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

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 Cu 50 Zr 50 metallic glass thin films." Acta Materialia 121 (December 2016): 68-77. Full Text

Pandey, SJ, Joshi, G, Wang, S, Curtarolo, S, and Gaume, RM. "Modeling the Thermoelectric Properties of Ti5O9Magnéli Phase Ceramics." Journal of Electronic Materials 45.11 (November 1, 2016): 5526-5532. 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

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

Rak, Z, Rost, CM, Lim, M, Sarker, P, Toher, C, Curtarolo, S, Maria, J-P, and Brenner, DW. "Charge compensation and electrostatic transferability in three entropy-stabilized oxides: Results from density functional theory calculations." Journal of Applied Physics 120.9 (September 7, 2016): 095105-095105. Full Text

Rosenbrock, CW, Morgan, WS, Hart, GLW, Curtarolo, S, and Forcade, RW. "Numerical Algorithm for Pólya Enumeration Theorem." Journal of Experimental Algorithmics 21.1 (August 17, 2016): 1-17. Full Text

Perim, E, Lee, D, Liu, Y, Toher, C, Gong, P, Li, Y, Simmons, WN, Levy, O, Vlassak, JJ, Schroers, J, and Curtarolo, S. "Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases." Nature Communications 7 (August 2, 2016): 12315-null. Full Text