Faculty Profiles

Stefano Curtarolo
Professor in the Department of Chemistry
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

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

Agapito, LA, Fornari, M, Ceresoli, D, Ferretti, A, Curtarolo, S, and Nardelli, MB. "Accurate tight-binding Hamiltonians for two-dimensional and layered materials." Physical Review B 93.12 (March 2016). Full Text

Usanmaz, D, Nath, P, Plata, JJ, Hart, GLW, Takeuchi, I, Nardelli, MB, Fornari, M, and Curtarolo, S. "First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides." Physical chemistry chemical physics : PCCP 18.6 (February 2016): 5005-5011. Full Text

Agapito, LA, Ismail-Beigi, S, Curtarolo, S, Fornari, M, and Nardelli, MB. "Accurate tight-binding Hamiltonian matrices from ab initio calculations: Minimal basis sets." Physical Review B 93.3 (January 2016). 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 (January 2016): 12315-. Full Text

Tang, Y, Gibbs, ZM, Agapito, LA, Li, G, Kim, H-S, Nardelli, MB, Curtarolo, S, and Snyder, GJ. "Convergence of multi-valley bands as the electronic origin of high thermoelectric performance in CoSb3 skutterudites." Nature materials 14.12 (December 2015): 1223-1228. Full Text

Calderon, CE, Plata, JJ, Toher, C, Oses, C, Levy, O, Fornari, M, Natan, A, Mehl, MJ, Hart, G, Buongiorno Nardelli, M, and Curtarolo, S. "The AFLOW standard for high-throughput materials science calculations." Computational Materials Science 108 (October 2015): 233-238. Full Text