 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30851 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30851 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30851 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30851 % ART86 - aflow 30851 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30851 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30851 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30851 % ART83 - aflow 30851 \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 30851 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30851 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30851 % ART82 - aflow 30851 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30851 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30851 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30851 % ART81 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30851 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30851 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30851 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30851 % ART79 - aflow 30851 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30851 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30851 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30851 % ART78 - aflow 30851 \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 30851 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30851 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30851 % ART80 - aflow 30851 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30851 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30851 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30851 % ART77 - aflow 30851 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30851 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30851 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30851 % ART76 - aflow 30851 \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 30851 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30851 % ART75 - aflow 30851 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30851 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30851 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30851 % ART74 - aflow 30851 \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 30851 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30851 % ART73 - aflow 30851 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30851 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30851 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30851 % ART71 - aflow 30851 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30851 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30851 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30851 % ART70 - aflow 30851 \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 30851 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30851 % ART65 - aflow 30851 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30851 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30851 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30851 % ART72 - aflow 30851 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30851 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30851 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30851 % ART69 - aflow 30851 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30851 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30851 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30851 % ART68 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30851 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30851 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30851 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30851 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30851 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30851 % ART67 - aflow 30851 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30851 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30851 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30851 % ART66 - aflow 30851 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30851 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30851 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30851 % ART64 - aflow 30851 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30851 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30851 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30851 % ART63 - aflow 30851 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30851 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30851 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30851 % ART61 - aflow 30851 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30851 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30851 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30851 % ART60 - aflow 30851 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30851 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30851 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30851 % ART59 - aflow 30851 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30851 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30851 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30851 % ART54 - aflow 30851 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30851 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30851 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30851 % ART62 - aflow 30851 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30851 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30851 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30851 % ART58 - aflow 30851 \\{\it {\bf Note:} \\ % ART58 - aflow 30851 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30851 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30851 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30851 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30851 % ART57 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30851 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30851 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30851 % ART56 - aflow 30851 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30851 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30851 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30851 % ART55 - aflow 30851 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30851 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30851 % ART53 - aflow 30851 \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 30851 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30851 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30851 % ART52 - aflow 30851 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30851 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30851 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30851 % ART51 - aflow 30851 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30851 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30851 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30851 % ART50 - aflow 30851 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30851 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30851 % ART49 - aflow 30851 \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 30851 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30851 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30851 % ART42 - aflow 30851 \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 30851 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30851 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30851 % ART48 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30851 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30851 {\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 30851 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30851 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30851 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30851 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30851 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30851 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30851 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30851 % ART47 - aflow 30851 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30851 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30851 % ART46 - aflow 30851 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30851 {\it Thermopower of molecular junctions}, % ART45 - aflow 30851 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30851 % ART45 - aflow 30851 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30851 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30851 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30851 % ART44 - aflow 30851 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30851 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30851 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30851 % ART41 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30851 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30851 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30851 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30851 % ART40 - aflow 30851 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30851 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30851 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30851 % ART43 - aflow 30851 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30851 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30851 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30851 % ART39 - aflow 30851 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30851 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30851 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30851 % ART38 - aflow 30851 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30851 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30851 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30851 % ART37 - aflow 30851 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30851 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30851 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30851 % ART36 - aflow 30851 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30851 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30851 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30851 % ART35 - aflow 30851 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30851 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30851 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30851 % ART34 - aflow 30851 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30851 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30851 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30851 % ART33 - aflow 30851 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30851 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30851 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30851 % ART32 - aflow 30851 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30851 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30851 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30851 % ART31 - aflow 30851 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30851 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30851 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30851 % ART30 - aflow 30851 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30851 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30851 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30851 % ART29 - aflow 30851 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30851 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30851 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30851 % ART28 - aflow 30851 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30851 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30851 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30851 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30851 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30851 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30851 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30851 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30851 % ART26 - aflow 30851 \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 30851 {\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 30851 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30851 % ART25 - aflow 30851 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30851 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30851 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30851 % ART24 - aflow 30851 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30851 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30851 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30851 % ART23 - aflow 30851 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30851 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30851 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30851 % ART22 - aflow 30851 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30851 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30851 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30851 % ART21 - aflow 30851 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30851 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30851 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30851 % ART20 - aflow 30851 \\{\it {\bf Awards:} \\ % ART20 - aflow 30851 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30851 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30851 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30851 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30851 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30851 % ART19 - aflow 30851 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30851 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30851 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30851 % ART18 - aflow 30851 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30851 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30851 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 30851 % ART17 - aflow 30851 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30851 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30851 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30851 % ART16 - aflow 30851 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L. Q. Chen, and Z. K. Liu, % ART15 - aflow 30851 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30851 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30851 % ART15 - aflow 30851 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30851 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30851 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30851 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30851 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30851 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30851 % ART13 - aflow 30851 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30851 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30851 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30851 % ART12 - aflow 30851 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30851 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30851 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30851 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30851 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30851 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30851 % ART10 - aflow 30851 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30851 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30851 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30851 % ART09 - aflow 30851 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30851 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30851 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30851 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30851 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30851 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30851 % ART07 - aflow 30851 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30851 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30851 % ART03 - aflow 30851 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30851 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30851 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30851 % ART06 - aflow 30851 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30851 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30851 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30851 % ART05 - aflow 30851 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30851 {\it Wetting transitions of Ne}, % ART04 - aflow 30851 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30851 % ART04 - aflow 30851 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30851 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30851 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30851 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30851 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30851 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • 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 quasi-harmonic Debye Model, submitted (2014). [arxiv]
  • J. Carrete, N. Mingo, and S. Curtarolo, Low thermal conductivity of SnSe and existence of an easy axis for phonons, in press, Appl. Phys. Lett. (2014). [arxiv]
  • NEW [8/25/2014] J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, Nanograined half-Heusler semiconductors as advanced thermoelectrics: an ab-initio high-throughput study, in press, Advanced Functional Materials (2014). [arxiv]
  • 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]
  • S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, Thermopower of molecular junctions, Nanoletters 9, 1011 (2009).
  • 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 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 30851 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30851 submitted (2014). % ART98 - aflow 30851 % ART98 - aflow 30851 \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 30851 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30851 submitted (2014). % ART97 - aflow 30851 % ART97 - aflow 30851 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30851 {\it High-Throughput Computational Screening of thermal conductivity, Debye temperature and Gr\"{u}neisen parameter using a quasi-harmonic Debye Model}, % ART96 - aflow 30851 submitted (2014). % ART96 - aflow 30851 % ART96 - aflow 30851 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30851 {\it Low thermal conductivity of SnSe and existence of an easy axis for phonons}, % ART95 - aflow 30851 in press, Appl. Phys. Lett. (2014). % ART95 - aflow 30851 % ART95 - aflow 30851 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30851 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30851 submitted (2014). % ART94 - aflow 30851 % ART94 - aflow 30851 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30851 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional}, % ART93 - aflow 30851 submitted (2014). % ART93 - aflow 30851 % ART93 - aflow 30851 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30851 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30851 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30851 % ART92 - aflow 30851 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30851 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30851 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30851 % ART91 - aflow 30851 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30851 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30851 submitted (2014). % ART90 - aflow 30851 % ART90 - aflow 30851 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30851 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30851 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30851 % ART89 - aflow 30851 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30851 {\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 30851 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30851 % ART88 - aflow 30851 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30851 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput study}, % ART85 - aflow 30851 in press, Advanced Functional Materials (2014). % ART85 - aflow 30851 % ART85 - aflow 30851 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30851 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30851 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30851 % ART84 - aflow 30851 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30851 {\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 30851 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30851 % ART87 - aflow 30851 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30851 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30851 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30851 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30851 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30851 % ART86 - aflow 30851 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30851 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30851 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30851 % ART83 - aflow 30851 \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 30851 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30851 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30851 % ART82 - aflow 30851 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30851 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30851 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30851 % ART81 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30851 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30851 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30851 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30851 % ART79 - aflow 30851 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30851 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30851 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30851 % ART78 - aflow 30851 \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 30851 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30851 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30851 % ART80 - aflow 30851 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30851 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30851 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30851 % ART77 - aflow 30851 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30851 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30851 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30851 % ART76 - aflow 30851 \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 30851 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30851 % ART75 - aflow 30851 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30851 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30851 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30851 % ART74 - aflow 30851 \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 30851 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30851 % ART73 - aflow 30851 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30851 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30851 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30851 % ART71 - aflow 30851 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30851 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30851 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30851 % ART70 - aflow 30851 \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 30851 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30851 % ART65 - aflow 30851 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30851 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30851 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30851 % ART72 - aflow 30851 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30851 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30851 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30851 % ART69 - aflow 30851 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30851 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30851 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30851 % ART68 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30851 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30851 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30851 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30851 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30851 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30851 % ART67 - aflow 30851 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30851 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30851 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30851 % ART66 - aflow 30851 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30851 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30851 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30851 % ART64 - aflow 30851 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30851 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30851 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30851 % ART63 - aflow 30851 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30851 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30851 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30851 % ART61 - aflow 30851 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30851 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30851 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30851 % ART60 - aflow 30851 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30851 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30851 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30851 % ART59 - aflow 30851 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30851 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30851 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30851 % ART54 - aflow 30851 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30851 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30851 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30851 % ART62 - aflow 30851 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30851 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30851 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30851 % ART58 - aflow 30851 \\{\it {\bf Note:} \\ % ART58 - aflow 30851 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30851 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30851 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30851 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30851 % ART57 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30851 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30851 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30851 % ART56 - aflow 30851 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30851 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30851 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30851 % ART55 - aflow 30851 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30851 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30851 % ART53 - aflow 30851 \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 30851 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30851 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30851 % ART52 - aflow 30851 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30851 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30851 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30851 % ART51 - aflow 30851 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30851 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30851 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30851 % ART50 - aflow 30851 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30851 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30851 % ART49 - aflow 30851 \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 30851 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30851 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30851 % ART42 - aflow 30851 \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 30851 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30851 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30851 % ART48 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30851 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30851 {\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 30851 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30851 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30851 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30851 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30851 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30851 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30851 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30851 % ART47 - aflow 30851 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30851 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30851 % ART46 - aflow 30851 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30851 {\it Thermopower of molecular junctions}, % ART45 - aflow 30851 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30851 % ART45 - aflow 30851 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30851 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30851 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30851 % ART44 - aflow 30851 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30851 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30851 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30851 % ART41 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30851 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30851 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30851 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30851 % ART40 - aflow 30851 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30851 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30851 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30851 % ART43 - aflow 30851 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30851 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30851 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30851 % ART39 - aflow 30851 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30851 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30851 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30851 % ART38 - aflow 30851 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30851 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30851 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30851 % ART37 - aflow 30851 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30851 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30851 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30851 % ART36 - aflow 30851 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30851 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30851 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30851 % ART35 - aflow 30851 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30851 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30851 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30851 % ART34 - aflow 30851 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30851 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30851 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30851 % ART33 - aflow 30851 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30851 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30851 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30851 % ART32 - aflow 30851 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30851 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30851 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30851 % ART31 - aflow 30851 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30851 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30851 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30851 % ART30 - aflow 30851 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30851 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30851 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30851 % ART29 - aflow 30851 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30851 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30851 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30851 % ART28 - aflow 30851 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30851 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30851 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30851 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30851 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30851 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30851 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30851 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30851 % ART26 - aflow 30851 \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 30851 {\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 30851 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30851 % ART25 - aflow 30851 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30851 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30851 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30851 % ART24 - aflow 30851 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30851 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30851 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30851 % ART23 - aflow 30851 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30851 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30851 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30851 % ART22 - aflow 30851 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30851 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30851 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30851 % ART21 - aflow 30851 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30851 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30851 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30851 % ART20 - aflow 30851 \\{\it {\bf Awards:} \\ % ART20 - aflow 30851 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30851 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30851 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30851 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30851 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30851 % ART19 - aflow 30851 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30851 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30851 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30851 % ART18 - aflow 30851 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30851 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30851 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 30851 % ART17 - aflow 30851 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30851 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30851 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30851 % ART16 - aflow 30851 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L. Q. Chen, and Z. K. Liu, % ART15 - aflow 30851 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30851 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30851 % ART15 - aflow 30851 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30851 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30851 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30851 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30851 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30851 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30851 % ART13 - aflow 30851 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30851 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30851 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30851 % ART12 - aflow 30851 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30851 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30851 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30851 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30851 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30851 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30851 % ART10 - aflow 30851 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30851 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30851 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30851 % ART09 - aflow 30851 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30851 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30851 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30851 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30851 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30851 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30851 % ART07 - aflow 30851 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30851 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30851 % ART03 - aflow 30851 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30851 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30851 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30851 % ART06 - aflow 30851 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30851 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30851 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30851 % ART05 - aflow 30851 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30851 {\it Wetting transitions of Ne}, % ART04 - aflow 30851 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30851 % ART04 - aflow 30851 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30851 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30851 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30851 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30851 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30851 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

    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 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 30851 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30851 submitted (2014). % ART98 - aflow 30851 % ART98 - aflow 30851 \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 30851 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30851 submitted (2014). % ART97 - aflow 30851 % ART97 - aflow 30851 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30851 {\it High-Throughput Computational Screening of thermal conductivity, Debye temperature and Gr\"{u}neisen parameter using a quasi-harmonic Debye Model}, % ART96 - aflow 30851 submitted (2014). % ART96 - aflow 30851 % ART96 - aflow 30851 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30851 {\it Low thermal conductivity of SnSe and existence of an easy axis for phonons}, % ART95 - aflow 30851 in press, Appl. Phys. Lett. (2014). % ART95 - aflow 30851 % ART95 - aflow 30851 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30851 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30851 submitted (2014). % ART94 - aflow 30851 % ART94 - aflow 30851 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30851 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional}, % ART93 - aflow 30851 submitted (2014). % ART93 - aflow 30851 % ART93 - aflow 30851 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30851 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30851 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30851 % ART92 - aflow 30851 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30851 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30851 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30851 % ART91 - aflow 30851 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30851 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30851 submitted (2014). % ART90 - aflow 30851 % ART90 - aflow 30851 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30851 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30851 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30851 % ART89 - aflow 30851 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30851 {\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 30851 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30851 % ART88 - aflow 30851 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30851 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput study}, % ART85 - aflow 30851 in press, Advanced Functional Materials (2014). % ART85 - aflow 30851 % ART85 - aflow 30851 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30851 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30851 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30851 % ART84 - aflow 30851 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30851 {\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 30851 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30851 % ART87 - aflow 30851 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30851 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30851 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30851 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30851 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30851 % ART86 - aflow 30851 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30851 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30851 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30851 % ART83 - aflow 30851 \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 30851 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30851 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30851 % ART82 - aflow 30851 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30851 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30851 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30851 % ART81 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30851 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30851 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30851 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30851 % ART79 - aflow 30851 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30851 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30851 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30851 % ART78 - aflow 30851 \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 30851 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30851 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30851 % ART80 - aflow 30851 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30851 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30851 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30851 % ART77 - aflow 30851 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30851 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30851 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30851 % ART76 - aflow 30851 \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 30851 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30851 % ART75 - aflow 30851 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30851 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30851 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30851 % ART74 - aflow 30851 \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 30851 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30851 % ART73 - aflow 30851 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30851 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30851 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30851 % ART71 - aflow 30851 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30851 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30851 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30851 % ART70 - aflow 30851 \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 30851 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30851 % ART65 - aflow 30851 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30851 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30851 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30851 % ART72 - aflow 30851 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30851 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30851 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30851 % ART69 - aflow 30851 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30851 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30851 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30851 % ART68 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30851 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30851 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30851 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30851 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30851 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30851 % ART67 - aflow 30851 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30851 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30851 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30851 % ART66 - aflow 30851 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30851 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30851 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30851 % ART64 - aflow 30851 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30851 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30851 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30851 % ART63 - aflow 30851 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30851 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30851 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30851 % ART61 - aflow 30851 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30851 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30851 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30851 % ART60 - aflow 30851 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30851 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30851 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30851 % ART59 - aflow 30851 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30851 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30851 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30851 % ART54 - aflow 30851 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30851 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30851 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30851 % ART62 - aflow 30851 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30851 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30851 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30851 % ART58 - aflow 30851 \\{\it {\bf Note:} \\ % ART58 - aflow 30851 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30851 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30851 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30851 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30851 % ART57 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30851 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30851 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30851 % ART56 - aflow 30851 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30851 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30851 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30851 % ART55 - aflow 30851 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30851 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30851 % ART53 - aflow 30851 \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 30851 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30851 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30851 % ART52 - aflow 30851 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30851 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30851 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30851 % ART51 - aflow 30851 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30851 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30851 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30851 % ART50 - aflow 30851 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30851 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30851 % ART49 - aflow 30851 \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 30851 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30851 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30851 % ART42 - aflow 30851 \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 30851 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30851 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30851 % ART48 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30851 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30851 {\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 30851 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30851 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30851 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30851 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30851 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30851 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30851 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30851 % ART47 - aflow 30851 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30851 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30851 % ART46 - aflow 30851 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30851 {\it Thermopower of molecular junctions}, % ART45 - aflow 30851 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30851 % ART45 - aflow 30851 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30851 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30851 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30851 % ART44 - aflow 30851 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30851 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30851 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30851 % ART41 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30851 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30851 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30851 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30851 % ART40 - aflow 30851 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30851 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30851 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30851 % ART43 - aflow 30851 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30851 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30851 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30851 % ART39 - aflow 30851 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30851 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30851 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30851 % ART38 - aflow 30851 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30851 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30851 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30851 % ART37 - aflow 30851 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30851 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30851 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30851 % ART36 - aflow 30851 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30851 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30851 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30851 % ART35 - aflow 30851 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30851 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30851 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30851 % ART34 - aflow 30851 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30851 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30851 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30851 % ART33 - aflow 30851 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30851 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30851 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30851 % ART32 - aflow 30851 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30851 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30851 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30851 % ART31 - aflow 30851 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30851 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30851 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30851 % ART30 - aflow 30851 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30851 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30851 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30851 % ART29 - aflow 30851 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30851 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30851 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30851 % ART28 - aflow 30851 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30851 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30851 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30851 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30851 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30851 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30851 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30851 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30851 % ART26 - aflow 30851 \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 30851 {\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 30851 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30851 % ART25 - aflow 30851 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30851 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30851 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30851 % ART24 - aflow 30851 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30851 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30851 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30851 % ART23 - aflow 30851 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30851 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30851 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30851 % ART22 - aflow 30851 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30851 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30851 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30851 % ART21 - aflow 30851 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30851 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30851 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30851 % ART20 - aflow 30851 \\{\it {\bf Awards:} \\ % ART20 - aflow 30851 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30851 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30851 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30851 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30851 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30851 % ART19 - aflow 30851 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30851 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30851 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30851 % ART18 - aflow 30851 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30851 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30851 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 30851 % ART17 - aflow 30851 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30851 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30851 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30851 % ART16 - aflow 30851 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L. Q. Chen, and Z. K. Liu, % ART15 - aflow 30851 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30851 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30851 % ART15 - aflow 30851 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30851 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30851 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30851 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30851 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30851 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30851 % ART13 - aflow 30851 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30851 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30851 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30851 % ART12 - aflow 30851 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30851 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30851 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30851 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30851 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30851 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30851 % ART10 - aflow 30851 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30851 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30851 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30851 % ART09 - aflow 30851 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30851 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30851 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30851 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30851 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30851 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30851 % ART07 - aflow 30851 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30851 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30851 % ART03 - aflow 30851 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30851 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30851 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30851 % ART06 - aflow 30851 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30851 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30851 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30851 % ART05 - aflow 30851 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30851 {\it Wetting transitions of Ne}, % ART04 - aflow 30851 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30851 % ART04 - aflow 30851 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30851 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30851 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30851 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30851 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30851 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • 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).
  • W. Setyawan, R. M. Gaumé, R. S. Feigelson, and S. Curtarolo, Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials, IEEE Trans. Nucl. Sci. 56, 2989-2996 (2009).
