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 at Chapel Hill 1986

B.S., Peking University (China) 1982

Research Areas:
Theoretical, Physical

Ayers, Paul, and Weitao Yang. “Robert G. Parr (1921-2017).Angewandte Chemie (International Ed. in English), vol. 56, no. 36, Aug. 2017, p. 10639. Epmc, doi:10.1002/anie.201705477. Full Text

Zhang, Du, et al. “Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle-Particle Random Phase Approximation.The Journal of Physical Chemistry Letters, vol. 8, no. 14, July 2017, pp. 3223–27. Epmc, doi:10.1021/acs.jpclett.7b01275. Full Text

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