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

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

Nath, P, Plata, JJ, Usanmaz, D, Al Rahal Al Orabi, R, Fornari, M, Nardelli, MB, Toher, C, and Curtarolo, S. "High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation." Computational Materials Science 125 (December 2016): 82-91. Full Text

Lee, D, Zhao, B, Perim, E, Zhang, H, Gong, P, Gao, Y, Liu, Y, Toher, C, Curtarolo, S, Schroers, J, and Vlassak, JJ. "Crystallization behavior upon heating and cooling in Cu50Zr50 metallic glass thin films." Acta Materialia 121 (December 2016): 68-77. Full Text

Barzilai, S, Toher, C, Curtarolo, S, and Levy, O. "Evaluation of the tantalum-titanium phase diagram from ab-initio calculations." Acta Materialia 120 (November 2016): 255-263. Full Text

Pandey, SJ, Joshi, G, Wang, S, Curtarolo, S, and Gaume, RM. "Modeling the Thermoelectric Properties of Ti5O9 Magnéli Phase Ceramics." Journal of Electronic Materials 45.11 (November 1, 2016): 5526-5532. Full Text

D'Amico, P, Agapito, L, Catellani, A, Ruini, A, Curtarolo, S, Fornari, M, Nardelli, MB, and Calzolari, A. "Accurate ab initio tight-binding Hamiltonians: Effective tools for electronic transport and optical spectroscopy from first principles." Physical Review B 94.16 (October 2016). Full Text

Yang, K, Oses, C, and Curtarolo, S. "Modeling Off-Stoichiometry Materials with a High-Throughput Ab-Initio Approach." Chemistry of Materials 28.18 (September 27, 2016): 6484-6492. 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.