  • 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 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 30851 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30851 submitted (2014). % ART98 - aflow 30851 % ART98 - aflow 30851 \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 30851 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30851 submitted (2014). % ART97 - aflow 30851 % ART97 - aflow 30851 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30851 {\it High-Throughput Computational Screening of thermal conductivity, Debye temperature and Gr\"{u}neisen parameter using a quasi-harmonic Debye Model}, % ART96 - aflow 30851 submitted (2014). % ART96 - aflow 30851 % ART96 - aflow 30851 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30851 {\it Low thermal conductivity of SnSe and existence of an easy axis for phonons}, % ART95 - aflow 30851 in press, Appl. Phys. Lett. (2014). % ART95 - aflow 30851 % ART95 - aflow 30851 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30851 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30851 submitted (2014). % ART94 - aflow 30851 % ART94 - aflow 30851 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30851 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional}, % ART93 - aflow 30851 submitted (2014). % ART93 - aflow 30851 % ART93 - aflow 30851 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30851 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30851 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30851 % ART92 - aflow 30851 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30851 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30851 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30851 % ART91 - aflow 30851 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30851 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30851 submitted (2014). % ART90 - aflow 30851 % ART90 - aflow 30851 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30851 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30851 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30851 % ART89 - aflow 30851 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30851 {\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 30851 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30851 % ART88 - aflow 30851 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30851 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput study}, % ART85 - aflow 30851 in press, Advanced Functional Materials (2014). % ART85 - aflow 30851 % ART85 - aflow 30851 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30851 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30851 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30851 % ART84 - aflow 30851 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30851 {\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 30851 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30851 % ART87 - aflow 30851 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30851 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30851 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30851 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30851 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30851 % ART86 - aflow 30851 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30851 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30851 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30851 % ART83 - aflow 30851 \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 30851 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30851 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30851 % ART82 - aflow 30851 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30851 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30851 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30851 % ART81 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30851 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30851 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30851 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30851 % ART79 - aflow 30851 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30851 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30851 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30851 % ART78 - aflow 30851 \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 30851 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30851 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30851 % ART80 - aflow 30851 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30851 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30851 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30851 % ART77 - aflow 30851 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30851 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30851 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30851 % ART76 - aflow 30851 \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 30851 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30851 % ART75 - aflow 30851 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30851 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30851 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30851 % ART74 - aflow 30851 \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 30851 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30851 % ART73 - aflow 30851 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30851 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30851 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30851 % ART71 - aflow 30851 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30851 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30851 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30851 % ART70 - aflow 30851 \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 30851 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30851 % ART65 - aflow 30851 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30851 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30851 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30851 % ART72 - aflow 30851 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30851 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30851 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30851 % ART69 - aflow 30851 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30851 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30851 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30851 % ART68 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30851 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30851 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30851 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30851 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30851 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30851 % ART67 - aflow 30851 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30851 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30851 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30851 % ART66 - aflow 30851 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30851 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30851 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30851 % ART64 - aflow 30851 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30851 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30851 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30851 % ART63 - aflow 30851 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30851 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30851 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30851 % ART61 - aflow 30851 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30851 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30851 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30851 % ART60 - aflow 30851 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30851 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30851 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30851 % ART59 - aflow 30851 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30851 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30851 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30851 % ART54 - aflow 30851 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30851 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30851 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30851 % ART62 - aflow 30851 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30851 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30851 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30851 % ART58 - aflow 30851 \\{\it {\bf Note:} \\ % ART58 - aflow 30851 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30851 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30851 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30851 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30851 % ART57 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30851 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30851 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30851 % ART56 - aflow 30851 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30851 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30851 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30851 % ART55 - aflow 30851 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30851 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30851 % ART53 - aflow 30851 \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 30851 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30851 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30851 % ART52 - aflow 30851 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30851 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30851 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30851 % ART51 - aflow 30851 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30851 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30851 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30851 % ART50 - aflow 30851 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30851 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30851 % ART49 - aflow 30851 \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 30851 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30851 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30851 % ART42 - aflow 30851 \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 30851 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30851 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30851 % ART48 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30851 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30851 {\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 30851 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30851 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30851 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30851 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30851 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30851 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30851 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30851 % ART47 - aflow 30851 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30851 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30851 % ART46 - aflow 30851 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30851 {\it Thermopower of molecular junctions}, % ART45 - aflow 30851 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30851 % ART45 - aflow 30851 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30851 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30851 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30851 % ART44 - aflow 30851 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30851 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30851 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30851 % ART41 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30851 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30851 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30851 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30851 % ART40 - aflow 30851 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30851 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30851 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30851 % ART43 - aflow 30851 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30851 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30851 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30851 % ART39 - aflow 30851 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30851 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30851 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30851 % ART38 - aflow 30851 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30851 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30851 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30851 % ART37 - aflow 30851 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30851 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30851 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30851 % ART36 - aflow 30851 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30851 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30851 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30851 % ART35 - aflow 30851 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30851 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30851 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30851 % ART34 - aflow 30851 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30851 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30851 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30851 % ART33 - aflow 30851 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30851 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30851 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30851 % ART32 - aflow 30851 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30851 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30851 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30851 % ART31 - aflow 30851 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30851 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30851 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30851 % ART30 - aflow 30851 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30851 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30851 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30851 % ART29 - aflow 30851 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30851 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30851 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30851 % ART28 - aflow 30851 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30851 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30851 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30851 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30851 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30851 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30851 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30851 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30851 % ART26 - aflow 30851 \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 30851 {\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 30851 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30851 % ART25 - aflow 30851 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30851 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30851 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30851 % ART24 - aflow 30851 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30851 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30851 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30851 % ART23 - aflow 30851 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30851 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30851 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30851 % ART22 - aflow 30851 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30851 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30851 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30851 % ART21 - aflow 30851 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30851 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30851 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30851 % ART20 - aflow 30851 \\{\it {\bf Awards:} \\ % ART20 - aflow 30851 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30851 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30851 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30851 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30851 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30851 % ART19 - aflow 30851 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30851 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30851 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30851 % ART18 - aflow 30851 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30851 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30851 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 30851 % ART17 - aflow 30851 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30851 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30851 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30851 % ART16 - aflow 30851 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L. Q. Chen, and Z. K. Liu, % ART15 - aflow 30851 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30851 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30851 % ART15 - aflow 30851 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30851 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30851 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30851 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30851 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30851 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30851 % ART13 - aflow 30851 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30851 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30851 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30851 % ART12 - aflow 30851 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30851 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30851 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30851 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30851 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30851 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30851 % ART10 - aflow 30851 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30851 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30851 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30851 % ART09 - aflow 30851 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30851 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30851 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30851 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30851 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30851 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30851 % ART07 - aflow 30851 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30851 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30851 % ART03 - aflow 30851 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30851 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30851 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30851 % ART06 - aflow 30851 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30851 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30851 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30851 % ART05 - aflow 30851 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30851 {\it Wetting transitions of Ne}, % ART04 - aflow 30851 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30851 % ART04 - aflow 30851 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30851 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30851 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30851 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30851 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30851 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • 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 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 30851 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30851 submitted (2014). % ART98 - aflow 30851 % ART98 - aflow 30851 \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 30851 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30851 submitted (2014). % ART97 - aflow 30851 % ART97 - aflow 30851 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30851 {\it High-Throughput Computational Screening of thermal conductivity, Debye temperature and Gr\"{u}neisen parameter using a quasi-harmonic Debye Model}, % ART96 - aflow 30851 submitted (2014). % ART96 - aflow 30851 % ART96 - aflow 30851 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30851 {\it Low thermal conductivity of SnSe and existence of an easy axis for phonons}, % ART95 - aflow 30851 in press, Appl. Phys. Lett. (2014). % ART95 - aflow 30851 % ART95 - aflow 30851 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30851 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30851 submitted (2014). % ART94 - aflow 30851 % ART94 - aflow 30851 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30851 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional}, % ART93 - aflow 30851 submitted (2014). % ART93 - aflow 30851 % ART93 - aflow 30851 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30851 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30851 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30851 % ART92 - aflow 30851 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30851 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30851 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30851 % ART91 - aflow 30851 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30851 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30851 submitted (2014). % ART90 - aflow 30851 % ART90 - aflow 30851 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30851 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30851 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30851 % ART89 - aflow 30851 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30851 {\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 30851 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30851 % ART88 - aflow 30851 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30851 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput study}, % ART85 - aflow 30851 in press, Advanced Functional Materials (2014). % ART85 - aflow 30851 % ART85 - aflow 30851 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30851 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30851 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30851 % ART84 - aflow 30851 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30851 {\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 30851 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30851 % ART87 - aflow 30851 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30851 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30851 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30851 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30851 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30851 % ART86 - aflow 30851 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30851 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30851 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30851 % ART83 - aflow 30851 \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 30851 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30851 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30851 % ART82 - aflow 30851 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30851 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30851 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30851 % ART81 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30851 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30851 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30851 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30851 % ART79 - aflow 30851 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30851 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30851 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30851 % ART78 - aflow 30851 \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 30851 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30851 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30851 % ART80 - aflow 30851 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30851 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30851 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30851 % ART77 - aflow 30851 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30851 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30851 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30851 % ART76 - aflow 30851 \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 30851 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30851 % ART75 - aflow 30851 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30851 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30851 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30851 % ART74 - aflow 30851 \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 30851 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30851 % ART73 - aflow 30851 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30851 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30851 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30851 % ART71 - aflow 30851 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30851 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30851 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30851 % ART70 - aflow 30851 \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 30851 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30851 % ART65 - aflow 30851 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30851 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30851 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30851 % ART72 - aflow 30851 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30851 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30851 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30851 % ART69 - aflow 30851 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30851 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30851 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30851 % ART68 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30851 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30851 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30851 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30851 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30851 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30851 % ART67 - aflow 30851 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30851 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30851 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30851 % ART66 - aflow 30851 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30851 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30851 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30851 % ART64 - aflow 30851 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30851 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30851 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30851 % ART63 - aflow 30851 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30851 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30851 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30851 % ART61 - aflow 30851 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30851 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30851 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30851 % ART60 - aflow 30851 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30851 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30851 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30851 % ART59 - aflow 30851 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30851 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30851 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30851 % ART54 - aflow 30851 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30851 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30851 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30851 % ART62 - aflow 30851 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30851 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30851 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30851 % ART58 - aflow 30851 \\{\it {\bf Note:} \\ % ART58 - aflow 30851 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30851 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30851 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30851 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30851 % ART57 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30851 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30851 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30851 % ART56 - aflow 30851 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30851 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30851 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30851 % ART55 - aflow 30851 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30851 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30851 % ART53 - aflow 30851 \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 30851 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30851 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30851 % ART52 - aflow 30851 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30851 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30851 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30851 % ART51 - aflow 30851 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30851 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30851 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30851 % ART50 - aflow 30851 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30851 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30851 % ART49 - aflow 30851 \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 30851 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30851 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30851 % ART42 - aflow 30851 \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 30851 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30851 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30851 % ART48 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30851 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30851 {\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 30851 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30851 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30851 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30851 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30851 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30851 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30851 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30851 % ART47 - aflow 30851 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30851 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30851 % ART46 - aflow 30851 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30851 {\it Thermopower of molecular junctions}, % ART45 - aflow 30851 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30851 % ART45 - aflow 30851 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30851 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30851 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30851 % ART44 - aflow 30851 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30851 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30851 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30851 % ART41 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30851 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30851 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30851 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30851 % ART40 - aflow 30851 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30851 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30851 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30851 % ART43 - aflow 30851 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30851 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30851 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30851 % ART39 - aflow 30851 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30851 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30851 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30851 % ART38 - aflow 30851 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30851 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30851 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30851 % ART37 - aflow 30851 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30851 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30851 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30851 % ART36 - aflow 30851 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30851 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30851 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30851 % ART35 - aflow 30851 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30851 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30851 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30851 % ART34 - aflow 30851 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30851 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30851 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30851 % ART33 - aflow 30851 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30851 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30851 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30851 % ART32 - aflow 30851 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30851 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30851 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30851 % ART31 - aflow 30851 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30851 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30851 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30851 % ART30 - aflow 30851 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30851 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30851 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30851 % ART29 - aflow 30851 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30851 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30851 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30851 % ART28 - aflow 30851 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30851 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30851 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30851 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30851 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30851 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30851 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30851 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30851 % ART26 - aflow 30851 \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 30851 {\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 30851 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30851 % ART25 - aflow 30851 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30851 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30851 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30851 % ART24 - aflow 30851 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30851 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30851 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30851 % ART23 - aflow 30851 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30851 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30851 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30851 % ART22 - aflow 30851 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30851 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30851 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30851 % ART21 - aflow 30851 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30851 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30851 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30851 % ART20 - aflow 30851 \\{\it {\bf Awards:} \\ % ART20 - aflow 30851 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30851 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30851 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30851 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30851 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30851 % ART19 - aflow 30851 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30851 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30851 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30851 % ART18 - aflow 30851 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30851 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30851 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 30851 % ART17 - aflow 30851 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30851 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30851 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30851 % ART16 - aflow 30851 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L. Q. Chen, and Z. K. Liu, % ART15 - aflow 30851 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30851 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30851 % ART15 - aflow 30851 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30851 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30851 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30851 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30851 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30851 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30851 % ART13 - aflow 30851 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30851 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30851 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30851 % ART12 - aflow 30851 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30851 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30851 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30851 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30851 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30851 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30851 % ART10 - aflow 30851 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30851 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30851 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30851 % ART09 - aflow 30851 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30851 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30851 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30851 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30851 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30851 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30851 % ART07 - aflow 30851 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30851 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30851 % ART03 - aflow 30851 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30851 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30851 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30851 % ART06 - aflow 30851 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30851 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30851 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30851 % ART05 - aflow 30851 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30851 {\it Wetting transitions of Ne}, % ART04 - aflow 30851 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30851 % ART04 - aflow 30851 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30851 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30851 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30851 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30851 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30851 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • 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):.
  • K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Rosen, A. R. Harutyunyan, and S. Curtarolo, Computational studies of catalytic particles for carbon nanotube growth, J. Comput. Theor. Nanosci. 6, 1-15 (2009).
