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

Zheng, X, Li, C, Zhang, D, and Yang, W. "Scaling correction approaches for reducing delocalization error in density functional approximations." Science China Chemistry 58.12 (December 2015): 1825-1844. Full Text

Yang, Y, Peng, D, Davidson, ER, and Yang, W. "Singlet-triplet energy gaps for diradicals from particle-particle random phase approximation." The journal of physical chemistry. A 119.20 (May 2015): 4923-4932. Full Text

Zhang, D, Zheng, X, Li, C, and Yang, W. "Orbital relaxation effects on Kohn-Sham frontier orbital energies in density functional theory." The Journal of chemical physics 142.15 (April 2015): 154113-. Full Text

Rupakheti, C, Virshup, A, Yang, W, and Beratan, DN. "Strategy to discover diverse optimal molecules in the small molecule universe." Journal of chemical information and modeling 55.3 (March 2015): 529-537. Full Text

Li, S, Hu, L, Peng, L, Yang, W, and Gu, FL. "Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals." Journal of chemical theory and computation 11.3 (March 2015): 923-931. Full Text

Li, C, Zheng, X, Cohen, AJ, Mori-Sánchez, P, and Yang, W. "Local scaling correction for reducing delocalization error in density functional approximations." Physical review letters 114.5 (February 4, 2015): 053001-. Full Text

Scholl, ZN, Yang, W, and Marszalek, PE. "Chaperones rescue luciferase folding by separating its domains." Journal of Biological Chemistry 290.2 (January 9, 2015): 883-883. Full Text

Zhang, D, Peng, D, Zhang, P, and Yang, W. "Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation." Physical chemistry chemical physics : PCCP 17.2 (January 2015): 1025-1038. Full Text

Guo, H, Xie, D, and Yang, W. "A tribute to Guosen Yan." Theoretical Chemistry Accounts 133.12 (December 2014). Full Text