178. C.W. Andersen, R. Armiento, E. Blokhin, G.J. Conduit, S. Dwaraknath, M.L. Evans, Á. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F. Mohamed, C. Oses, G. Pizzi, G.-M. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. Di Stefano, C. Draxl, S. Er, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M.K. Horton, P. Huck, G. Huhs, J. Hummelshøj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A.J. Morris, A. Mostofi, K.A. Persson, G. Petretto, T. Purcell, F. Ricci, F. Rose, M. Scheffler, D. Speckhard, M. Uhrin, A. Vaitkus, P. Villars, D. Waroquiers, C. Wolverton, M. Wu, and X. Yang, OPTIMADE: an API for exchanging materials data, submitted to Scientific Data (2021). [pdf] [arxiv]
177. A. Supka, N.A. Mecholsky, M. Buongiorno Nardelli, S. Curtarolo, and M. Fornari, Two-Layer High-Throughput: Effective Mass Calculations Including Warping, submitted (2021).
176. M.J. Mehl, M. Ronquillo, D. Hicks, M. Esters, C. Oses, R. Friedrich, A. Smolyanyuk, E. Gossett, D. Finkenstadt, and S. Curtarolo, The Tin Pest Problem as a Test of Density Functionals Using High-Throughput Calculations, submitted to Phys. Rev. Materials (2021). [pdf] [arxiv]
175. M.D. Hossain, T. Borman, A. Kumar, X. Chen, A. Khosravani, S.R. Kalidindi, B. Paisley, M. Esters, C. Oses, C. Toher, S. Curtarolo, J.M. LeBeau, D.W. Brenner, and J.-P. Maria, Carbon Stoichiometry and Mechanical Properties of High Entropy Carbide, submitted to Acta Mater. (2021).
174. G.L.W. Hart, T. Mueller, C. Toher, and S. Curtarolo, Machine Learning and Alloys: a Successful Partnership, in press, Nature Reviews Materials (2021).
[3/18/2021]173. D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, in press, Comp. Mat. Sci. (2021). [pdf] [arxiv]
[4/15/2021]172. R. Friedrich, M. Esters, C. Oses, S. Ki, M.J. Brenner, D. Hicks, M.J. Mehl, C. Toher, and S. Curtarolo, Automated coordination corrected enthalpies with AFLOW-CCE, Phys. Rev. Materials 5, 0438031 (2021). [doi=10.1103/PhysRevMaterials.5.043803] [pdf] [bibtex]
171. R. Ojeda Mota, E. Lund, S. Sohn, D. Browne, D. Hofmann, S. Curtarolo, A. Van de Walle, and J. Schroers, Enhancing Ductility in Bulk Metallic Glasses by Straining During Cooling, Communications Materials (2021). [doi=10.1038/s43246-021-00127-0]
[2/11/2021]170. D. Hicks, C. Toher, D.C. Ford, F. Rose, C. De Santo, O. Levy, M.J. Mehl, and S. Curtarolo, AFLOW-XtalFinder: a reliable choice to identify crystalline prototypes, npj Comput. Mater. 7, 30 (2021). [doi=10.1038/s41524-020-00483-4] [pdf] [bibtex]
169. Q.-J. Hong, J. Schroers, D. Hofmann, S. Curtarolo, and A. van de Walle, Theoretical prediction of high melting temperature for a Mo-Ru-Ta-W HCP multiprincipal element alloy, npj Comput. Mater. 7, 1 (2021). [doi=10.1038/s41524-020-00473-6] [pdf] [bibtex]
168. A. Veremyev, L. Liyanage, M. Fornari, V. Boginski, S. Curtarolo, S. Butenko, and M. Buongiorno Nardelli, Networks of Materials: Construction and Structural Analysis, AIChE 67(3), e17051 (2021). [doi=10.1002/aic.17051] [pdf] [bibtex]
2020
167. A. van Roekeghem, J. Carrete, S. Curtarolo, and N. Mingo, High-throughput study of the static dielectric constant at high temperatures in oxide and fluoride cubic perovskites, Phys. Rev. Materials 4, 113804 (2020). [doi=10.1103/PhysRevMaterials.4.113804] [pdf] [bibtex]
166. A.G. Kusne, H. Yu, C. Wu, H. Zhang, J. Hattrick-Simpers, B. DeCost, S. Sarker, C. Oses, C. Toher, S. Curtarolo, A.V. Davydov, R. Agarwal, L.A. Bendersky, M. Li, A. Mehta, and I. Takeuchi, On-the-fly closed-loop materials discovery via Bayesian active learning, Nature Communications 11, 5966 (2020). [doi=10.1038/s41467-020-19597-w] [pdf] [suppl] [bibtex]
165. L.S.I. Liyanage, J. Slawinska, P, Gopal, S. Curtarolo, M. Fornari, and M. Buongiorno Nardelli, High-Throughput Computational Search for Half-Metallic Oxides, Molecules 25(9), 2010 (2020). [doi=10.3390/molecules25092010] [pdf] [bibtex]
164. K. Kaufmann, D. Maryanovsky, W.M. Mellor, C. Zhu, A.S. Rosengarten, T.J. Harrington, C. Oses, C. Toher, S. Curtarolo, and K.S. Vecchio, Discovery of novel high-entropy ceramics via machine learning, npj Comput. Mater. 6, 42 (2020). [doi=10.1038/s41524-020-0317-6] [pdf] [bibtex]
163. C. Oses, C. Toher, and S. Curtarolo, High-entropy ceramics, Nature Reviews Materials 5, 295-309 (2020). [doi=10.1038/s41578-019-0170-8] [pdf] [bibtex]
162. J. Slawinska, F. Cerasoli, P. Gopal, M. Costa, S. Curtarolo, and M. Buongiorno Nardelli, Ultrathin SnTe films as a route towards all-in-one spintronics devices, 2D Mater. 7, 025026 (2020). [doi=10.1088/2053-1583/ab6f7a] [pdf] [bibtex]
159. H. Wang, P. Gopal, S. Picozzi, M. Buongiorno Nardelli, S. Curtarolo, and J. Slawinska, Spin Hall effect in prototype Rashba ferroelectrics GeTe and SnTe, npj Comput. Mater. 6, 7 (2020). [doi=10.1038/s41524-020-0274-0] [pdf] [bibtex]
158. E. Eidelstein, S. Barzilai, S. Curtarolo, and O. Levy, First principles investigation of cold curves of metals, Isr. J. Chem. 60(8-9), 897-904 (2020). [doi=10.1002/ijch.201900096] [pdf] [bibtex]
157. A. Calzolari, B. Pavan, S. Curtarolo, M. Buongiorno Nardelli, and M. Fornari, Vibrational spectral fingerprinting for chemical recognition of biominerals, Chem. Phys. Chem. 21, 770-778 (2020). [doi=10.1002/cphc.202000016] [pdf] [bibtex]
156. E.N. Muratov, J. Bajorath, R.P. Sheridan, I.V. Tetko, D. Filimonov, V. Poroikov, T.I. Oprea, I.I. Baskin, A. Varnek, A. Roitberg, O. Isayev, S. Curtarolo, D. Fourches, Y. Cohen, A. Aspuru-Guzik, D.A. Winkler, D. Agrafiotis, A. Cherkasov, and A. Tropsha, Correction: QSAR without borders, Chem. Soc. Rev. 49, 3716 (2020). [doi=10.1039/D0CS90041A] [pdf] [bibtex]
155. E.N. Muratov, J. Bajorath, R.P. Sheridan, I.V. Tetko, D. Filimonov, V. Poroikov, T.I. Oprea, I.I. Baskin, A. Varnek, A. Roitberg, O. Isayev, S. Curtarolo, D. Fourches, Y. Cohen, A. Aspuru-Guzik, D.A. Winkler, D. Agrafiotis, A. Cherkasov, and A. Tropsha, QSAR without borders, Chem. Soc. Rev. 49, 3525-3564 (2020). [doi=10.1039/d0cs00098a] [pdf] [bibtex]