  • 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 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 30851 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30851 submitted (2014). % ART98 - aflow 30851 % ART98 - aflow 30851 \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 30851 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30851 submitted (2014). % ART97 - aflow 30851 % ART97 - aflow 30851 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30851 {\it High-Throughput Computational Screening of thermal conductivity, Debye temperature and Gr\"{u}neisen parameter using a quasi-harmonic Debye Model}, % ART96 - aflow 30851 submitted (2014). % ART96 - aflow 30851 % ART96 - aflow 30851 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30851 {\it Low thermal conductivity of SnSe and existence of an easy axis for phonons}, % ART95 - aflow 30851 in press, Appl. Phys. Lett. (2014). % ART95 - aflow 30851 % ART95 - aflow 30851 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30851 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30851 submitted (2014). % ART94 - aflow 30851 % ART94 - aflow 30851 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30851 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional}, % ART93 - aflow 30851 submitted (2014). % ART93 - aflow 30851 % ART93 - aflow 30851 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30851 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30851 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30851 % ART92 - aflow 30851 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30851 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30851 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30851 % ART91 - aflow 30851 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30851 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30851 submitted (2014). % ART90 - aflow 30851 % ART90 - aflow 30851 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30851 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30851 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30851 % ART89 - aflow 30851 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30851 {\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 30851 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30851 % ART88 - aflow 30851 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30851 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput study}, % ART85 - aflow 30851 in press, Advanced Functional Materials (2014). % ART85 - aflow 30851 % ART85 - aflow 30851 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30851 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30851 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30851 % ART84 - aflow 30851 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30851 {\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 30851 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30851 % ART87 - aflow 30851 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30851 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30851 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30851 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30851 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30851 % ART86 - aflow 30851 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30851 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30851 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30851 % ART83 - aflow 30851 \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 30851 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30851 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30851 % ART82 - aflow 30851 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30851 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30851 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30851 % ART81 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30851 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30851 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30851 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30851 % ART79 - aflow 30851 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30851 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30851 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30851 % ART78 - aflow 30851 \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 30851 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30851 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30851 % ART80 - aflow 30851 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30851 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30851 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30851 % ART77 - aflow 30851 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30851 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30851 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30851 % ART76 - aflow 30851 \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 30851 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30851 % ART75 - aflow 30851 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30851 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30851 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30851 % ART74 - aflow 30851 \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 30851 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30851 % ART73 - aflow 30851 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30851 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30851 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30851 % ART71 - aflow 30851 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30851 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30851 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30851 % ART70 - aflow 30851 \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 30851 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30851 % ART65 - aflow 30851 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30851 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30851 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30851 % ART72 - aflow 30851 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30851 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30851 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30851 % ART69 - aflow 30851 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30851 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30851 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30851 % ART68 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30851 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30851 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30851 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30851 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30851 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30851 % ART67 - aflow 30851 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30851 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30851 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30851 % ART66 - aflow 30851 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30851 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30851 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30851 % ART64 - aflow 30851 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30851 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30851 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30851 % ART63 - aflow 30851 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30851 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30851 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30851 % ART61 - aflow 30851 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30851 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30851 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30851 % ART60 - aflow 30851 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30851 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30851 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30851 % ART59 - aflow 30851 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30851 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30851 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30851 % ART54 - aflow 30851 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30851 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30851 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30851 % ART62 - aflow 30851 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30851 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30851 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30851 % ART58 - aflow 30851 \\{\it {\bf Note:} \\ % ART58 - aflow 30851 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30851 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30851 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30851 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30851 % ART57 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30851 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30851 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30851 % ART56 - aflow 30851 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30851 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30851 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30851 % ART55 - aflow 30851 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30851 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30851 % ART53 - aflow 30851 \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 30851 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30851 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30851 % ART52 - aflow 30851 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30851 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30851 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30851 % ART51 - aflow 30851 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30851 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30851 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30851 % ART50 - aflow 30851 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30851 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30851 % ART49 - aflow 30851 \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 30851 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30851 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30851 % ART42 - aflow 30851 \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 30851 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30851 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30851 % ART48 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30851 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30851 {\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 30851 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30851 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30851 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30851 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30851 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30851 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30851 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30851 % ART47 - aflow 30851 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30851 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30851 % ART46 - aflow 30851 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30851 {\it Thermopower of molecular junctions}, % ART45 - aflow 30851 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30851 % ART45 - aflow 30851 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30851 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30851 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30851 % ART44 - aflow 30851 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30851 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30851 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30851 % ART41 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30851 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30851 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30851 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30851 % ART40 - aflow 30851 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30851 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30851 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30851 % ART43 - aflow 30851 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30851 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30851 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30851 % ART39 - aflow 30851 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30851 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30851 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30851 % ART38 - aflow 30851 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30851 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30851 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30851 % ART37 - aflow 30851 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30851 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30851 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30851 % ART36 - aflow 30851 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30851 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30851 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30851 % ART35 - aflow 30851 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30851 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30851 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30851 % ART34 - aflow 30851 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30851 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30851 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30851 % ART33 - aflow 30851 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30851 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30851 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30851 % ART32 - aflow 30851 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30851 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30851 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30851 % ART31 - aflow 30851 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30851 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30851 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30851 % ART30 - aflow 30851 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30851 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30851 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30851 % ART29 - aflow 30851 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30851 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30851 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30851 % ART28 - aflow 30851 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30851 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30851 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30851 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30851 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30851 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30851 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30851 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30851 % ART26 - aflow 30851 \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 30851 {\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 30851 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30851 % ART25 - aflow 30851 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30851 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30851 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30851 % ART24 - aflow 30851 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30851 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30851 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30851 % ART23 - aflow 30851 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30851 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30851 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30851 % ART22 - aflow 30851 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30851 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30851 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30851 % ART21 - aflow 30851 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30851 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30851 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30851 % ART20 - aflow 30851 \\{\it {\bf Awards:} \\ % ART20 - aflow 30851 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30851 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30851 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30851 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30851 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30851 % ART19 - aflow 30851 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30851 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30851 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30851 % ART18 - aflow 30851 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30851 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30851 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 30851 % ART17 - aflow 30851 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30851 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30851 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30851 % ART16 - aflow 30851 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L. Q. Chen, and Z. K. Liu, % ART15 - aflow 30851 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30851 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30851 % ART15 - aflow 30851 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30851 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30851 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30851 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30851 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30851 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30851 % ART13 - aflow 30851 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30851 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30851 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30851 % ART12 - aflow 30851 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30851 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30851 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30851 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30851 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30851 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30851 % ART10 - aflow 30851 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30851 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30851 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30851 % ART09 - aflow 30851 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30851 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30851 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30851 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30851 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30851 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30851 % ART07 - aflow 30851 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30851 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30851 % ART03 - aflow 30851 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30851 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30851 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30851 % ART06 - aflow 30851 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30851 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30851 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30851 % ART05 - aflow 30851 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30851 {\it Wetting transitions of Ne}, % ART04 - aflow 30851 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30851 % ART04 - aflow 30851 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30851 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30851 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30851 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30851 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30851 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • NEW [8/25/2014] J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, Nanograined half-Heusler semiconductors as advanced thermoelectrics: an ab-initio high-throughput study, in press, Advanced Functional Materials (2014). [arxiv]
  • 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 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 30851 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30851 submitted (2014). % ART98 - aflow 30851 % ART98 - aflow 30851 \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 30851 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30851 submitted (2014). % ART97 - aflow 30851 % ART97 - aflow 30851 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30851 {\it High-Throughput Computational Screening of thermal conductivity, Debye temperature and Gr\"{u}neisen parameter using a quasi-harmonic Debye Model}, % ART96 - aflow 30851 submitted (2014). % ART96 - aflow 30851 % ART96 - aflow 30851 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30851 {\it Low thermal conductivity of SnSe and existence of an easy axis for phonons}, % ART95 - aflow 30851 in press, Appl. Phys. Lett. (2014). % ART95 - aflow 30851 % ART95 - aflow 30851 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30851 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30851 submitted (2014). % ART94 - aflow 30851 % ART94 - aflow 30851 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30851 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional}, % ART93 - aflow 30851 submitted (2014). % ART93 - aflow 30851 % ART93 - aflow 30851 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30851 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30851 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30851 % ART92 - aflow 30851 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30851 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30851 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30851 % ART91 - aflow 30851 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30851 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30851 submitted (2014). % ART90 - aflow 30851 % ART90 - aflow 30851 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30851 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30851 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30851 % ART89 - aflow 30851 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30851 {\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 30851 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30851 % ART88 - aflow 30851 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30851 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput study}, % ART85 - aflow 30851 in press, Advanced Functional Materials (2014). % ART85 - aflow 30851 % ART85 - aflow 30851 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30851 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30851 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30851 % ART84 - aflow 30851 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30851 {\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 30851 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30851 % ART87 - aflow 30851 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30851 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30851 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30851 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30851 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30851 % ART86 - aflow 30851 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30851 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30851 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30851 % ART83 - aflow 30851 \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 30851 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30851 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30851 % ART82 - aflow 30851 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30851 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30851 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30851 % ART81 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30851 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30851 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30851 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30851 % ART79 - aflow 30851 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30851 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30851 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30851 % ART78 - aflow 30851 \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 30851 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30851 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30851 % ART80 - aflow 30851 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30851 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30851 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30851 % ART77 - aflow 30851 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30851 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30851 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30851 % ART76 - aflow 30851 \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 30851 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30851 % ART75 - aflow 30851 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30851 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30851 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30851 % ART74 - aflow 30851 \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 30851 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30851 % ART73 - aflow 30851 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30851 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30851 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30851 % ART71 - aflow 30851 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30851 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30851 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30851 % ART70 - aflow 30851 \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 30851 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30851 % ART65 - aflow 30851 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30851 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30851 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30851 % ART72 - aflow 30851 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30851 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30851 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30851 % ART69 - aflow 30851 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30851 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30851 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30851 % ART68 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30851 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30851 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30851 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30851 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30851 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30851 % ART67 - aflow 30851 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30851 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30851 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30851 % ART66 - aflow 30851 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30851 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30851 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30851 % ART64 - aflow 30851 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30851 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30851 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30851 % ART63 - aflow 30851 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30851 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30851 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30851 % ART61 - aflow 30851 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30851 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30851 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30851 % ART60 - aflow 30851 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30851 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30851 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30851 % ART59 - aflow 30851 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30851 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30851 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30851 % ART54 - aflow 30851 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30851 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30851 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30851 % ART62 - aflow 30851 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30851 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30851 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30851 % ART58 - aflow 30851 \\{\it {\bf Note:} \\ % ART58 - aflow 30851 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30851 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30851 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30851 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30851 % ART57 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30851 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30851 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30851 % ART56 - aflow 30851 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30851 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30851 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30851 % ART55 - aflow 30851 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30851 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30851 % ART53 - aflow 30851 \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 30851 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30851 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30851 % ART52 - aflow 30851 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30851 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30851 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30851 % ART51 - aflow 30851 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30851 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30851 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30851 % ART50 - aflow 30851 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30851 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30851 % ART49 - aflow 30851 \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 30851 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30851 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30851 % ART42 - aflow 30851 \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 30851 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30851 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30851 % ART48 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30851 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30851 {\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 30851 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30851 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30851 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30851 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30851 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30851 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30851 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30851 % ART47 - aflow 30851 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30851 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30851 % ART46 - aflow 30851 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30851 {\it Thermopower of molecular junctions}, % ART45 - aflow 30851 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30851 % ART45 - aflow 30851 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30851 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30851 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30851 % ART44 - aflow 30851 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30851 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30851 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30851 % ART41 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30851 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30851 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30851 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30851 % ART40 - aflow 30851 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30851 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30851 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30851 % ART43 - aflow 30851 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30851 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30851 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30851 % ART39 - aflow 30851 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30851 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30851 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30851 % ART38 - aflow 30851 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30851 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30851 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30851 % ART37 - aflow 30851 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30851 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30851 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30851 % ART36 - aflow 30851 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30851 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30851 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30851 % ART35 - aflow 30851 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30851 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30851 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30851 % ART34 - aflow 30851 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30851 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30851 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30851 % ART33 - aflow 30851 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30851 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30851 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30851 % ART32 - aflow 30851 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30851 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30851 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30851 % ART31 - aflow 30851 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30851 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30851 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30851 % ART30 - aflow 30851 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30851 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30851 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30851 % ART29 - aflow 30851 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30851 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30851 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30851 % ART28 - aflow 30851 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30851 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30851 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30851 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30851 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30851 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30851 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30851 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30851 % ART26 - aflow 30851 \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 30851 {\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 30851 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30851 % ART25 - aflow 30851 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30851 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30851 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30851 % ART24 - aflow 30851 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30851 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30851 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30851 % ART23 - aflow 30851 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30851 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30851 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30851 % ART22 - aflow 30851 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30851 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30851 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30851 % ART21 - aflow 30851 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30851 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30851 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30851 % ART20 - aflow 30851 \\{\it {\bf Awards:} \\ % ART20 - aflow 30851 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30851 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30851 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30851 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30851 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30851 % ART19 - aflow 30851 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30851 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30851 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30851 % ART18 - aflow 30851 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30851 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30851 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 30851 % ART17 - aflow 30851 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30851 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30851 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30851 % ART16 - aflow 30851 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L. Q. Chen, and Z. K. Liu, % ART15 - aflow 30851 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30851 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30851 % ART15 - aflow 30851 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30851 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30851 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30851 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30851 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30851 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30851 % ART13 - aflow 30851 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30851 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30851 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30851 % ART12 - aflow 30851 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30851 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30851 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30851 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30851 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30851 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30851 % ART10 - aflow 30851 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30851 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30851 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30851 % ART09 - aflow 30851 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30851 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30851 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30851 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30851 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30851 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30851 % ART07 - aflow 30851 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30851 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30851 % ART03 - aflow 30851 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30851 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30851 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30851 % ART06 - aflow 30851 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30851 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30851 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30851 % ART05 - aflow 30851 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30851 {\it Wetting transitions of Ne}, % ART04 - aflow 30851 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30851 % ART04 - aflow 30851 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30851 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30851 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30851 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30851 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30851 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • 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).
