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

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(Accepted)." 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 2018). 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 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

Hicks, D, Oses, C, Gossett, E, Gomez, G, Taylor, RH, Toher, C, Mehl, MJ, Levy, O, and Curtarolo, S. "AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals." Acta Crystallographica. Section A, Foundations and Advances 74.Pt 3 (May 3, 2018): 184-203. Full Text

Usanmaz, D, Nath, P, Toher, C, Plata, JJ, Friedrich, R, Fornari, M, Buongiorno Nardelli, M, and Curtarolo, S. "Spinodal Superlattices of Topological Insulators." Chemistry of Materials 30.7 (April 10, 2018): 2331-2340. Full Text

Buongiorno Nardelli, M, Cerasoli, FT, Costa, M, Curtarolo, S, De Gennaro, R, Fornari, M, Liyanage, L, Supka, AR, and Wang, H. "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." Computational Materials Science 143 (February 2018): 462-472. 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." Springer Optimization and Its Applications. January 1, 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.