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. “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

Su, Neil Qiang, et al. “Describing strong correlation with fractional-spin correction in density functional theory.Proceedings of the National Academy of Sciences of the United States of America, vol. 115, no. 39, Sept. 2018, pp. 9678–83. Epmc, doi:10.1073/pnas.1807095115. Full Text

Shen, Lin, et al. “Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants.Journal of Chemical Theory and Computation, vol. 14, no. 9, Sept. 2018, pp. 4948–57. Epmc, doi:10.1021/acs.jctc.8b00403. Full Text

Sutton, Christopher, et al. “Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems.The Journal of Physical Chemistry Letters, vol. 9, no. 14, July 2018, pp. 4029–36. Epmc, doi:10.1021/acs.jpclett.8b01366. Full Text