  • W. Setyawan, R. D. Diehl, and S. Curtarolo, Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces, Phys. Rev. Lett. 102, 055501 (2009).
  • 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 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 30851 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30851 submitted (2014). % ART98 - aflow 30851 % ART98 - aflow 30851 \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 30851 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30851 submitted (2014). % ART97 - aflow 30851 % ART97 - aflow 30851 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30851 {\it High-Throughput Computational Screening of thermal conductivity, Debye temperature and Gr\"{u}neisen parameter using a quasi-harmonic Debye Model}, % ART96 - aflow 30851 submitted (2014). % ART96 - aflow 30851 % ART96 - aflow 30851 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30851 {\it Low thermal conductivity of SnSe and existence of an easy axis for phonons}, % ART95 - aflow 30851 in press, Appl. Phys. Lett. (2014). % ART95 - aflow 30851 % ART95 - aflow 30851 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30851 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30851 submitted (2014). % ART94 - aflow 30851 % ART94 - aflow 30851 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30851 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional}, % ART93 - aflow 30851 submitted (2014). % ART93 - aflow 30851 % ART93 - aflow 30851 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30851 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30851 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30851 % ART92 - aflow 30851 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30851 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30851 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30851 % ART91 - aflow 30851 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30851 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30851 submitted (2014). % ART90 - aflow 30851 % ART90 - aflow 30851 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30851 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30851 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30851 % ART89 - aflow 30851 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30851 {\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 30851 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30851 % ART88 - aflow 30851 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30851 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput study}, % ART85 - aflow 30851 in press, Advanced Functional Materials (2014). % ART85 - aflow 30851 % ART85 - aflow 30851 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30851 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30851 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30851 % ART84 - aflow 30851 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30851 {\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 30851 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30851 % ART87 - aflow 30851 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30851 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30851 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30851 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30851 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30851 % ART86 - aflow 30851 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30851 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30851 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30851 % ART83 - aflow 30851 \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 30851 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30851 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30851 % ART82 - aflow 30851 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30851 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30851 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30851 % ART81 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30851 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30851 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30851 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30851 % ART79 - aflow 30851 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30851 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30851 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30851 % ART78 - aflow 30851 \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 30851 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30851 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30851 % ART80 - aflow 30851 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30851 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30851 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30851 % ART77 - aflow 30851 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30851 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30851 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30851 % ART76 - aflow 30851 \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 30851 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30851 % ART75 - aflow 30851 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30851 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30851 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30851 % ART74 - aflow 30851 \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 30851 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30851 % ART73 - aflow 30851 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30851 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30851 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30851 % ART71 - aflow 30851 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30851 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30851 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30851 % ART70 - aflow 30851 \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 30851 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30851 % ART65 - aflow 30851 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30851 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30851 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30851 % ART72 - aflow 30851 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30851 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30851 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30851 % ART69 - aflow 30851 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30851 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30851 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30851 % ART68 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30851 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30851 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30851 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30851 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30851 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30851 % ART67 - aflow 30851 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30851 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30851 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30851 % ART66 - aflow 30851 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30851 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30851 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30851 % ART64 - aflow 30851 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30851 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30851 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30851 % ART63 - aflow 30851 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30851 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30851 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30851 % ART61 - aflow 30851 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30851 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30851 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30851 % ART60 - aflow 30851 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30851 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30851 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30851 % ART59 - aflow 30851 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30851 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30851 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30851 % ART54 - aflow 30851 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30851 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30851 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30851 % ART62 - aflow 30851 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30851 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30851 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30851 % ART58 - aflow 30851 \\{\it {\bf Note:} \\ % ART58 - aflow 30851 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30851 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30851 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30851 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30851 % ART57 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30851 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30851 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30851 % ART56 - aflow 30851 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30851 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30851 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30851 % ART55 - aflow 30851 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30851 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30851 % ART53 - aflow 30851 \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 30851 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30851 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30851 % ART52 - aflow 30851 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30851 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30851 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30851 % ART51 - aflow 30851 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30851 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30851 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30851 % ART50 - aflow 30851 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30851 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30851 % ART49 - aflow 30851 \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 30851 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30851 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30851 % ART42 - aflow 30851 \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 30851 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30851 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30851 % ART48 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30851 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30851 {\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 30851 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30851 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30851 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30851 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30851 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30851 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30851 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30851 % ART47 - aflow 30851 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30851 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30851 % ART46 - aflow 30851 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30851 {\it Thermopower of molecular junctions}, % ART45 - aflow 30851 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30851 % ART45 - aflow 30851 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30851 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30851 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30851 % ART44 - aflow 30851 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30851 