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

Shen, L, Wu, J, and Yang, W. "Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks." Journal of chemical theory and computation (September 2016).

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

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-. 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


Scholl, ZN, Yang, W, and Marszalek, P. "N-terminal Domain Of Luciferase Controls Misfolding Avoidance." July 2014.

Rinderspacher, BC, Beratan, DN, and Yang, W. "CINF 71-Inverse design of host-guest complexes in competitive binding problems." August 17, 2008.

Cohen, AJ, Mori-Sanchez, P, Heaton-Burgess, T, Bulat, FA, and Yang, W. "COMP 436-Accurate density functionals addressing the self-interaction error and potential functional formalism." August 19, 2007.