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

Hu, L., et al. “Photocatalytic activity and the radiative lifetimes of excitons via an ab initio approach.” Journal of Materials Chemistry A, vol. 6, no. 31, Jan. 2018, pp. 15027–32. Scopus, doi:10.1039/c8ta04140g. Full Text

Wang, W., et al. “Field Electron Emission Images Far Away from a Semi-Infinitely Long Emitter: A Multiscale Simulation.” Journal of Physical Chemistry C, Jan. 2018. Scopus, doi:10.1021/acs.jpcc.8b08910. Full Text

Li, Guoqing, et al. “Activating MoS2 for pH-Universal Hydrogen Evolution Catalysis.Journal of the American Chemical Society, vol. 139, no. 45, Nov. 2017, pp. 16194–200. Epmc, doi:10.1021/jacs.7b07450. Full Text

Jin, Ye, et al. “Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations.The Journal of Physical Chemistry Letters, vol. 8, no. 19, Oct. 2017, pp. 4746–51. Epmc, doi:10.1021/acs.jpclett.7b02165. Full Text

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