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30851 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30851 % ART41 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30851 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30851 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30851 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30851 % ART40 - aflow 30851 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30851 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30851 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30851 % ART43 - aflow 30851 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30851 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30851 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30851 % ART39 - aflow 30851 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30851 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30851 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30851 % ART38 - aflow 30851 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30851 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30851 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30851 % ART37 - aflow 30851 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30851 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30851 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30851 % ART36 - aflow 30851 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30851 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30851 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30851 % ART35 - aflow 30851 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30851 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30851 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30851 % ART34 - aflow 30851 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30851 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30851 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30851 % ART33 - aflow 30851 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30851 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30851 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30851 % ART32 - aflow 30851 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30851 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30851 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30851 % ART31 - aflow 30851 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30851 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30851 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30851 % ART30 - aflow 30851 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30851 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30851 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30851 % ART29 - aflow 30851 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30851 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30851 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30851 % ART28 - aflow 30851 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30851 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30851 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30851 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30851 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30851 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30851 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30851 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30851 % ART26 - aflow 30851 \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 30851 {\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 30851 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30851 % ART25 - aflow 30851 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30851 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30851 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30851 % ART24 - aflow 30851 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30851 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30851 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30851 % ART23 - aflow 30851 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30851 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30851 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30851 % ART22 - aflow 30851 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30851 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30851 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30851 % ART21 - aflow 30851 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30851 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30851 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30851 % ART20 - aflow 30851 \\{\it {\bf Awards:} \\ % ART20 - aflow 30851 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30851 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30851 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30851 {\it High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems}, % ART19 - aflow 30851 Calphad {\bf 29}, 155-161 (2005). % ART19 - aflow 30851 % ART19 - aflow 30851 \item[{\bf 18.\,}]{} S. Curtarolo, W. Setyawan, R. D. Diehl, N. Ferralis, and M. W. Cole, % ART18 - aflow 30851 {\it Evolution of order in Xe films on a quasicrystal surface}, % ART18 - aflow 30851 Phys. Rev. Lett. {\bf 95}, 136104 (2005). % ART18 - aflow 30851 % ART18 - aflow 30851 \item[{\bf 17.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART17 - aflow 30851 {\it High-Throughput and Data Mining with Ab-Initio Methods}, % ART17 - aflow 30851 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 30851 % ART17 - aflow 30851 \item[{\bf 16.\,}]{} S. Curtarolo, M. W. Cole, and R. D. Diehl, % ART16 - aflow 30851 {\it Wetting behavior of Xe on Cs and Cs/graphite}, % ART16 - aflow 30851 Phys. Rev. B {\bf 70}, 115403 (2004). % ART16 - aflow 30851 % ART16 - aflow 30851 \item[{\bf 15.\,}]{} Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L. Q. Chen, and Z. K. Liu, % ART15 - aflow 30851 {\it Ab Initio Lattice Stability in Comparison with Calphad Lattice Stability}, % ART15 - aflow 30851 Calphad {\bf 28}, 79-90 (2004). % ART15 - aflow 30851 % ART15 - aflow 30851 \item[{\bf 14.\,}]{} D. Morgan, G. Ceder, and S. Curtarolo, % ART14 - aflow 30851 {\it Data Mining Approach to Ab-Initio Prediction of Crystal Structure}, % ART14 - aflow 30851 MRS Proceedings Volume {\bf 804}, JJ9.25, Symposium JJ9: Combinatorial and High-Throughput Materials Science, December 2003, Boston, USA. % ART14 - aflow 30851 \item[{\bf 13.\,}]{} S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, and G. Ceder, % ART13 - aflow 30851 {\it Predicting Crystal Structures with Data Mining of Quantum Calculations}, % ART13 - aflow 30851 Phys. Rev. Lett. {\bf 91}, 135503 (2003). % ART13 - aflow 30851 % ART13 - aflow 30851 \item[{\bf 12.\,}]{} S. Curtarolo and G. Ceder, % ART12 - aflow 30851 {\it Dynamics of an Inhomogeneously Coarse Grained Multiscale System}, % ART12 - aflow 30851 Phys. Rev. Lett. {\bf 88}, 255504 (2002). % ART12 - aflow 30851 % ART12 - aflow 30851 \item[{\bf 11.\,}]{} S. Curtarolo and G. Ceder, % ART11 - aflow 30851 {\it Dynamics and thermodynamics of a system with multiple length scales}, % ART11 - aflow 30851 MRS Proceedings Volume {\bf 731}, Symposium W: Modeling and Numerical Simulation of Materials Behavior and Evolution, April 2002, San Francisco, USA. % ART11 - aflow 30851 \item[{\bf 10.\,}]{} F. Ancilotto, S. Curtarolo, F. Toigo, and M. W. Cole, % ART10 - aflow 30851 {\it Evidence concerning the Drying behavior of Ne on Cs near saturated vapor pressure}, % ART10 - aflow 30851 Phys. Rev. Lett. {\bf 87}, 206103 (2001). % ART10 - aflow 30851 % ART10 - aflow 30851 \item[{\bf 9.\,}]{} G. Stan, M. J. Bojan, S. Curtarolo, S. M. Gatica, and M. W. Cole, % ART09 - aflow 30851 {\it Uptake of gases in bundles of carbon nanotubes}, % ART09 - aflow 30851 Phys. Rev. B {\bf 62}, 2173 (2000). % ART09 - aflow 30851 % ART09 - aflow 30851 \item[{\bf 8.\,}]{} S. Curtarolo, M. J. Bojan, G. Stan, M. W. Cole, and W. A. Steele, % ART08 - aflow 30851 {\it Computer simulation studies of wetting on heterogeneous surfaces}, % ART08 - aflow 30851 Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. % ART08 - aflow 30851 \item[{\bf 7.\,}]{} S. Curtarolo, G. Stan, M. J. Bojan, M. W. Cole, and W. A. Steele, % ART07 - aflow 30851 {\it Threshold for wetting at the triple point}, % ART07 - aflow 30851 Phys. Rev. E {\bf 61}, 1670-1675, (2000). % ART07 - aflow 30851 % ART07 - aflow 30851 \item[{\bf 3.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART03 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART03 - aflow 30851 Optical and Quantum Electronics {\bf 32}(10), 1161-1173 (2000). % ART03 - aflow 30851 % ART03 - aflow 30851 \item[{\bf 6.\,}]{} G. Stan, S. M. Gatica, M. Boninsegni, S. Curtarolo, and M. W. Cole, % ART06 - aflow 30851 {\it Atoms in nanotubes: small dimension and variable dimensionality}, % ART06 - aflow 30851 Am. J. Phys. {\bf 67}, 1170-1177, (1999). % ART06 - aflow 30851 % ART06 - aflow 30851 \item[{\bf 5.\,}]{} S. Curtarolo, G. Stan, M. W. Cole, M. J. Bojan, and W. A. Steele, % ART05 - aflow 30851 {\it Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces}, % ART05 - aflow 30851 Phys. Rev. E {\bf 59}, 4402-4407, (1999). % ART05 - aflow 30851 % ART05 - aflow 30851 \item[{\bf 4.\,}]{} M. J. Bojan, M. W. Cole, W. A. Steele, G. Stan, and S. Curtarolo, % ART04 - aflow 30851 {\it Wetting transitions of Ne}, % ART04 - aflow 30851 Phys. Rev. E {\bf 59}, 864-873, (1999). % ART04 - aflow 30851 % ART04 - aflow 30851 \item[{\bf 2.\,}]{} A. D. Capobianco, M. Midrio, C. G. Someda, and S. Curtarolo, % ART02 - aflow 30851 {\it Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves}, % ART02 - aflow 30851 Proc. SPIE {\bf 3666}, 199-206, (1999). % ART02 - aflow 30851 \item[{\bf 1.\,}]{} A. D. Capobianco, S. Corrias, S. Curtarolo, and C. G. Someda, % ART01 - aflow 30851 {\it Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution}, % ART01 - aflow 30851 Proc. JIEEEC '98, Amman - Jordan, April, (1998). % ART01 - aflow 30851 \end{itemize} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

  • 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).
  • W. Setyawan, R. D. Diehl, and S. Curtarolo, Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces, Phys. Rev. Lett. 102, 055501 (2009).
  • 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, Surface geometry of C60 on Ag(111), Phys. Rev. Lett. 103, 056101 (2009).
    Note. This paper was part of the Phys. Rev. Lett. Editor Suggestions for Volume 103.
    Viewpoint: G. Held, Nanospheres on a silver plate, Physics 2, 64 (2009). [pdf] [doi]
    Cover: Cover for Phys. Rev. Lett. Volume 103, Issue 5 (2009) [pdf]

