Faculty Profiles

Weitao Yang
Philip Handler Professor of Chemistry in Trinity College of Arts and Sciences
5310 French Family Science Center, Durham, NC 27708
(919) 660-1562
(919) 660-1605



Ph.D., University of North Carolina at Chapel Hill 1986

B.S., Peking University (China) 1982

Research Areas:
Theoretical, Physical

Perdew, JP, Yang, W, Burke, K, Yang, Z, Gross, EKU, Scheffler, M, Scuseria, GE, Henderson, TM, Zhang, IY, Ruzsinszky, A, Peng, H, Sun, J, Trushin, E, and Görling, A. "Understanding band gaps of solids in generalized Kohn-Sham theory." Proceedings of the National Academy of Sciences of the United States of America 114.11 (March 6, 2017): 2801-2806. Full Text

Lewis, CA, Shen, L, Yang, W, and Wolfenden, R. "Three Pyrimidine Decarboxylations in the Absence of a Catalyst." Biochemistry 56.10 (March 6, 2017): 1498-1503. Full Text

Yang, Y, Dominguez, A, Zhang, D, Lutsker, V, Niehaus, TA, Frauenheim, T, and Yang, W. "Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems." The Journal of Chemical Physics 146.12 (March 2017): 124104-null. Full Text

Zhang, X, Li, X, Zhang, D, Su, NQ, Yang, W, Everitt, HO, and Liu, J. "Product selectivity in plasmonic photocatalysis for carbon dioxide hydrogenation." Nature Communications 8 (February 23, 2017): 14542-null. Full Text Open Access Copy

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

Zhang, D, and Yang, W. "Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation." The Journal of Chemical Physics 145.14 (October 2016): 144105-null. Full Text

Shen, L, Wu, J, and Yang, W. "Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks." Journal of Chemical Theory and Computation 12.10 (October 2016): 4934-4946. Full Text

Yang, Y, Davidson, ER, and Yang, W. "Nature of ground and electronic excited states of higher acenes." Proceedings of the National Academy of Sciences of the United States of America 113.35 (August 15, 2016): E5098-E5107. Full Text

Scholl, ZN, Li, Q, Yang, W, and Marszalek, PE. "Single-molecule Force Spectroscopy Reveals the Calcium Dependence of the Alternative Conformations in the Native State of a βγ-Crystallin Protein." The Journal of biological chemistry 291.35 (August 2016): 18263-18275. Full Text