Faculty Profiles

Stefano Curtarolo
Professor in the Department of Mechanical Engineering and Materials Science
144 Hudson Hall, Durham, NC 27708
(919) 660-5310



Ph.D., Massachusetts Institute of Technology 2003

M.S., Pennsylvania State University 1999

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

Barzilai, S, Toher, C, Curtarolo, S, and Levy, O. "The effect of lattice stability determination on the computational phase diagrams of intermetallic alloys (Accepted)." Journal of Alloys and Compounds 728 (December 2017): 314-321. Full Text

Rose, F, Toher, C, Gossett, E, Oses, C, Nardelli, MB, Fornari, M, and Curtarolo, S. "AFLUX: The LUX materials search API for the AFLOW data repositories." Computational Materials Science 137 (September 2017): 362-370. Full Text

Legrain, F, Carrete, J, van Roekeghem, A, Curtarolo, S, and Mingo, N. "How Chemical Composition Alone Can Predict Vibrational Free Energies and Entropies of Solids." Chemistry of Materials 29.15 (August 8, 2017): 6220-6227. Full Text

Supka, AR, Lyons, TE, Liyanage, L, D’Amico, P, Al Rahal Al Orabi, R, Mahatara, S, Gopal, P, Toher, C, Ceresoli, D, Calzolari, A, Curtarolo, S, Nardelli, MB, and Fornari, M. "AFLOW π: A minimalist approach to high-throughput ab initio calculations including the generation of tight-binding hamiltonians." Computational Materials Science 136 (August 2017): 76-84. Full Text

Mehl, MJ, Hicks, D, Toher, C, Levy, O, Hanson, RM, Hart, G, and Curtarolo, S. "The AFLOW Library of Crystallographic Prototypes: Part 1." Computational Materials Science 136 (August 2017): S1-S828. Full Text

Isayev, O, Oses, C, Toher, C, Gossett, E, Curtarolo, S, and Tropsha, A. "Universal fragment descriptors for predicting properties of inorganic crystals." Nature Communications 8 (June 5, 2017): 15679-. Full Text

Nath, P, Plata, JJ, Usanmaz, D, Toher, C, Fornari, M, Buongiorno Nardelli, M, and Curtarolo, S. "High throughput combinatorial method for fast and robust prediction of lattice thermal conductivity." Scripta Materialia 129 (March 2017): 88-93. Full Text

Nyshadham, C, Oses, C, Hansen, JE, Takeuchi, I, Curtarolo, S, and Hart, GLW. "A computational high-throughput search for new ternary superalloys." Acta Materialia 122 (January 2017): 438-447. Full Text

Li, G, Zhang, D, Qiao, Q, Yu, Y, Peterson, D, Zafar, A, Kumar, R, Curtarolo, S, Hunte, F, Shannon, S, Zhu, Y, Yang, W, and Cao, L. "All The Catalytic Active Sites of MoS2 for Hydrogen Evolution." Journal of the American Chemical Society 138.51 (December 15, 2016): 16632-16638. Full Text

van Roekeghem, A, Carrete, J, Oses, C, Curtarolo, S, and Mingo, N. "High-Throughput Computation of Thermal Conductivity of High-Temperature Solid Phases: The Case of Oxide and Fluoride Perovskites." Physical Review X 6.4 (December 2016). 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.