  • 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 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 30851 {\it Composition-spread Growth and the Robust Topological Surface State of Kondo insulator SmB$_{6}$ Thin Films}, % ART98 - aflow 30851 submitted (2014). % ART98 - aflow 30851 % ART98 - aflow 30851 \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 30851 {\it Dysprosium doped cadmium oxide: A gateway material for mid-infrared plasmonics}, % ART97 - aflow 30851 submitted (2014). % ART97 - aflow 30851 % ART97 - aflow 30851 \item[{\bf 96.\,}]{} C. Toher, J. J. Plata, O. Levy, M. de Jong, M. D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, % ART96 - aflow 30851 {\it High-Throughput Computational Screening of thermal conductivity, Debye temperature and Gr\"{u}neisen parameter using a quasi-harmonic Debye Model}, % ART96 - aflow 30851 submitted (2014). % ART96 - aflow 30851 % ART96 - aflow 30851 \item[{\bf 95.\,}]{} J. Carrete, N. Mingo, and S. Curtarolo, % ART95 - aflow 30851 {\it Low thermal conductivity of SnSe and existence of an easy axis for phonons}, % ART95 - aflow 30851 in press, Appl. Phys. Lett. (2014). % ART95 - aflow 30851 % ART95 - aflow 30851 \item[{\bf 94.\,}]{} O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, % ART94 - aflow 30851 {\it Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints}, % ART94 - aflow 30851 submitted (2014). % ART94 - aflow 30851 % ART94 - aflow 30851 \item[{\bf 93.\,}]{} L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, % ART93 - aflow 30851 {\it Reformulation of DFT+{\it U} as a pseudo-hybrid Hubbard density functional}, % ART93 - aflow 30851 submitted (2014). % ART93 - aflow 30851 % ART93 - aflow 30851 \item[{\bf 92.\,}]{} R. H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, % ART92 - aflow 30851 {\it A RESTful API for exchanging materials data in the AFLOWLIB.org consortium}, % ART92 - aflow 30851 Comp. Mat. Sci. {\bf 93}, 178-192 (2014). % ART92 - aflow 30851 % ART92 - aflow 30851 \item[{\bf 91.\,}]{} A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, % ART91 - aflow 30851 {\it Infrared Absorption Spectrum of Brushite from First Principles}, % ART91 - aflow 30851 Chem. Mater. {\bf 26}(9), 2934-2942 (2014). % ART91 - aflow 30851 % ART91 - aflow 30851 \item[{\bf 90.\,}]{} M. Mehl, D. Finkenstadt, C. Dane, G. L. W. Hart, and S. Curtarolo, % ART90 - aflow 30851 {\it First-principles study of the phase diagram of Tungsten Nitride}, % ART90 - aflow 30851 submitted (2014). % ART90 - aflow 30851 % ART90 - aflow 30851 \item[{\bf 89.\,}]{} E. Mart\'{i}nez-Guerra, F. Ort\'{i}z-Chi, S. Curtarolo, and R. de Coss, % ART89 - aflow 30851 {\it Pressure effects on the electronic structure and superconducting critical temperature of Li$_{2}$B$_{2}$}, % ART89 - aflow 30851 J. Phys.: Condens. Matter {\bf 26}, 115701 (2014). % ART89 - aflow 30851 % ART89 - aflow 30851 \item[{\bf 88.\,}]{} J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R. D. Diehl, % ART88 - aflow 30851 {\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 30851 J. Phys.: Condens. Matter {\bf 26}, 095003 (2014). % ART88 - aflow 30851 % ART88 - aflow 30851 \item[{\bf 85.\,}]{} J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, % ART85 - aflow 30851 {\it Nanograined half-Heusler semiconductors as advanced thermoelectrics: an {\it ab-initio} high-throughput study}, % ART85 - aflow 30851 in press, Advanced Functional Materials (2014). % ART85 - aflow 30851 % ART85 - aflow 30851 \item[{\bf 84.\,}]{} J. Carrete, W. Li, N. Mingo, S. Wang, and S. Curtarolo, % ART84 - aflow 30851 {\it Finding unprecedentedly low-thermal-conductivity half-Heusler semiconductors via high-throughput materials modeling}, % ART84 - aflow 30851 Phys. Rev. X {\bf 4}, 011019 (2014). % ART84 - aflow 30851 % ART84 - aflow 30851 \item[{\bf 87.\,}]{} G. L. W. Hart, S. Curtarolo, T.B. Massalski, and O. Levy, % ART87 - aflow 30851 {\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 30851 Phys. Rev. X {\bf 3}, 041035 (2013). % ART87 - aflow 30851 % ART87 - aflow 30851 \includegraphics[scale=0.35]{PICS/physics_viewpoint.pdf} % ART87 - aflow 30851 {\newline {\bf Viewpoint}, M. Fornari, {\it Computational Materials Discovery Goes Platinum}, Physics {\bf 6}, 140 (2013).} % ART87 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1103/Physics.6.140}{[{\sf DOI: 10.1103/Physics.6.140}]}}{} % ART87 - aflow 30851 \item[{\bf 86.\,}]{} L. A. Agapito, A. Ferretti, A. Calzolari, S. Curtarolo, and M. Buongiorno Nardelli, % ART86 - aflow 30851 {\it Effective and accurate representation of extended Bloch states on finite Hilbert spaces}, % ART86 - aflow 30851 Phys. Rev. B {\bf 88}, 165127 (2013). % ART86 - aflow 30851 % ART86 - aflow 30851 \item[{\bf 83.\,}]{} M. Gasc\'{o}n, S. Lam, S. Wang, S. Curtarolo, and R. S. Feigelson, % ART83 - aflow 30851 {\it Characterization of light output and scintillation emission in CsI(Tl), NaI(Tl), and LaBr$_{3}$(Ce) under isostatic pressure}, % ART83 - aflow 30851 Radiation Measurements, {\bf 56}, 70-75 (2013). % ART83 - aflow 30851 % ART83 - aflow 30851 \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 30851 {\it Revealing the Impact of Catalyst Phase Transition on Carbon Nanotube Growth by In Situ Raman Spectroscopy}, % ART82 - aflow 30851 ACS Nano {\bf 7}(2), 1100-1107 (2013). % ART82 - aflow 30851 % ART82 - aflow 30851 \item[{\bf 81.\,}]{} S. Curtarolo, G. L. W. Hart, M. Buongiorno Nardelli, N. Mingo, S. Sanvito, and O. Levy, % ART81 - aflow 30851 {\it The high-throughput highway to computational materials design}, % ART81 - aflow 30851 Nature Materials {\bf 12}(3), 191-201 (2013). % ART81 - aflow 30851 % ART81 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials, Volume {\bf 12}(3).} % ART81 - aflow 30851 {\newline {\bf Editorial}, {\it Fuelling discovery by sharing}, Nature Materials {\bf 12}(3), 173 (2013).} % ART81 - aflow 30851 \ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org//10.1038/nmat3594}{[{\sf DOI: 10.1038/nmat3594}]}}{} % ART81 - aflow 30851 \item[{\bf 79.\,}]{} S. Lam, M. Gasc\'{o}n, S. Podowitz, S. Curtarolo, and R. S. Feigelson, % ART79 - aflow 30851 {\it Nonproportionality and Scintillation Studies of LSO:Ce From 4.3 to 300 K}, % ART79 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 60}(2), 993-999. % ART79 - aflow 30851 % ART79 - aflow 30851 \item[{\bf 78.\,}]{} R. M. Gaum\'{e}, S. Lam, M. Gasc\'{o}n, W. Setyawan, S. Curtarolo, and R. S. Feigelson, % ART78 - aflow 30851 {\it An apparatus for studying scintillator properties at high isostatic pressures}, % ART78 - aflow 30851 Rev. Sci. Instrum. {\bf 84}, 015109 (2013). % ART78 - aflow 30851 % ART78 - aflow 30851 \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 30851 {\it Challenges in Ceramic Science: A Report from the Workshop on Emerging Research Areas in Ceramic Science}, % ART80 - aflow 30851 J. Am. Ceram. Soc., {\bf 95}(12) 3699-3712 (2012). % ART80 - aflow 30851 % ART80 - aflow 30851 \item[{\bf 77.\,}]{} K. Yang, W. Setyawan, S. Wang, M. Buongiorno Nardelli, and S. Curtarolo, % ART77 - aflow 30851 {\it A search model for topological insulators with high-throughput robustness descriptors}, % ART77 - aflow 30851 Nature Materials {\bf 11}(7), 614-619 (2012). % ART77 - aflow 30851 % ART77 - aflow 30851 \item[{\bf 76.\,}]{} W.-C. Wen, R. V. Chepulskii, L.-W. Wang, S. Curtarolo, and C.-H. Lai, % ART76 - aflow 30851 {\it Accelerating disorder-order transitions of FePt by preforming a metastable AgPt phase}, % ART76 - aflow 30851 Acta Mat. {\bf 60}(20), 7258-7264 (2012). % ART76 - aflow 30851 % ART76 - aflow 30851 \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 30851 {\it AFLOWLIB.ORG: a distributed materials properties repository from high-throughput {\it ab initio} calculations}, % ART75 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 227-235 (2012). % ART75 - aflow 30851 % ART75 - aflow 30851 \item[{\bf 74.\,}]{} J. Bloch, O. Levy, B. Pejova, J. Jacob, S. Curtarolo, and B. Hj\"{o}rvarsson, % ART74 - aflow 30851 {\it Prediction and hydrogen-acceleration of ordering in iron-vanadium alloys}, % ART74 - aflow 30851 Phys. Rev. Lett. {\bf 108}, 215503 (2012). % ART74 - aflow 30851 % ART74 - aflow 30851 \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 30851 {\it Nonproportionality and Scintillation Studies of Eu:SrI$_{2}$ From 295 to 5K}, % ART73 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 58}(5), 2052-2056 (2012). % ART73 - aflow 30851 % ART73 - aflow 30851 \item[{\bf 71.\,}]{} L. J. Nelson, G. L. W. Hart, and S. Curtarolo, % ART71 - aflow 30851 {\it Ground state characterizations of systems predicted to exhibit L1$_{1}$ or L1$_{3}$ crystal structures}, % ART71 - aflow 30851 Phys. Rev. B {\bf 85}, 054203 (2012). % ART71 - aflow 30851 % ART71 - aflow 30851 \item[{\bf 70.\,}]{} O. Levy, J. Xue, S. Wang, G. L. W. Hart, and S. Curtarolo, % ART70 - aflow 30851 {\it Stable ordered structures of binary technetium alloys from first principles}, % ART70 - aflow 30851 Phys. Rev. B {\bf 85}, 012201 (BR) (2012). % ART70 - aflow 30851 % ART70 - aflow 30851 \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 30851 {\it AFLOW: an automatic framework for high-throughput materials discovery}, % ART65 - aflow 30851 Comp. Mat. Sci. {\bf 58}, 218-226 (2012). % ART65 - aflow 30851 % ART65 - aflow 30851 \item[{\bf 72.\,}]{} S. Curtarolo, W. Setyawan, and R. D. Diehl, % ART72 - aflow 30851 {\it Gas-Surface Interactions on Quasicrystals}, % ART72 - aflow 30851 Isr. J. Chem. {\bf 51}(11-12), 1304-1313 (2011). % ART72 - aflow 30851 % ART72 - aflow 30851 \item[{\bf 69.\,}]{} H. Shin, M. Karimi, W. Setyawan, S. Curtarolo, and R. D. Diehl, % ART69 - aflow 30851 {\it The ordering and growth of Xe films on the quasicrystalline approximant Al$_{13}$Co$_{4}$(100)}, % ART69 - aflow 30851 Phys. Rev. B {\bf 84}, 115454 (2011). % ART69 - aflow 30851 % ART69 - aflow 30851 \item[{\bf 68.\,}]{} S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, % ART68 - aflow 30851 {\it Assessing the thermoelectric properties of sintered compounds with high-throughput ab-initio calculations}, % ART68 - aflow 30851 Phys. Rev. X {\bf 1}, 021012 (2011). % ART68 - aflow 30851 % ART68 - aflow 30851 \\ {\it {\bf Note.} This paper was featured in Nature Materials ``Research Highlights'' for Volume {\bf 11}(1).} % ART68 - aflow 30851 {\newline {\sf \bf Research Highlights}: F. Pulizzi, {\it Thermopowerful guidelines}, Nature Materials {\bf 11}, 8 (2012).} % ART68 - aflow 30851 {\ifthenelse{\equal{\hyperlinks}{true}}{\href{http://dx.doi.org/10.1038/nmat3219}{[{\sf DOI: 10.1038/nmat3219}]}}{}} % ART68 - aflow 30851 \item[{\bf 67.\,}]{} M. Jahnatek, O. Levy, G. L. W. Hart, L. J. Nelson, R. V. Chepulskii, J. Xue, and S. Curtarolo, % ART67 - aflow 30851 {\it Ordered phases in ruthenium binary alloys from high-throughput first principles calculations}, % ART67 - aflow 30851 Phys. Rev. B {\bf 84}, 214110 (2011). % ART67 - aflow 30851 % ART67 - aflow 30851 \item[{\bf 66.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART66 - aflow 30851 {\it Revealing low-temperature atomic ordering in bulk Co-Pt with the high-throughput ab initio method}, % ART66 - aflow 30851 Appl. Phys. Lett. {\bf 99}, 261902 (2011). % ART66 - aflow 30851 % ART66 - aflow 30851 \item[{\bf 64.\,}]{} W. Setyawan, R. M. Gaum\'{e}, S. Lam, R. S. Feigelson, and S. Curtarolo, % ART64 - aflow 30851 {\it High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials}, % ART64 - aflow 30851 ACS Comb. Sci. {\bf 13}(4), 382-390 (2011). % ART64 - aflow 30851 % ART64 - aflow 30851 \item[{\bf 63.\,}]{} O. Levy, M. Jahnatek, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART63 - aflow 30851 {\it Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations}, % ART63 - aflow 30851 J. Am. Chem. Soc. {\bf 133}(1), 158-163 (2011). % ART63 - aflow 30851 % ART63 - aflow 30851 \item[{\bf 61.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART61 - aflow 30851 {\it Ab Initio Insights on the Shapes of Platinum Nanocatalysts}, % ART61 - aflow 30851 ACS-NANO {\bf 5}(1), 247-254 (2011). % ART61 - aflow 30851 % ART61 - aflow 30851 \item[{\bf 60.\,}]{} K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, % ART60 - aflow 30851 {\it Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra}, % ART60 - aflow 30851 Advanced Materials {\bf 23}(4), 550-554 (2011). % ART60 - aflow 30851 % ART60 - aflow 30851 \item[{\bf 59.\,}]{} M. Mehl, G. L. W. Hart, and S. Curtarolo, % ART59 - aflow 30851 {\it Density Functional Study of the L10-alpha-IrV Transition in IrV and RhV}, % ART59 - aflow 30851 Journal of Alloys and Compounds {\bf 509}, 560-567 (2011). % ART59 - aflow 30851 % ART59 - aflow 30851 \item[{\bf 54.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART54 - aflow 30851 {\it Guiding the experimental discovery of magnesium alloys}, % ART54 - aflow 30851 Phys. Rev. B {\bf 84}, 084101 (2011). % ART54 - aflow 30851 % ART54 - aflow 30851 \item[{\bf 62.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART62 - aflow 30851 {\it First principles study of Ag, Au and Cu Surface Segregation in FePt-L1$_{0}$}, % ART62 - aflow 30851 Appl. Phys. Lett. {\bf 97}, 221908 (2010). % ART62 - aflow 30851 % ART62 - aflow 30851 \item[{\bf 58.