2019
161. I. Siloi, P. Gopal, S. Curtarolo, M. Buongiorno Nardelli, P. Vaqueiro, and M. Fornari, Thermoelectric Properties of Minerals with the Mawsonite Structure, ACS Appl. Energy Mater. 2(11), 8068 (2019). [doi=10.1021/acsaem.9b01564] [pdf] [bibtex]
160. M.-O. Lenz, T.A.R. Purcell, D. Hicks, S. Curtarolo, M. Scheffler, and C. Carbogno, Parametrically Constrained Geometry Relaxations for High-Throughput Materials Science, npj Comput. Mater. 5, 123 (2019). [doi=10.1038/s41524-019-0254-4] [pdf] [bibtex]
154. D.C. Ford, D. Hicks, C. Oses, C. Toher, and S. Curtarolo, Metallic glasses for biodegradable implants, Acta Mater. 176, 297-305 (2019). [doi=10.1016/j.actamat.2019.07.008] [pdf] [bibtex]
153. P. Avery, X. Wang, C. Oses, E. Gossett, D.M. Proserpio, C. Toher, S. Curtarolo, and E. Zurek, Predicting Superhard Materials via a Machine Learning Informed Evolutionary Structure Search, npj Comput. Mater. 5, 89 (2019). [doi=10.1038/s41524-019-0226-8] [pdf] [bibtex]
152. C. Toher, C. Oses, D. Hicks, and S. Curtarolo, Unavoidable disorder and entropy in multi-component systems, npj Comput. Mater. 5(Brief Communications), 69 (2019). [doi=10.1038/s41524-019-0206-z] [pdf] [bibtex]
150. R. Friedrich, D. Usanmaz, C. Oses, A.R. Supka, M. Fornari, M. Buongiorno Nardelli, C. Toher, and S. Curtarolo, Coordination corrected ab initio formation enthalpies, npj Comput. Mater. 5, 59 (2019). [doi=10.1038/s41524-019-0192-1] [pdf] [suppl] [bibtex]
149. J. Slawinska, F.T. Cerasoli, H. Wang, S. Postorino, A.R. Supka, S. Curtarolo, M. Fornari, and M. Buongiorno Nardelli, Giant Spin Hall Effect in Two-Dimensional Monochalcogenides, 2D Mater. 6, 025012 (2019). [doi=10.1088/2053-1583/ab0146] [pdf] [bibtex]
148. T.J. Harrington, J. Gild, P. Sarker, C. Toher, C.M. Rost, O. Dippo, C. McElfresh, K. Kaufmann, E. Marin, L. Borowski, J. Luo, S. Curtarolo, D.W. Brenner, and K.S. Vecchio, Phase stability and mechanical properties of novel high entropy transition metal carbides, Acta Mater. 166, 271-280 (2019). [doi=10.1016/j.actamat.2018.12.054] [pdf] [bibtex]
147. M.S.S. Gusmao, P. Gopal, I. Siloi, S. Curtarolo, M. Fornari, and M. Buongiorno Nardelli, Mechanical Properties of Chemically Modified Clay, Scientific Reports 9, 13698 (2019). [doi=10.1038/s41598-019-49972-7] [pdf] [bibtex]
146. P. Nath, D. Usanmaz, D. Hicks, C. Oses, M. Fornari, M. Buongiorno Nardelli, C. Toher, and S. Curtarolo, AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids, Phys. Rev. Materials 3, 073801 (2019). [doi=10.1103/PhysRevMaterials.3.073801] [pdf] [bibtex]
145. D. Hicks, M.J. Mehl, E. Gossett, C. Toher, O. Levy, R.M. Hanson, G.L.W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161(Supplement), S1-S1011 (2019). [doi=10.1016/j.commatsci.2018.10.043] [pdf] [bibtex]
141. K. Alberi, M. Buongiorno Nardelli, A. Zakutayev, L. Mitas, S. Curtarolo, A. Jain, M. Fornari, N. Marzari, I. Takeuchi, M. Green, M. Kanatzidis, M. Toney, S. Butenko, B. Meredig, S. Lany, U. Kattner, A. Davydov, E. Toberer, V. Stevanovic, A. Walsh, N.G. Park, A. Aspuru-Guzik, D.P. Tabor, J. Nelson, J. Murphy, A. Setlur, J. Gregoire, H. Li, R. Xiao, A. Ludwig, L. Martin, A. Rappe, S.-H. Wei, and J. Perkins, The 2019 materials by design roadmap, Journal of Physics D: Applied Physics 52, 013001 (2019). [doi=10.1088/1361-6463/aad926] [pdf] [bibtex]
Chapter. C. Toher, C. Oses, and S. Curtarolo, Automated computation of materials properties, In O. Isayev, A. Tropsha, S. Curtarolo (eds) Materials Informatics: Methods, Tools, and Applications. Wiley-VCH; 1 edition, pp. 181-222 (October 21, 2019). [pdf]
2018
151. P. Avery, C. Toher, S. Curtarolo, and E. Zurek, XtalOpt Version r12: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction, Comp. Phys. Comm. 237, 274-275 (2018). [doi=10.1016/j.cpc.2018.11.016] [pdf] [bibtex]
144. C. Oses, E. Gossett, D. Hicks, F. Rose, M.J. Mehl, E. Perim, I. Takeuchi, S. Sanvito, M. Scheffler, Y. Lederer, O. Levy, C. Toher, and S. Curtarolo, AFLOW-CHULL: Cloud-oriented platform for autonomous phase stability analysis, J. Chem. Inf. Model. 58(12), 2477-2490 (2018). [doi=10.1021/acs.jcim.8b00393] [pdf] [bibtex]
143. F. Legrain, A. van Roekeghem, S. Curtarolo, J. Carrete, G.K.H. Madsen, and N. Mingo, Vibrational properties of metastable polymorph structures by machine learning, J. Chem. Inf. Model. 58(12), 2460-2466 (2018). [doi=10.1021/acs.jcim.8b00279] [pdf] [bibtex]
142. C. Oses, C. Toher, and S. Curtarolo, Data-driven design of inorganic materials with the Automatic Flow Framework for Materials Discovery, MRS Bull. 43(9), 670-675, September (2018). [doi=10.1557/mrs.2018.207] [pdf] [bibtex]
140. P. Sarker, T.J. Harrington, C. Toher, C. Oses, M. Samiee, J.-P. Maria, D.W. Brenner, K.S. Vecchio, and S. Curtarolo, High-entropy high-hardness metal carbides discovered by entropy descriptors, Nature Communications 9, 4980 (2018). [doi=10.1038/s41467-018-07160-7] [pdf] [bibtex]
139. Y. Lederer, C. Toher, K.S. Vecchio, and S. Curtarolo, The search for high entropy alloys: a high-throughput ab-initio approach, Acta Mater. 159, 364-383 (2018). [doi=10.1016/j.actamat.2018.07.042] [pdf] [bibtex]
138. R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, and L.M. Ghiringhelli, SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates, Phys. Rev. Materials 2, 083802 (2018). [doi=10.1103/PhysRevMaterials.2.083802] [pdf] [bibtex]
137. V. Stanev, C. Oses, A.G. Kusne, E. Rodriguez, J. Paglione, S. Curtarolo, and I. Takeuchi, Machine learning modeling of superconducting critical temperature, npj Comput. Mater. 4, 29 (2018). [doi=10.1038/s41524-018-0085-8] [pdf] [bibtex]
136. E. Gossett, C. Toher, C. Oses, O. Isayev, F. Legrain, F. Rose, E. Zurek, J. Carrete, N. Mingo, A. Tropsha, and S. Curtarolo, AFLOW-ML: A RESTful API for machine-learning predictions of materials properties, Comp. Mat. Sci. 152, 134-145 (2018). [doi=10.1016/j.commatsci.2018.03.075] [pdf] [bibtex] Note.Comp. Mat. Sci. ``Editor's Choice".
