Faculty Profiles

Weitao Yang
Philip Handler Distinguished Professor of Chemistry
5310 French Family Science Center, Durham, NC 27708
(919) 660-1562
(919) 660-1605



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

B.S., Peking University (China) 1982

Research Areas:
Theoretical, Physical

Wang, Hao, and Weitao Yang. “Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory.The Journal of Chemical Physics, vol. 144, no. 22, June 2016, p. 224107. Epmc, doi:10.1063/1.4953558. Full Text

Yang, Y., et al. “Accurate atomic quantum defects from particle-particle random phase approximation.” Molecular Physics, vol. 114, no. 7–8, Apr. 2016, pp. 1189–98. Scopus, doi:10.1080/00268976.2015.1123316. Full Text

Rupakheti, Chetan, et al. “Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes.Journal of Chemical Theory and Computation, vol. 12, no. 4, Apr. 2016, pp. 1942–52. Epmc, doi:10.1021/acs.jctc.5b00829. Full Text

Shen, Lin, and Weitao Yang. “Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.Journal of Chemical Theory and Computation, vol. 12, no. 4, Apr. 2016, pp. 2017–27. Epmc, doi:10.1021/acs.jctc.5b01107. Full Text

Zheng, X., et al. “Scaling correction approaches for reducing delocalization error in density functional approximations.” Science China Chemistry, vol. 58, no. 12, Dec. 2015, pp. 1825–44. Scopus, doi:10.1007/s11426-015-5501-z. Full Text

Li, Chen, et al. “Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals.The Journal of Chemical Physics, vol. 143, no. 22, Dec. 2015, p. 224110. Epmc, doi:10.1063/1.4936411. Full Text

Yang, Yang, et al. “Singlet-triplet energy gaps for diradicals from particle-particle random phase approximation.The Journal of Physical Chemistry. A, vol. 119, no. 20, May 2015, pp. 4923–32. Epmc, doi:10.1021/jp512727a. Full Text

Zhang, DaDi, et al. “Orbital relaxation effects on Kohn-Sham frontier orbital energies in density functional theory.The Journal of Chemical Physics, vol. 142, no. 15, Apr. 2015, p. 154113. Epmc, doi:10.1063/1.4918347. Full Text

Rupakheti, Chetan, et al. “Strategy to discover diverse optimal molecules in the small molecule universe.Journal of Chemical Information and Modeling, vol. 55, no. 3, Mar. 2015, pp. 529–37. Epmc, doi:10.1021/ci500749q. Full Text

Li, Shaopeng, et al. “Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals.Journal of Chemical Theory and Computation, vol. 11, no. 3, Mar. 2015, pp. 923–31. Epmc, doi:10.1021/ct500889k. Full Text