Faculty Profiles

Stefano Curtarolo
Professor in the Department of Chemistry
301 Hudson Hall, Box 90300, Durham, NC 27708
(919) 660-5506



Ph.D., Massachusetts Institute of Technology 2003

M.S., Pennsylvania State University 1999

M.S., University of Padua (Italy) 1995

Avery, P, Toher, C, Curtarolo, S, and Zurek, E. "XTALOPT Version r12: An open-source evolutionary algorithm for crystal structure prediction(Accepted)." Computer Physics Communications 237 (April 1, 2019): 274-275. Full Text

Harrington, TJ, Gild, J, Sarker, P, Toher, C, Rost, CM, Dippo, OF, McElfresh, C, Kaufmann, K, Marin, E, Borowski, L, Hopkins, PE, Luo, J, Curtarolo, S, Brenner, DW, and Vecchio, KS. "Phase stability and mechanical properties of novel high entropy transition metal carbides." Acta Materialia 166 (March 1, 2019): 271-280. Full Text

Alberi, K, Nardelli, MB, Zakutayev, A, Mitas, L, Curtarolo, S, Jain, A, Fornari, M, Marzari, N, Takeuchi, I, Green, ML, Kanatzidis, M, Toney, MF, Butenko, S, Meredig, B, Lany, S, Kattner, U, Davydov, A, Toberer, ES, Stevanovic, V, Walsh, A, Park, NG, Aspuru-Guzik, A, Tabor, DP, Nelson, J, Murphy, J, Setlur, A, Gregoire, J, Li, H, Xiao, R, Ludwig, A, Martin, LW, Rappe, AM, Wei, SH, and Perkins, J. "The 2019 materials by design roadmap." Journal of Physics D: Applied Physics 52.1 (January 2, 2019). (Review) Full Text

Stanev, V, Oses, C, Kusne, AG, Rodriguez, E, Paglione, J, Curtarolo, S, and Takeuchi, I. "Machine learning modeling of superconducting critical temperature." Npj Computational Materials 4.1 (December 1, 2018). Full Text

Sarker, P, Harrington, T, Toher, C, Oses, C, Samiee, M, Maria, J-P, Brenner, DW, Vecchio, KS, and Curtarolo, S. "High-entropy high-hardness metal carbides discovered by entropy descriptors." Nature Communications 9.1 (November 26, 2018): 4980-null. Full Text

Legrain, F, van Roekeghem, A, Curtarolo, S, Carrete, J, Madsen, GKH, and Mingo, N. "Vibrational Properties of Metastable Polymorph Structures by Machine Learning." Journal of Chemical Information and Modeling (November 6, 2018). Full Text

Lederer, Y, Toher, C, Vecchio, KS, and Curtarolo, S. "The search for high entropy alloys: A high-throughput ab-initio approach." Acta Materialia 159 (October 15, 2018): 364-383. Full Text

Oses, C, Gossett, E, Hicks, D, Rose, F, Mehl, MJ, Perim, E, Takeuchi, I, Sanvito, S, Scheffler, M, Lederer, Y, Levy, O, Toher, C, and Curtarolo, S. "AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis." Journal of Chemical Information and Modeling (October 9, 2018). Full Text

Gossett, E, Toher, C, Oses, C, Isayev, O, Legrain, F, Rose, F, Zurek, E, Carrete, J, Mingo, N, Tropsha, A, and Curtarolo, S. "AFLOW-ML: A RESTful API for machine-learning predictions of materials properties." Computational Materials Science 152 (September 1, 2018): 134-145. Full Text

Oses, C, Toher, C, and Curtarolo, S. "Data-driven design of inorganic materials with the Automatic Flow Framework for Materials Discovery." Mrs Bulletin 43.9 (September 1, 2018): 670-675. Full Text


Hosseinian, S, Fontes, DBMM, Butenko, S, Nardelli, MB, Fornari, M, and Curtarolo, S. "The Maximum Edge Weight Clique Problem: Formulations and Solution Approaches." Optimization Methods and Applications.: Springer International Publishing. 2017. 217-237. Full Text

Isayev, O, Fourches, D, Muratov, EN, Oses, C, Curtarolo, S, and Tropsha, A. "Quantitative materials structure-property relationships (QMSPR) modeling using novel electronic and structural descriptors." August 10, 2014.

Isayev, O, Fourches, D, Muratov, EN, Rasch, K, Curtarolo, S, and Tropsha, A. "Materials cartography: Navigating through chemical space using structural and electronic fingerprints." August 10, 2014.

Ceder, G, Curtarolo, S, Morgan, D, and Rodgers, JR. "First principles calculated databases for the prediction of intermetallic structure." September 2003.