135. D. Hicks, C. Oses, R.H. Taylor, E. Gossett, G. Gomez, C. Toher, M.J. Mehl, O. Levy, and S. Curtarolo, AFLOW-SYM: Platform for the complete, automatic and self-consistent symmetry analysis of crystals, Acta Cryst. A. 74, 184-203 (2018). [doi=10.1107/S2053273318003066] [pdf] [bibtex]
134. D. Usanmaz, P. Nath, J.J. Plata, C. Toher, R. Friedrich, M. Fornari, M. Buongiorno Nardelli, and S. Curtarolo, Spinodal superlattices of topological insulators, Chem. Mater. 30, 2331-2340 (2018). [doi=10.1021/acs.chemmater.7b05299] [pdf] [bibtex]
133. M. Buongiorno Nardelli, F.T. Cerasoli, M. Costa, S. Curtarolo, R. De Gennaro, M. Fornari, L. Liyanage, A.R. Supka, and H. Wang, PAOFLOW: A utility to construct and operate on ab initio Hamiltonians from the projections of electronic wavefunctions on atomic orbital bases, including characterization of topological materials, Comp. Mat. Sci. 143, 462-472 (2018). [doi=10.1016/j.commatsci.2017.11.034] [pdf] [bibtex]
130. A. Hever, O. Levy, C. Oses, S. Curtarolo, and A. Natan, The Structure and Composition Statistics of 6A Binary and Ternary Crystalline Materials, Inorg. Chem. 57, 653 (2018). [doi=10.1021/acs.inorgchem.7b02462] [pdf] [bibtex]
Chapter. S. Sanvito, M. Zic, J. Nelson, T. Archer, C. Oses, and S. Curtarolo, Machine Learning and High-Throughput Approaches to Magnetism, In: Andreoni W., Yip S. (eds) Handbook of Materials Modeling. pp. 1-23, Springer, Cham (2018). [doi=10.1007/978-3-319-50257-1_108-1] [pdf]
Chapter. C. Toher, C. Oses, D. Hicks, E. Gossett, F. Rose, P. Nath, D. Usanmaz, D.C. Ford, E. Perim, C.E. Calderon, J.J. Plata, Y. Lederer, M. Jahnátek, W. Setyawan, S. Wang, J. Xue, K. Rasch, R.V. Chepulskii, R.H. Taylor, G. Gomez, H. Shi, A.R. Supka, R. Al Rahal Al Orabi, P. Gopal, F.T. Cerasoli, L. Liyanage, H. Wang, I. Silo, L.A. Agapito, C. Nyshadham, G.L.W. Hart, J. Carrete, F. Legrain, N. Mingo, E. Zurek, O. Isayev, A. Tropsha, S. Sanvito, R.M. Hanson, I. Takeuchi, M.J. Mehl, A.N. Kolmogorov, K. Yang, P. D'Amico, A. Calzolari, M. Costa, R. De Gennaro, M. Buongiorno Nardelli, M. Fornari, O. Levy, and S. Curtarolo, The AFLOW Fleet for Materials Discovery, In: Andreoni W., Yip S. (eds) Handbook of Materials Modeling. pp. 1-28 Springer, Cham (2018). [doi=10.1007/978-3-319-42913-7_63-1] [pdf]
Chapter. S. Hosseinian, D.B.M.M. Fontes, S. Butenko, M. Buongiorno Nardelli, M. Fornari, and S. Curtarolo, The Maximum EdgeWeight Clique Problem: Formulations and Solution Approaches, The Maximum Edge Weight Clique Problem: Formulations and Solution Approaches. In: Butenko S., Pardalos P., Shylo V. (eds) Optimization Methods and Applications. Springer Optimization and Its Applications, vol 130. Springer, Cham (2017). [doi=10.1007/978-3-319-68640-0_10] [pdf]
2017
132. P. Gopal, R. De Gennaro, M.S. Gusmao, R. Al Rahal Al Orabi, H. Wang, S. Curtarolo, M. Fornari, and M. Buongiorno Nardelli, Improved electronic structure and magnetic exchange interactions in transition metal oxides, J. Phys.: Condens. Matter 29, 444002 (2017). [doi=10.1088/1361-648X/aa8643] [pdf] [bibtex]
131. S. Lee, H. Wang, P. Gopal, J. Shin, I.H.M. Jaim, X. Zhang, S.-Y. Jeong, D. Usanmaz, S. Curtarolo, M. Fornari, M. Buongiorno Nardelli, and I. Takeuchi, Systematic band-gap tuning of BaSnO3 via chemical substitutions: the role of clustering in mixed-valence perovskites, Chem. Mater. 29(21), 9378-9385 (2017). [doi=10.1021/acs.chemmater.7b03381] [pdf] [bibtex]
129. F. Legrain, J. Carrete, A. van Roekeghem, S. Curtarolo, and N. Mingo, How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids, Chem. Mater. 29(15), 6220-6227 (2017). [doi=10.1021/acs.chemmater.7b00789] [pdf] [bibtex]
128. F. Rose, C. Toher, E. Gossett, C. Oses, M. Buongiorno Nardelli, M. Fornari, and S. Curtarolo, AFLUX: The LUX materials search API for the AFLOW data repositories, Comp. Mat. Sci. 137, 362-370 (2017). [doi=10.1016/j.commatsci.2017.04.036] [pdf] [bibtex] Note.Comp. Mat. Sci. ``Editor's Choice".
127. A.R. Supka, T.E. Lyons, L. Liyanage, P. D'Amico, R. Al Rahal Al Orabi, S. Mahatara, P. Gopal, C. Toher, D. Ceresoli, A. Calzolari, S. Curtarolo, M. Buongiorno Nardelli, and M. Fornari, AFLOWπ: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians, Comp. Mat. Sci. 136, 76-84 (2017). [doi=10.1016/j.commatsci.2017.03.055] [pdf] [bibtex] Note.Comp. Mat. Sci. ``Editor's Choice".