\,}]{} W. Setyawan and S. Curtarolo, % ART58 - aflow 30851 {\it High-throughput electronic structure calculations: challenges and tools}, % ART58 - aflow 30851 Comp. Mat. Sci. {\bf 49}, 299-312 (2010). % ART58 - aflow 30851 % ART58 - aflow 30851 \\{\it {\bf Note:} \\ % ART58 - aflow 30851 $\bullet$ Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014.} % ART58 - aflow 30851 \item[{\bf 57.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART57 - aflow 30851 {\it Structure maps for hcp metals from first principles calculations}, % ART57 - aflow 30851 Phys. Rev. B {\bf 81}, 174106 (2010). % ART57 - aflow 30851 % ART57 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 81}.} % ART57 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART57 - aflow 30851 \item[{\bf 56.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART56 - aflow 30851 {\it Predictions of the Pt$_{8}$Ti phase in unexpected systems}, % ART56 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 6851-6854 (2010). % ART56 - aflow 30851 % ART56 - aflow 30851 \item[{\bf 55.\,}]{} R. H. Taylor, S. Curtarolo, and G. L. W. Hart, % ART55 - aflow 30851 {\it Ordered Magnesium-Lithium Alloys: First-Principles Predictions}, % ART55 - aflow 30851 Phys. Rev. B {\bf 81}, 024112 (2010). % ART55 - aflow 30851 % ART55 - aflow 30851 \item[{\bf 53.\,}]{} O. Levy, R. V. Chepulskii, G. L. W. Hart, and S. Curtarolo, % ART53 - aflow 30851 {\it The new face of rhodium alloys: revealing ordered structures from first principles}, % ART53 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 833-837 (2010). % ART53 - aflow 30851 % ART53 - aflow 30851 \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 30851 {\it Viscous State Effect on the Activity of Fe Nanocatalysts}, % ART52 - aflow 30851 ACS-NANO {\bf 4}(11), 6950-6956 (2010). % ART52 - aflow 30851 % ART52 - aflow 30851 \item[{\bf 51.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART51 - aflow 30851 {\it Hafnium binary alloys from experiments and first principles}, % ART51 - aflow 30851 Acta Mat. {\bf 58}, 2887-2897 (2010). % ART51 - aflow 30851 % ART51 - aflow 30851 \item[{\bf 50.\,}]{} R. V. Chepulskii, W. H. Butler, A. van de Walle, and S. Curtarolo, % ART50 - aflow 30851 {\it Surface segregation in nanoparticles from first principles: the case of FePt}, % ART50 - aflow 30851 Scripta Materialia {\bf 62}, 179-182 (2010). % ART50 - aflow 30851 % ART50 - aflow 30851 \item[{\bf 49.\,}]{} O. Levy, G. L. W. Hart, and S. Curtarolo, % ART49 - aflow 30851 {\it Uncovering compounds by synergy of cluster expansion and high-throughput methods}, % ART49 - aflow 30851 J. Am. Chem. Soc. {\bf 132}, 4830-4833 (2010). % ART49 - aflow 30851 % ART49 - aflow 30851 \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 30851 {\it Thermodynamics of carbon in iron nanoparticles at low temperature: reduced solubility and size-induced nucleation of cementite}, % ART42 - aflow 30851 Proceedings of the 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008):. % ART42 - aflow 30851 % ART42 - aflow 30851 \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 30851 {\it Surface geometry of C$_{60}$ on Ag(111)}, % ART48 - aflow 30851 Phys. Rev. Lett. {\bf 103}, 056101 (2009). % ART48 - aflow 30851 % ART48 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. Lett. ``Editor Suggestions'' for Volume {\bf 103}.} % ART48 - aflow 30851 \includegraphics[scale=0.4]{PICS/prX_suggestion.pdf} % ART48 - aflow 30851 {\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 30851 {\newline {\sf \bf Cover} for Physical Review Letters {\bf 103}(5)}: % ART48 - aflow 30851 {\it ``C$_{60}$ molecules (green) adsorbed in vacancy sites on a silver {111} surface (blue). % ART48 - aflow 30851 See also Viewpoint in Physics. Selected for Editors' Suggestions. See article 056101.''} \\ % ART48 - aflow 30851 \includegraphics[scale=0.6]{PICS/PhysRevLett_103_i05_icon.pdf} % ART48 - aflow 30851 \item[{\bf 47.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART47 - aflow 30851 {\it Calculation of solubility in titanium alloys from first-principles}, % ART47 - aflow 30851 Acta Materialia {\bf 57}, 5314 (2009). % ART47 - aflow 30851 % ART47 - aflow 30851 \item[{\bf 46.\,}]{} W. Setyawan, R. M. Gaum\'{e}, R. S. Feigelson, and S. Curtarolo, % ART46 - aflow 30851 {\it Comparative Study of Nonproportionality and Electronic Band Structures Features in Scintillator Materials}, % ART46 - aflow 30851 IEEE Trans. Nucl. Sci. {\bf 56}, 2989-2996 (2009). % ART46 - aflow 30851 % ART46 - aflow 30851 \item[{\bf 45.\,}]{} S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, % ART45 - aflow 30851 {\it Thermopower of molecular junctions}, % ART45 - aflow 30851 Nanoletters {\bf 9}, 1011 (2009). % ART45 - aflow 30851 % ART45 - aflow 30851 \item[{\bf 44.\,}]{} W. Setyawan, R. D. Diehl, and S. Curtarolo, % ART44 - aflow 30851 {\it Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces}, % ART44 - aflow 30851 Phys. Rev. Lett. {\bf 102}, 055501 (2009). % ART44 - aflow 30851 % ART44 - aflow 30851 \item[{\bf 41.\,}]{} R. V. Chepulskii and S. Curtarolo, % ART41 - aflow 30851 {\it First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys}, % ART41 - aflow 30851 Phys. Rev. B {\bf 79}, 134203 (2009). % ART41 - aflow 30851 % ART41 - aflow 30851 \\ {\it {\bf Note.} This paper was included in Phys. Rev. B ``Editor Suggestions'' for Volume {\bf 79}.} % ART41 - aflow 30851 \includegraphics[scale=0.40]{PICS/prX_suggestion.pdf} % ART41 - aflow 30851 \item[{\bf 40.\,}]{} K. Bolton, F. Ding, A. Borjesson, W. Zhu, H. Duan, A. Ros\'en, A. R. Harutyunyan, and S. Curtarolo, % ART40 - aflow 30851 {\it Computational studies of catalytic particles for carbon nanotube growth}, % ART40 - aflow 30851 J. Comput. Theor. Nanosci. {\bf 6}, 1-15 (2009). % ART40 - aflow 30851 % ART40 - aflow 30851 \item[{\bf 43.\,}]{} R. D. Diehl, W. Setyawan, and S. Curtarolo, % ART43 - aflow 30851 {\it Gas Adsorption on Quasicrystalline Surfaces}, % ART43 - aflow 30851 J. Phys.: Condens. Matter {\bf 20}, 314007 (2008). % ART43 - aflow 30851 % ART43 - aflow 30851 \item[{\bf 39.\,}]{} S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A. R. Harutyunyan, % ART39 - aflow 30851 {\it Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth}, % ART39 - aflow 30851 Phys. Rev. B, {\bf 78}, 054105 (2008). % ART39 - aflow 30851 % ART39 - aflow 30851 \item[{\bf 38.\,}]{} A. Borjesson, S. Curtarolo, A. R. Harutyunyan, and K. Bolton, % ART38 - aflow 30851 {\it Computational study of the thermal behavior of iron clusters on a porous substrate}, % ART38 - aflow 30851 Phys. Rev. B {\bf 77}, 115450 (2008). % ART38 - aflow 30851 % ART38 - aflow 30851 \item[{\bf 37.\,}]{} A. N. Kolmogorov, M. Calandra, and S. Curtarolo, % ART37 - aflow 30851 {\it Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors}, % ART37 - aflow 30851 Phys. Rev. B {\bf 78}, 094520 (2008). % ART37 - aflow 30851 % ART37 - aflow 30851 \item[{\bf 36.\,}]{} A. R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, % ART36 - aflow 30851 {\it Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes}, % ART36 - aflow 30851 Phys. Rev. Lett. {\bf 100}, 195502 (2008). % ART36 - aflow 30851 % ART36 - aflow 30851 \item[{\bf 35.\,}]{} H. Duan, A. Ros\'en, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART35 - aflow 30851 {\it Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth}, % ART35 - aflow 30851 J. Nanosci. Nanotechnol. {\bf 8}, 6170-6177 (2008). % ART35 - aflow 30851 % ART35 - aflow 30851 \item[{\bf 34.\,}]{} A. Jiang, N. Awasthi, A. N. Kolmogorov, W. Setyawan, A. Borjesson, K. Bolton, A. R. Harutyunyan, and S. Curtarolo, % ART34 - aflow 30851 {\it Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles}, % ART34 - aflow 30851 Phys. Rev. B {\bf 75}, 205426 (2007). % ART34 - aflow 30851 % ART34 - aflow 30851 \item[{\bf 33.\,}]{} M. Calandra, A. N. Kolmogorov, and S. Curtarolo, % ART33 - aflow 30851 {\it Search for high Tc in layered structures: The case of LiB}, % ART33 - aflow 30851 Phys. Rev. B {\bf 75}, 144506 (2007). % ART33 - aflow 30851 % ART33 - aflow 30851 \item[{\bf 32.\,}]{} R. D. Diehl, W. Setyawan, N. Ferralis, R. A. Trasca, M. W. Cole, and S. Curtarolo, % ART32 - aflow 30851 {\it Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal}, % ART32 - aflow 30851 Phil. Mag. {\bf 87}, 2973 (2007). % ART32 - aflow 30851 % ART32 - aflow 30851 \item[{\bf 31.\,}]{} H. Duan, F. Ding, A. Ros\'en, A. R. Harutyunyan, S. Curtarolo, and K. Bolton, % ART31 - aflow 30851 {\it Size dependent melting mechanisms of iron nanoclusters}, % ART31 - aflow 30851 Chemical Physics {\bf 333}, 57-62 (2007). % ART31 - aflow 30851 % ART31 - aflow 30851 \item[{\bf 30.\,}]{} H. Duan, F. Ding, A. R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, % ART30 - aflow 30851 {\it Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study}, % ART30 - aflow 30851 Eur. Phys. J. D {\bf 43}, 185 (2007). % ART30 - aflow 30851 % ART30 - aflow 30851 \item[{\bf 29.\,}]{} A. R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Ros\'en, A. Jiang, N. Awasthi, and S. Curtarolo, % ART29 - aflow 30851 {\it Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth}, % ART29 - aflow 30851 Appl. Phys. Lett. {\bf 90}, 163120 (2007). % ART29 - aflow 30851 % ART29 - aflow 30851 \item[{\bf 28.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART28 - aflow 30851 {\it Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces}, % ART28 - aflow 30851 J. Phys.: Condens. Matter {\bf 19}, 016007 (2007). % ART28 - aflow 30851 % ART28 - aflow 30851 \\ {\it {\bf Note.} This paper was included in ``IOP Select'' based on % ART28 - aflow 30851 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research}. % ART28 - aflow 30851 \item[{\bf 27.\,}]{} G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, % ART27 - aflow 30851 {\it Data-mining driven quantum mechanics for the prediction of structure}, % ART27 - aflow 30851 MRS Bulletin {\bf 31}, 981 (2006). % ART27 - aflow 30851 \item[{\bf 26.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART26 - aflow 30851 {\it Theoretical study of metal borides stability}, % ART26 - aflow 30851 Phys. Rev. B {\bf 74}, 224507 (2006). % ART26 - aflow 30851 % ART26 - aflow 30851 \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 30851 {\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 30851 Phys. Rev. B {\bf 73}, 184203 (2006). % ART25 - aflow 30851 % ART25 - aflow 30851 \item[{\bf 24.\,}]{} F. Ding, A. Ros\'en, S. Curtarolo, and K. Bolton, % ART24 - aflow 30851 {\it Modeling the Melting of Supported Clusters}, % ART24 - aflow 30851 Appl. Phys. Lett. {\bf 88}(13), 133110 (2006). % ART24 - aflow 30851 % ART24 - aflow 30851 \item[{\bf 23.\,}]{} W. Setyawan, N. Ferralis, R. D. Diehl, M. W. Cole, and S. Curtarolo, % ART23 - aflow 30851 {\it Xe films on a decagonal Al-Ni-Co quasicrystal surface}, % ART23 - aflow 30851 Phys. Rev. B {\bf 74}, 125425 (2006). % ART23 - aflow 30851 % ART23 - aflow 30851 \item[{\bf 22.\,}]{} R. D. Diehl, N. Ferralis, K. Pussi, M. W. Cole, W. Setyawan, and S. Curtarolo, % ART22 - aflow 30851 {\it The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface}, % ART22 - aflow 30851 Phil. Mag. {\bf 86}, 863-868 (2006). % ART22 - aflow 30851 % ART22 - aflow 30851 \item[{\bf 21.\,}]{} A. N. Kolmogorov and S. Curtarolo, % ART21 - aflow 30851 {\it Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB$_{2}$}, % ART21 - aflow 30851 Phys. Rev. B {\bf 73}, 180501(R) (2006). % ART21 - aflow 30851 % ART21 - aflow 30851 \item[{\bf 20.\,}]{} S. Curtarolo, D. Morgan, and G. Ceder, % ART20 - aflow 30851 {\it Accuracy of ab-initio methods in predicting the crystal structures of metals: review of 80 binary alloys}, % ART20 - aflow 30851 Calphad {\bf 29}, 163-211 (2005). % ART20 - aflow 30851 % ART20 - aflow 30851 \\{\it {\bf Awards:} \\ % ART20 - aflow 30851 $\bullet$ Best paper published in 2005 in Calphad, awarded in 2006. \\ % ART20 - aflow 30851 $\bullet$ Most downloaded article of Calphad for the period October - December 2005. } % ART20 - aflow 30851 \item[{\bf 19.\,}]{} S. Curtarolo, A. N. Kolmogorov, and F. H. Cocks, % ART19 - aflow 30851 {\it High-throughput ab initio ana