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

Li, Chen, et al. “On extending Kohn-Sham density functionals to systems with fractional number of electrons.The Journal of Chemical Physics, vol. 146, no. 21, June 2017, p. 214109. Epmc, doi:10.1063/1.4982951. Full Text

Scholl, Zackary N., et al. “Competing Pathways and Multiple Folding Nuclei in a Large Multidomain Protein, Luciferase.Biophysical Journal, vol. 112, no. 9, May 2017, pp. 1829–40. Epmc, doi:10.1016/j.bpj.2017.03.028. Full Text

Lewis, Charles A., et al. “Three Pyrimidine Decarboxylations in the Absence of a Catalyst.Biochemistry, vol. 56, no. 10, Mar. 2017, pp. 1498–503. Epmc, doi:10.1021/acs.biochem.7b00055. Full Text

Perdew, John P., et al. “Understanding band gaps of solids in generalized Kohn-Sham theory.Proceedings of the National Academy of Sciences of the United States of America, vol. 114, no. 11, Mar. 2017, pp. 2801–06. Epmc, doi:10.1073/pnas.1621352114. Full Text

Yang, Yang, et al. “Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems.The Journal of Chemical Physics, vol. 146, no. 12, Mar. 2017, p. 124104. Epmc, doi:10.1063/1.4977928. Full Text

Zhang, Xiao, et al. “Product selectivity in plasmonic photocatalysis for carbon dioxide hydrogenation.Nature Communications, vol. 8, Feb. 2017, p. 14542. Epmc, doi:10.1038/ncomms14542. Full Text Open Access Copy

Li, Chen, and Weitao Yang. “On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals.The Journal of Chemical Physics, vol. 146, no. 7, Feb. 2017, p. 074107. Epmc, doi:10.1063/1.4974988. Full Text

Li, Guoqing, et al. “All The Catalytic Active Sites of MoS2 for Hydrogen Evolution.Journal of the American Chemical Society, vol. 138, no. 51, Dec. 2016, pp. 16632–38. Epmc, doi:10.1021/jacs.6b05940. Full Text

Shen, Lin, et al. “Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.Journal of Chemical Theory and Computation, vol. 12, no. 10, Oct. 2016, pp. 4934–46. Epmc, doi:10.1021/acs.jctc.6b00663. Full Text

Zhang, Du, and Weitao Yang. “Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation.The Journal of Chemical Physics, vol. 145, no. 14, Oct. 2016, p. 144105. Epmc, doi:10.1063/1.4964501. Full Text