126. S. Barzilai, C. Toher, S. Curtarolo, and O. Levy, The molybdenum-titanium phase diagram evaluated from ab-initio calculations, Phys. Rev. Materials 1, 023604 (2017). [doi=10.1103/PhysRevMaterials.1.023604] [pdf] [bibtex] Note.Phys. Rev. Materials ``Editor Suggestion".
125. J.J. Plata, P. Nath, D. Usanmaz, J. Carrete, C. Toher, M. de Jong, M.D. Asta, M. Fornari, M. Buongiorno Nardelli, and S. Curtarolo, An efficient and accurate framework for calculating lattice thermal conductivity of solids: AAPL - AFLOW Anharmonic Automatic Phonon Library, npj Comput. Mater. 3, 45 (2017). [doi=10.1038/s41524-017-0046-7] [pdf] [bibtex]
124. O. Isayev, C. Oses, C. Toher, E. Gossett, S. Curtarolo, and A. Tropsha, Universal fragment descriptors for predicting properties of inorganic crystals, Nature Communications 8, 15679 (2017). [doi=10.1038/ncomms15679] [pdf] [bibtex]
121. M.J. Mehl, D. Hicks, C. Toher, O. Levy, R.M. Hanson, G.L.W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136(Supplement), S1-S828 (2017). [doi=10.1016/j.commatsci.2017.01.017] [pdf] [bibtex]
119. P. Nath, J.J. Plata, D. Usanmaz, M. Fornari, M. Buongiorno Nardelli, C. Toher, and S. Curtarolo, High Throughput combinatorial method for fast and robust prediction of lattice thermal conductivity, Scripta Mater. 129, 88-93 (2017). [doi=10.1016/j.scriptamat.2016.09.034] [pdf] [bibtex]
117. S. Barzilai, C. Toher, S. Curtarolo, and O. Levy, The effect of lattice stability determination on the computational phase diagrams of intermetallic alloys, Journal of Alloys and Compounds 728, 314-321 (2017). [doi=10.1016/j.jallcom.2017.08.263] [pdf] [bibtex]
115. C. Toher, C. Oses, J.J. Plata, D. Hicks, F. Rose, O. Levy, M. de Jong, M.D. Asta, M. Fornari, M. Buongiorno Nardelli, and S. Curtarolo, Combining the AFLOW GIBBS and Elastic Libraries for efficiently and robustly screening thermo-mechanical properties of solids, Phys. Rev. Materials 1, 015401 (2017). [doi=10.1103/PhysRevMaterials.1.015401] [pdf] [suppl] [bibtex]
113. C. Nyshadham, C. Oses, J. Hansen, I. Takeuchi, S. Curtarolo, and G.L.W. Hart, A high-throughput search for new ternary superalloys, Acta Mater. 122, 438-447 (2017). [doi=10.1016/j.actamat.2016.09.017] [pdf] [suppl] [bibtex]
109. S. Sanvito, C. Oses, J. Xue, A. Tiwari, M. Zic, T. Archer, P. Tozman, M. Venkatesan, J.M.D. Coey, and S. Curtarolo, Accelerated discovery of new magnets in the Heusler alloy family, Science Adv. 3(4), e1602241 (2017). [doi=10.1126/sciadv.1602241] [pdf] [suppl] [bibtex]
2016
123. D. Lee, B. Zhao, E. Perim, H. Zhao, P. Gong, Y. Gao, Y. Liu, C. Toher, S. Curtarolo, J. Schroers, and J.J. Vlassak, Crystallization behavior upon heating and cooling in Cu50Zr50 metallic glass thin films, Acta Mater. 121, 68-77 (2016). [doi=10.1016/j.actamat.2016.08.076] [pdf] [bibtex]
122. Zs. Rak, C. Rost, M. Lim, P. Sarker, C. Toher, S. Curtarolo, P.E. Hopkins, J.-P. Maria, and D.W. Brenner, Charge Compensation and Electrostatic Transferability in Three High-Entropy Oxides: Results from Density Functional Theory Calculations, J. Appl. Phys. 120, 095105 (2016). [doi=10.1063/1.4962135] [pdf] [bibtex]
120. A. van Roekeghem, J. Carrete, C. Oses, S. Curtarolo, and N. Mingo, High-Throughput Computation of Thermal Conductivity of High-Temperature Solid Phases: The Case of Oxide and Fluoride Perovskites, Phys. Rev. X 6, 041061 (2016). [doi=10.1103/PhysRevX.6.041061] [pdf] [suppl] [bibtex]
118. G. Li, D. Zhang, Q. Qiao, Y. Yu, D. Peterson, A. Zafar, R. Kumar, S. Curtarolo, F. Hunte, S. Shannon, Y. Zhu, W. Yang, and L. Cao, All The Catalytic Active Sites of MoS2 for Hydrogen Evolution, J. Am. Chem. Soc. 138, 16632 (2016). [doi=10.1021/jacs.6b05940] [pdf] [bibtex]
116. P. D'Amico, L.A. Agapito, A. Catellani, A. Ruini, S. Curtarolo, M. Fornari, M. Buongiorno Nardelli, and A. Calzolari, Accurate ab initio tight-binding Hamiltonians: Effective tools for electronic transport and optical spectroscopy from first principless, Phys. Rev. B 94, 165166 (2016). [doi=10.1103/PhysRevB.94.165166] [pdf] [bibtex]
114. P. Nath, J.J. Plata, D. Usanmaz, R. Al Rahal Al Orabi, M. Fornari, M. Buongiorno Nardelli, C. Toher, and S. Curtarolo, High-Throughput Prediction of Finite-Temperature Properties using the Quasi-Harmonic Approximation, Comp. Mat. Sci. 125, 82-91 (2016). [doi=10.1016/j.commatsci.2016.07.043] [pdf] [bibtex] Note.Comp. Mat. Sci. ``Editor's Choice".
