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

Yang, Y, Shen, L, Zhang, D, and Yang, W. "Conical Intersections from Particle-Particle Random Phase and Tamm-Dancoff Approximations." The journal of physical chemistry letters 7.13 (July 2016): 2407-2411. Full Text

Wang, H, and Yang, W. "Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory." The Journal of Chemical Physics 144.22 (June 2016): 224107-null. Full Text

Yang, Y, Burke, K, and Yang, W. "Accurate atomic quantum defects from particle–particle random phase approximation." Molecular Physics 114.7-8 (April 17, 2016): 1189-1198. Full Text

Rupakheti, C, Al-Saadon, R, Zhang, Y, Virshup, AM, Zhang, P, Yang, W, and Beratan, DN. "Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes." Journal of Chemical Theory and Computation 12.4 (April 2016): 1942-1952. Full Text

Li, C, Lu, J, and Yang, W. "Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals." The Journal of chemical physics 143.22 (December 2015): 224110-. Full Text

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-null. 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