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

Mei, Yuncai, and Weitao Yang. “Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory.The Journal of Physical Chemistry Letters, vol. 10, no. 10, May 2019, pp. 2538–45. Epmc, doi:10.1021/acs.jpclett.9b00712. Full Text

Yao, Y., et al. “Radical Addition of Thiols to Oxa(aza)bicyclic Alkenes in Water.” Asian Journal of Organic Chemistry, vol. 8, no. 4, Apr. 2019, pp. 506–13. Scopus, doi:10.1002/ajoc.201900033. Full Text

Jin, Ye, and Weitao Yang. “Excitation Energies from the Single-Particle Green's Function with the GW Approximation.The Journal of Physical Chemistry. A, vol. 123, no. 14, Apr. 2019, pp. 3199–204. Epmc, doi:10.1021/acs.jpca.9b02379. Full Text

Mei, Yuncai, and Weitao Yang. “Charge transfer excitation energies from ground state density functional theory calculations.The Journal of Chemical Physics, vol. 150, no. 14, Apr. 2019, p. 144109. Epmc, doi:10.1063/1.5087883. Full Text

Jin, Ye, et al. “Renormalized Singles Green's Function for Quasi-Particle Calculations beyond the G0 W0 Approximation.The Journal of Physical Chemistry Letters, vol. 10, no. 3, Feb. 2019, pp. 447–52. Epmc, doi:10.1021/acs.jpclett.8b03337. Full Text

Wang, Hao, and Weitao Yang. “Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network.Journal of Chemical Theory and Computation, vol. 15, no. 2, Feb. 2019, pp. 1409–17. Epmc, doi:10.1021/acs.jctc.8b00895. Full Text

Zhang, Pan, et al. “Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models.The Journal of Physical Chemistry. B, vol. 123, no. 4, Jan. 2019, pp. 901–08. Epmc, doi:10.1021/acs.jpcb.8b11905. Full Text

Mei, Yuncai, et al. “Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations.The Journal of Physical Chemistry. A, vol. 123, no. 3, Jan. 2019, pp. 666–73. Epmc, doi:10.1021/acs.jpca.8b10380. Full Text

Mondal, Manas, et al. “Role of Conformational Fluctuations of Protein toward Methylation in DNA by Cytosine-5-methyltransferase.Journal of Chemical Theory and Computation, vol. 14, no. 12, Dec. 2018, pp. 6679–89. Epmc, doi:10.1021/acs.jctc.8b00732. Full Text

Pinter, B., et al. “Spin-state energetics of iron(II) porphyrin from the particle-particle random phase approximation.” European Physical Journal B, vol. 91, no. 11, Nov. 2018. Scopus, doi:10.1140/epjb/e2018-90169-6. Full Text