112. E. Perim, D. Lee, Y. Liu, C. Toher, P. Gong, Y. Li, W.N. Simmons, O. Levy, J.J. Vlassak, J. Schroers, and S. Curtarolo, Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases, Nature Communications 7, 12315 (2016). [doi=10.1038/ncomms12315] [pdf] [suppl] [bibtex]
111. L.A. Agapito, M. Fornari, D. Ceresoli, A. Ferretti, S. Curtarolo, and M. Buongiorno Nardelli, Accurate Tight-Binding Hamiltonians for 2D and Layered Materials, Phys. Rev. B 93, 125137 (2016). [doi=10.1103/PhysRevB.93.125137] [pdf] [bibtex]
110. K. Yang, C. Oses, and S. Curtarolo, Modeling off-stoichiometry materials with a high-throughput ab-initio approach, Chem. Mater. 28(18), 6484-6492 (2016). [doi=10.1021/acs.chemmater.6b01449] [pdf] [suppl] [bibtex]
108. L.A. Agapito, S. Ismail-Beigi, S. Curtarolo, M. Fornari, and M. Buongiorno Nardelli, Accurate tight-binding Hamiltonian matrices from ab Initio calculations: Minimal basis sets, Phys. Rev. B 93, 035104 (2016). [doi=10.1103/PhysRevB.93.035104] [pdf] [bibtex]
107. D. Usanmaz, P. Nath, J.J. Plata, G.L.W. Hart, I. Takeuchi, M. Buongiorno Nardelli, M. Fornari, and S. Curtarolo, First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides, Phys. Chem. Chem. Phys. 18, 5005-5011 (2016). [doi=10.1039/C5CP06891F] [pdf] [bibtex]
106. S. Barzilai, C. Toher, S. Curtarolo, and O. Levy, Evaluation of the Tantalum-Titanium phase diagram from ab-initio calculations, Acta Mater. 120, 255-263 (2016). [doi=10.1016/j.actamat.2016.08.053] [pdf] [bibtex]
102. S. J. Pandey, G. Joshi, S. Wang, S. Curtarolo, and R.M. Gaumé, Modeling the Thermoelectric Properties of Ti5O9 Magnéli phase ceramics, Journal of Electronic Materials 45, 5526-5532 (2016). [doi=10.1007/s11664-016-4762-4] [pdf] [bibtex]
101. C. W. Rosenbrock, W. S. Morgan, G.L.W. Hart, S. Curtarolo, and R. W. Forcade, Numerical Algorithm for Pólya Enumeration Theorem, Journal of Experimental Algorithmics (JEA) 21(1), 1.11 (2016). [doi=10.1145/2955094] [pdf] [bibtex]
2015
105. Y. Tang, Z.M. Gibbs, L.A. Agapito, G. Li, H.-S. Kim, M. Buongiorno Nardelli, S. Curtarolo, and G.J. Snyder, Convergence of Multivalley Bands as Electronic Origin of High Thermoelectric Performance in CoSb3 Skutterudites, Nature Materials 14, 1223-1228 (2015). [doi=10.1038/nmat4430] [pdf] [suppl] [bibtex]
104. C.E. Calderon, J.J. Plata, C. Toher, C. Oses, O. Levy, M. Fornari, A. Natan, M.J. Mehl, G.L.W. Hart, M. Buongiorno Nardelli, and S. Curtarolo, The AFLOW Standard for High-Throughput Materials Science Calculations, Comp. Mat. Sci. 108(Part A), 233-238 (2015). [doi=10.1016/j.commatsci.2015.07.019] [pdf] [suppl] [bibtex] Note.Comp. Mat. Sci. ``Editor's Choice".
103. P. Gopal, M. Fornari, S. Curtarolo, L.A. Agapito, L. Liyanage, and M. Buongiorno Nardelli, Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: a validation of the ACBN0 functional, Phys. Rev. B 91, 245202 (2015). [doi=10.1103/PhysRevB.91.245202] [pdf] [suppl] [bibtex]
100. M. de Jong, W. Chen, T. Angsten, A. Jain, R. Notestine, A. Gamst, M. Sluiter, C. K. Ande, S. van der Zwaag, J.J. Plata, C. Toher, S. Curtarolo, G. Ceder, K.A. Persson, and M.D. Asta, Charting the Complete Elastic properties of Inorganic Crystalline Compounds, Sci. Data 2, 150009 (2015). [doi=10.1038/sdata.2015.9] [pdf] [bibtex]
99. C. M. Rost, E. Sachet, T. Borman, A. Moballegh, E. C. Dickey, D. Hou, J. L. Jones, S. Curtarolo, and J.-P. Maria, Entropy Stabilized Oxides, Nature Communications 6, 8485 (2015). [doi=10.1038/ncomms9485] [pdf] [suppl] [bibtex]
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. L. Sharma, J. Ihlefeld, S. Franzen, and J.-P. Maria, Dysprosium-doped cadmium oxide as a gateway material for mid-infrared plasmonics, Nature Materials 14, 414-420 (2015). [doi=10.1038/nmat4203] [pdf] [suppl] [bibtex]
94. O. Isayev, D. Fourches, E. N. Muratov, C. Oses, K. Rasch, A. Tropsha, and S. Curtarolo, Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints, Chem. Mater. 27(3), 735-743 (2015). [doi=10.1021/cm503507h] [pdf] [bibtex] Note.Amer. Chem. Soc. ``Editors' Choice''.
93. L.A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, Reformulation of DFT+U as a pseudo-hybrid Hubbard density functional for accelerated materials discovery, Phys. Rev. X 5, 011006 (2015). [doi=10.1103/PhysRevX.5.011006] [pdf] [bibtex]
90. M.J. Mehl, D. Finkenstadt, C. Dane, G.L.W. Hart, and S. Curtarolo, Finding the stable structures of N1-xWx with an ab initio high-throughput approach, Phys. Rev. B 91, 184110 (2015). [doi=10.1103/PhysRevB.91.184110] [pdf] [suppl] [bibtex]
2014
98. J. Yong, Y. Jiang, D. Usanmaz, S. Curtarolo, X. Zhang, L. Li, X. Pan, J. Shin, I. Takeuchi, and R.L. Greene, Robust topological surface state in Kondo insulator SmB6 thin films, Appl. Phys. Lett. 105, 222403 (2014). [doi=10.1063/1.4902865] [pdf] [bibtex]
96. C. Toher, J.J. Plata, O. Levy, M. de Jong, M.D. Asta, M. Buongiorno Nardelli, and S. Curtarolo, High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model, Phys. Rev. B 90, 174107 (2014). [doi=10.1103/PhysRevB.90.174107] [pdf] [bibtex]
95. J. Carrete, N. Mingo, and S. Curtarolo, Low thermal conductivity and triaxial phononic anisotropy of SnSe, Appl. Phys. Lett. 105, 101907 (2014). [doi=10.1063/1.4895770] [pdf] [bibtex]
92. R.H. Taylor, F. Rose, C. Toher, O. Levy, K. Yang, M. Buongiorno Nardelli, and S. Curtarolo, A RESTful API for exchanging materials data in the AFLOWLIB.org consortium, Comp. Mat. Sci. 93, 178-192 (2014). [doi=10.1016/j.commatsci.2014.05.014] [pdf] [bibtex]
91. A. Hirsch, I. Azuri, L. Addadi, S. Weiner, K. Yang, S. Curtarolo, and L. Kronik, Infrared Absorption Spectrum of Brushite from First Principles, Chem. Mater. 26(9), 2934-2942 (2014). [doi=10.1021/cm500650t] [pdf] [bibtex]
89. 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). [doi=10.1088/0953-8984/26/11/115701] [pdf] [bibtex]
88. J. Petucci, M. Karimi, Y.-T. Huang, S. Curtarolo, and R.D. Diehl, Ordering and growth of rare gas films (Xe, Kr, Ar, and Ne) on the ten-fold quasicrystalline approximant Al13Co4(100) surface, J. Phys.: Condens. Matter 26, 095003 (2014). [doi=10.1088/0953-8984/26/9/095003] [pdf] [bibtex]
85. J. Carrete, N. Mingo, S. Wang, and S. Curtarolo, Nanograined half-Heusler semiconductors as advanced thermoelectrics: an ab-initio high-throughput statistical study, Adv. Funct. Mater. 24(47), 7427-7432 (2014). [doi=10.1002/adfm.201401201] [pdf] [bibtex]
84. 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). [doi=10.1103/PhysRevX.4.011019] [pdf] [suppl] [bibtex]
2013
87. 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). [doi=10.1103/PhysRevX.3.041035] [pdf] [bibtex] Note. Viewpoint: M. Fornari, Computational Materials Discovery Goes Platinum, Physics 6, 140 (2013). [pdf] [doi]
86. 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). [doi=10.1103/PhysRevB.88.165127] [pdf] [bibtex]
83. 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). [doi=10.1016/j.radmeas.2013.04.017] [pdf] [bibtex]
