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

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

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

Gopal, P, Fornari, M, Curtarolo, S, Agapito, LA, Liyanage, LSI, and Nardelli, MB. "Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional." Physical Review B 91.24 (June 2015). Full Text

Mehl, MJ, Finkenstadt, D, Dane, C, Hart, GLW, and Curtarolo, S. "Finding the stable structures of with an ab initio high-throughput approach." Physical Review B 91.18 (May 2015). Full Text

Sachet, E, Shelton, CT, Harris, JS, Gaddy, BE, Irving, DL, Curtarolo, S, Donovan, BF, Hopkins, PE, Sharma, PA, Sharma, AL, Ihlefeld, J, Franzen, S, and Maria, J-P. "Dysprosium-doped cadmium oxide as a gateway material for mid-infrared plasmonics." Nature Materials 14.4 (April 2015): 414-420. Full Text

Isayev, O, Fourches, D, Muratov, EN, Oses, C, Rasch, K, Tropsha, A, and Curtarolo, S. "Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints." Chemistry of Materials 27.3 (February 10, 2015): 735-743. Full Text

Agapito, LA, Curtarolo, S, and Buongiorno Nardelli, M. "Reformulation of as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery." Physical Review X 5.1 (January 2015). Full Text

de Jong, M, Chen, W, Angsten, T, Jain, A, Notestine, R, Gamst, A, Sluiter, M, Krishna Ande, C, van der Zwaag, S, Plata, JJ, Toher, C, Curtarolo, S, Ceder, G, Persson, KA, and Asta, M. "Charting the complete elastic properties of inorganic crystalline compounds." Scientific Data 2 (January 2015): 150009-null. Full Text