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

Jin, Ye, et al. “Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials.The Journal of Chemical Physics, vol. 147, no. 13, Oct. 2017, p. 134105. Epmc, doi:10.1063/1.4994827. Full Text

Wu, Jingheng, et al. “Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations.The Journal of Chemical Physics, vol. 147, no. 16, Oct. 2017, p. 161732. Epmc, doi:10.1063/1.5006882. Full Text

Chen, Zehua, et al. “Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States.The Journal of Physical Chemistry Letters, vol. 8, no. 18, Sept. 2017, pp. 4479–85. Epmc, doi:10.1021/acs.jpclett.7b01864. Full Text

Peng, Daoling, et al. “Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals.Journal of Chemical Theory and Computation, vol. 13, no. 9, Sept. 2017, pp. 4101–12. Epmc, doi:10.1021/acs.jctc.7b00321. Full Text

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