82. 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). [doi=10.1021/nn304064u] [pdf] [suppl] [bibtex]
81. 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). [doi=10.1038/nmat3568] [pdf] [bibtex] Note. Editorial:Fuelling discovery by sharing, Nature Materials 12(3), 173 (2013). [pdf] [doi]
79. 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. [doi=10.1109/TNS.2012.2234136] [pdf] [bibtex]
78. 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). [doi=10.1063/1.4773563] [pdf] [bibtex]
2012
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. Kalinin, 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). [doi=10.1111/jace.12033] [pdf] [bibtex]
77. 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). [doi=10.1038/nmat3332] [pdf] [suppl] [bibtex]
76. 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 Mater. 60(20), 7258-7264 (2012). [doi=10.1016/j.actamat.2012.09.045] [pdf] [bibtex]
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, AFLOWLIB.ORG: a distributed materials properties repository from high-throughput ab initio calculations, Comp. Mat. Sci. 58, 227-235 (2012). [doi=10.1016/j.commatsci.2012.02.002] [pdf] [bibtex]
74. 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). [doi=10.1103/PhysRevLett.108.215503] [pdf] [suppl] [bibtex]
73. 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. 59(5), 2052-2056 (2012). [doi=10.1109/TNS.2012.2186317] [pdf] [bibtex]
71. 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). [doi=10.1103/PhysRevB.85.054203] [pdf] [bibtex]
70. 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 (BR) 85(1), 012201 (2012). [doi=10.1103/PhysRevB.85.012201] [pdf] [bibtex]
65. S. Curtarolo, W. Setyawan, G.L.W. Hart, M. Jahnátek, R.V. Chepulskii, R.H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M.J. 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). [doi=10.1016/j.commatsci.2012.02.005] [pdf] [bibtex]
2011
72. S. Curtarolo, W. Setyawan, and R.D. Diehl, Gas-Surface Interactions on Quasicrystals, Isr. J. Chem. 51(11-12), 1304-1313 (2011). [doi=10.1002/ijch.201100129] [pdf] [bibtex]
69. 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). [doi=10.1103/PhysRevB.84.115454] [pdf] [bibtex]
68. S. Wang, Z. Wang, W. Setyawan, N. Mingo, and S. Curtarolo, Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations, Phys. Rev. X 1, 021012 (2011). [doi=10.1103/PhysRevX.1.021012] [pdf] [suppl] [bibtex] Note. Research Highlights: F. Pulizzi, Thermopowerful guidelines, Nature Materials 11(1), 8 (2012). [pdf] [doi]
67. M. Jahnátek, 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). [doi=10.1103/PhysRevB.84.214110] [pdf] [bibtex]
66. 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). [doi=10.1063/1.3671992] [pdf] [bibtex]
64. 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). [doi=10.1021/co200012w] [pdf] [suppl] [bibtex]
63. O. Levy, M. Jahnátek, 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). [doi=10.1021/ja1091672] [pdf] [bibtex]
61. R.V. Chepulskii and S. Curtarolo, Ab Initio Insights on the Shapes of Platinum Nanocatalysts, ACS Nano 5(1), 247-254 (2011). [doi=10.1021/nn102570c] [pdf] [bibtex]
60. K. M. Poduska, L. Regev, E. Boaretto, L. Addadi, S. Weiner, L. Kronik, and S. Curtarolo, Structure-property relations in calcites with different origins: decoupling local disorder and optical effects in infrared spectra, Advanced Materials 23(4), 550-554 (2011). [doi=10.1002/adma.201003890] [pdf] [bibtex]
59. M.J. Mehl, G.L.W. Hart, and S. Curtarolo, Density Functional Study of the L10-αIrV Transition in IrV and RhV, Journal of Alloys and Compounds 509, 560-567 (2011). [doi=10.1016/j.jallcom.2010.08.102] [pdf] [bibtex]
54. R.H. Taylor, S. Curtarolo, and G.L.W. Hart, Guiding the experimental discovery of magnesium alloys, Phys. Rev. B 84, 084101 (2011). [doi=10.1103/PhysRevB.84.084101] [pdf] [bibtex]
2010
62. R.V. Chepulskii and S. Curtarolo, First principles study of Ag, Au and Cu Surface Segregation in FePt-L10, Appl. Phys. Lett. 97, 221908 (2010). [doi=10.1063/1.3522652] [pdf] [bibtex]
58. W. Setyawan and S. Curtarolo, High-throughput electronic band structure calculations: challenges and tools, Comp. Mat. Sci. 49, 299-312 (2010). [doi=10.1016/j.commatsci.2010.05.010] [pdf] [bibtex] Note: Most downloaded article of Comp. Mat. Sci. for the period October 2013 - March 2014 (April 2014).
57. O. Levy, G.L.W. Hart, and S. Curtarolo, Structure maps for hcp metals from first principles calculations, Phys. Rev. B 81, 174106 (2010). [doi=10.1103/PhysRevB.81.174106] [pdf] [bibtex] Note.Phys. Rev. B ``Editors' Suggestion".
56. 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). [doi=10.1021/ja101890k] [pdf] [bibtex]
55. R.H. Taylor, S. Curtarolo, and G.L.W. Hart, Ordered Magnesium-Lithium Alloys: First-Principles Predictions, Phys. Rev. B 81, 024112 (2010). [doi=10.1103/PhysRevB.81.024112] [pdf] [bibtex]
53. 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). [doi=10.1021/ja908879y] [pdf] [bibtex]
52. F. Cervantes-Sodi, T.P. McNicholas, J.G. Simmons Jr., J. Liu, G. Csány, A.C. Ferrari, and S. Curtarolo, Viscous State Effect on the Activity of Fe Nanocatalysts, ACS Nano 4(11), 6950-6956 (2010). [doi=10.1021/nn101883s] [pdf] [bibtex]
51. O. Levy, G.L.W. Hart, and S. Curtarolo, Hafnium binary alloys from experiments and first principles, Acta Mater. 58, 2887-2897 (2010). [doi=10.1016/j.actamat.2010.01.017] [pdf] [bibtex]
50. 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). [doi=10.1016/j.scriptamat.2009.10.019] [pdf] [bibtex]
49. 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). [doi=10.1021/ja9105623] [pdf] [bibtex]
42. 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, Physics Procedia 6(Proc. 21st Workshop on Computer Simulation Studies in Condensed Matter Physics (CSP2008), Eds. D.P. Landau, S.P. Lewis and H.-B. Schuttler), 16-26 (2010). [doi=10.1016/j.phpro.2010.09.023] [pdf] [bibtex]
2009
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, Surface geometry of C60 on Ag(111), Phys. Rev. Lett. 103, 056101 (2009). [doi=10.1103/PhysRevLett.103.056101] [pdf] [suppl] [bibtex] Note.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]
47. R.V. Chepulskii and S. Curtarolo, Calculation of solubility in titanium alloys from first-principles, Acta Mater. 57, 5314 (2009). [doi=10.1016/j.actamat.2009.07.037] [pdf] [bibtex]
46. 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). [doi=10.1109/TNS.2009.2027019] [pdf] [bibtex]
45. S.-H. Ke, W. Yang, S. Curtarolo, and H. U. Baranger, Thermopower of molecular junctions, Nanoletters 9, 1011 (2009). [doi=10.1021/nl8031229] [pdf] [bibtex]
44. W. Setyawan, R.D. Diehl, and S. Curtarolo, Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces, Phys. Rev. Lett. 102, 055501 (2009). [doi=10.1103/PhysRevLett.102.055501] [pdf] [suppl] [bibtex]
41. R.V. Chepulskii and S. Curtarolo, First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys, Phys. Rev. B 79, 134203 (2009). [doi=10.1103/PhysRevB.79.134203] [pdf] [bibtex] Note.Phys. Rev. B ``Editors' Suggestion".
40. K. Bolton, F. Ding, A. Börjesson, W. Zhu, H. Duan, A. Rosén, A.R. Harutyunyan, and S. Curtarolo, Computational studies of catalytic particles for carbon nanotube growth, J. Comput. Theor. Nanosci. 6, 1-15 (2009). [doi=10.1166/jctn.2009.1001] [bibtex]
2008
43. R.D. Diehl, W. Setyawan, and S. Curtarolo, Gas Adsorption on Quasicrystalline Surfaces, J. Phys.: Condens. Matter 20, 314007 (2008). [doi=10.1088/0953-8984/20/31/314007] [pdf] [bibtex]
39. S. Curtarolo, N. Awasthi, W. Setyawan, A. Jiang, K. Bolton, T. Tokune, and A.R. Harutyunyan, Influence of Mo on the Fe:Mo:C nano-catalyst thermodynamics for single-walled carbon nanotube growth, Phys. Rev. B, 78, 054105 (2008). [doi=10.1103/PhysRevB.78.054105] [pdf] [bibtex]
38. A. Börjesson, S. Curtarolo, A.R. Harutyunyan, and K. Bolton, Computational study of the thermal behavior of iron clusters on a porous substrate, Phys. Rev. B 77, 115450 (2008). [doi=10.1103/PhysRevB.77.115450] [pdf] [bibtex]
37. A.N. Kolmogorov, M. Calandra, and S. Curtarolo, Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors, Phys. Rev. B 78, 094520 (2008). [doi=10.1103/PhysRevB.78.094520] [pdf] [bibtex]
36. A.R. Harutyunyan, N. Awasthi, A. Jiang, W. Setyawan, E. Mora, T. Tokune, K. Bolton, and S. Curtarolo, Reduced carbon solubility in Fe nano-clusters and implications for the growth of single-walled carbon nanotubes, Phys. Rev. Lett. 100, 195502 (2008). [doi=10.1103/PhysRevLett.100.195502] [pdf] [bibtex]
35. H. Duan, A. Rosén, A.R. Harutyunyan, S. Curtarolo, and K. Bolton, Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth, J. Nanosci. Nanotechnol. 8, 6170-6177 (2008). [doi=10.1166/jnn.2008.SW12] [pdf] [bibtex]
2007
34. A. Jiang, N. Awasthi, A.N. Kolmogorov, W. Setyawan, A. Börjesson, K. Bolton, A.R. Harutyunyan, and S. Curtarolo, Theoretical study of thermal behavior of free and alumina-supported Fe-C nanoparticles, Phys. Rev. B 75, 205426 (2007). [doi=10.1103/PhysRevB.75.205426] [pdf] [bibtex]
33. M. Calandra, A.N. Kolmogorov, and S. Curtarolo, Search for high Tc in layered structures: The case of LiB, Phys. Rev. B 75, 144506 (2007). [doi=10.1103/PhysRevB.75.144506] [pdf] [bibtex]
32. R.D. Diehl, W. Setyawan, N. Ferralis, R.A. Trasca, M.W. Cole, and S. Curtarolo, Ordering of rare gas films on a decagonal Al-Ni-Co quasicrystal, Phil. Mag. 87, 2973 (2007). [doi=10.1080/14786430701370843] [pdf] [bibtex]
31. H. Duan, F. Ding, A. Rosén, A.R. Harutyunyan, S. Curtarolo, and K. Bolton, Size dependent melting mechanisms of iron nanoclusters, Chemical Physics 333, 57-62 (2007). [doi=10.1016/j.chemphys.2007.01.005] [pdf] [bibtex]
30. H. Duan, F. Ding, A. Rosén, A.R. Harutyunyan, T. Tokune, S. Curtarolo, and K. Bolton, Initial growth of single-walled carbon nanotubes on supported iron clusters: a molecular dynamics study, Eur. Phys. J. D 43, 185 (2007). [doi=10.1140/epjd/e2007-00109-6] [pdf] [bibtex]
29. A.R. Harutyunyan, E. Mora, T. Tokune, K. Bolton, A. Rosén, A. Jiang, N. Awasthi, and S. Curtarolo, Hidden features of the catalyst nanoparticles favorable for single-walled carbon nanotube growth, Appl. Phys. Lett. 90, 163120 (2007). [doi=10.1063/1.2730730] [pdf] [suppl] [bibtex]
28. W. Setyawan, R.D. Diehl, N. Ferralis, M.W. Cole, and S. Curtarolo, Evolution of noble gases films on decagonal Al-Ni-Co quasicrystal surfaces, J. Phys.: Condens. Matter 19, 016007 (2007). [doi=10.1088/0953-8984/19/1/016007] [pdf] [bibtex] Note. This paper was selected in ``IOP Select'' based on one of more of the following criteria: 1) substantial advances or significant breakthroughs, 2) high degree of novelty, and 3) significant impact on future research.
2006
27. G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo, Data-mining driven quantum mechanics for the prediction of structure, MRS Bull. 31(12), 981-985, December (2006). [doi=10.1557/mrs2006.224] [pdf] [bibtex]
26. A.N. Kolmogorov and S. Curtarolo, Theoretical study of metal borides stability, Phys. Rev. B 74, 224507 (2006). [doi=10.1103/PhysRevB.74.224507] [pdf] [bibtex]
25. K. Pussi, N. Ferralis, M. Mihalkovic, M. Widom, S. Curtarolo, M. Gierer, C. J. Jenks, P. Canfield, I. R. Fisher, and R.D. Diehl, The use of periodic approximants in the dynamical low-energy electron diffraction study of the quasicrystalline 10-fold surface of decagonal Al-Ni-Co, Phys. Rev. B 73, 184203 (2006). [doi=10.1103/PhysRevB.73.184203] [pdf] [bibtex]
24. F. Ding, A. Rosén, S. Curtarolo, and K. Bolton, Modeling the Melting of Supported Clusters, Appl. Phys. Lett. 88(13), 133110 (2006). [doi=10.1063/1.2187950] [pdf] [bibtex]
23. W. Setyawan, N. Ferralis, R.D. Diehl, M.W. Cole, and S. Curtarolo, Xe films on a decagonal Al-Ni-Co quasicrystal surface, Phys. Rev. B 74, 125425 (2006). [doi=10.1103/PhysRevB.74.125425] [pdf] [bibtex]
22. R.D. Diehl, N. Ferralis, K. Pussi, M.W. Cole, W. Setyawan, and S. Curtarolo, The ordering of a Xe monolayer on a quasicrystal Al-Ni-Co surface, Phil. Mag. 86, 863-868 (2006). [doi=10.1080/14786430500227970] [pdf] [bibtex]
21. A.N. Kolmogorov and S. Curtarolo, Prediction of new crystal structure phases in metal borides: a lithium monoboride analog to MgB2, Phys. Rev. B (R) 73, 180501 (2006). [doi=10.1103/PhysRevB.73.180501] [pdf] [bibtex]
2005
20. S. Curtarolo, D. Morgan, and G. Ceder, Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys, Calphad 29, 163-211 (2005). [doi=10.1016/j.calphad.2005.01.002] [pdf] [bibtex] Awards: Best paper published in 2005 in Calphad, awarded in 2006. Most downloaded article of Calphad for the period October - December 2005.
19. S. Curtarolo, A.N. Kolmogorov, and F.H. Cocks, High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems, Calphad 29, 155-161 (2005). [doi=10.1016/j.calphad.2005.04.003] [pdf] [bibtex]
18. S. Curtarolo, W. Setyawan, N. Ferralis, R.D. Diehl, and M.W. Cole, Evolution of order in Xe films on a quasicrystal surface, Phys. Rev. Lett. 95, 136104 (2005). [doi=10.1103/PhysRevLett.95.136104] [pdf] [bibtex]
17. D. Morgan, G. Ceder, and S. Curtarolo, High-throughput and data mining with ab initio methods, Meas. Sci. Technol. 16(Invited article for Journal Measurement Science & Technology, Special Feature Combinatorial and High-Throughput Materials Research), 296-301 (2005). [doi=10.1088/0957-0233/16/1/039] [pdf] [bibtex]
2004
16. S. Curtarolo, M.W. Cole, and R.D. Diehl, Wetting behavior of Xe on Cs and Cs/graphite, Phys. Rev. B 70, 115403 (2004). [doi=10.1103/PhysRevB.70.115403] [pdf] [bibtex]
15. Y. Wang, S. Curtarolo, C. Jiang, R. Arróyave, T. Wang, G. Ceder, L.-Q. Chen, and Z.-K. Liu, Ab Initio lattice stability in comparison with CALPHAD lattice stability, Calphad 28, 79-90 (2004). [doi=10.1016/j.calphad.2004.05.002] [pdf] [bibtex]
2003
14. D. Morgan, G. Ceder, and S. Curtarolo, Data Mining Approach to Ab-Initio Prediction of Crystal Structure, MRS Proceedings 804(Symposium JJ9: Combinatorial and Artificial Intelligence Methods in Materials Science II), 305-310, JJ9.25, December (2003). [doi=10.1557/PROC-804-JJ9.25] [pdf] [bibtex]
13. S. Curtarolo, D. Morgan, K.A. Persson, J. Rodgers, and G. Ceder, Predicting Crystal Structures with Data Mining of Quantum Calculations, Phys. Rev. Lett. 91, 135503 (2003). [doi=10.1103/PhysRevLett.91.135503] [pdf] [bibtex]
2002
12. S. Curtarolo and G. Ceder, Dynamics of an Inhomogeneously Coarse Grained Multiscale System, Phys. Rev. Lett. 88, 255504 (2002). [doi=10.1103/PhysRevLett.88.255504] [pdf] [bibtex]
11. S. Curtarolo and G. Ceder, Dynamics and thermodynamics of a system with multiple length scales, MRS Proceedings 731(Symposium W - Modeling and Numerical Simulation of Materials Behavior and Evolution), W4.4 (2002). [doi=10.1557/PROC-731-W4.4] [pdf] [bibtex]
2001
10. F. Ancilotto, S. Curtarolo, F. Toigo, and M.W. Cole, Evidence concerning the drying behavior of Ne on Cs near saturated vapor pressure, Phys. Rev. Lett. 87, 206103 (2001). [doi=10.1103/PhysRevLett.87.206103] [pdf] [bibtex]
2000
9. G. Stan, M.J. Bojan, S. Curtarolo, S.M. Gatica, and M.W. Cole, Uptake of gases in bundles of carbon nanotubes, Phys. Rev. B 62, 2173 (2000). [doi=10.1103/PhysRevB.62.2173] [pdf] [bibtex]
8. S. Curtarolo, M.J. Bojan, G. Stan, M.W. Cole, and W.A. Steele, Computer simulation studies of wetting on heterogeneous surfaces, Proc. 2nd Pacific Basin Conference on Adsorption Science and Technology, May 2000, Brisbane, Queensland, Australia. [pdf] [arxiv]
7. S. Curtarolo, G. Stan, M.J. Bojan, M.W. Cole, and W.A. Steele, Threshold for wetting at the triple point, Phys. Rev. E 61, 1670-1675 (2000). [doi=10.1103/PhysRevE.61.1670] [pdf] [bibtex]
3. A.D. Capobianco, M. Midrio, C.G. Someda, and S. Curtarolo, Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves, Optical and Quantum Electronics 32(10), 1161-1173 (2000). [doi=10.1023/A:1007046731793] [pdf] [bibtex]
1999
6. G. Stan, S.M. Gatica, M. Boninsegni, S. Curtarolo, and M.W. Cole, Atoms in nanotubes: small dimension and variable dimensionality, Am. J. Phys. 67, 1170-1177 (1999). [doi=10.1119/1.19103] [pdf] [bibtex]
5. S. Curtarolo, G. Stan, M.W. Cole, M.J. Bojan, and W.A. Steele, Computer Simulation of Wetting Properties of Neon on Heterogeneous Surfaces, Phys. Rev. E 59, 4402-4407 (1999). [doi=10.1103/PhysRevE.59.4402] [pdf] [bibtex]
4. M.J. Bojan, G. Stan, S. Curtarolo, W.A. Steele, and M.W. Cole, Wetting transitions of Ne, Phys. Rev. E 59, 864-873 (1999). [doi=10.1103/PhysRevE.59.864] [pdf] [bibtex]
2. A.D. Capobianco, M. Midrio, C.G. Someda, and S. Curtarolo, Lossless Tapers, Gaussian Beams, Free-Space Modes: Standing Waves Versus Through-Flowing Waves, Proc. SPIE 3666, 199-206 (1999). [doi=10.1117/12.347921] [pdf] [bibtex]
1998
1. A.D. Capobianco, S. Corrias, S. Curtarolo, and C.G. Someda, Marcatili's Lossless Tapers and Bends: an Apparent Paradox and its Solution, Proc. JIEEEC '98, Amman - Jordan, April (1998). [pdf]
Center for Autonomous Materials Design - Curtarolo Group - Mechanical Engineering and Materials Science - Duke University, 144 Hudson Hall, Box 90300, Durham NC 27708
