Faculty Profiles

Weitao Yang
Philip Handler 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

Jin, Y, and Yang, W. "Excitation Energies from the Single-Particle Green's Function with the GW Approximation." The Journal of Physical Chemistry. A 123.14 (April 2019): 3199-3204. Full Text

Mei, Y, and Yang, W. "Charge transfer excitation energies from ground state density functional theory calculations." The Journal of Chemical Physics 150.14 (April 2019): 144109-null. Full Text

Yao, Y, Yang, W, Wang, C, Gu, F, and Yang, D. "Radical Addition of Thiols to Oxa(aza)bicyclic Alkenes in Water." Asian Journal of Organic Chemistry 8.4 (April 1, 2019): 506-513. Full Text

Jin, Y, Su, NQ, and Yang, W. "Renormalized Singles Green's Function for Quasi-Particle Calculations beyond the G0 W0 Approximation." The Journal of Physical Chemistry Letters 10.3 (February 2019): 447-452. Full Text

Wang, H, and Yang, W. "Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network." Journal of Chemical Theory and Computation 15.2 (February 2019): 1409-1417. Full Text

Zhang, P, Shen, L, and Yang, W. "Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models." The Journal of Physical Chemistry. B 123.4 (January 15, 2019): 901-908. Full Text

Mei, Y, Li, C, Su, NQ, and Yang, W. "Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations." The Journal of Physical Chemistry. A 123.3 (January 10, 2019): 666-673. Full Text

Mondal, M, Yang, Y, Yang, L, Yang, W, and Gao, YQ. "Role of Conformational Fluctuations of Protein toward Methylation in DNA by Cytosine-5-methyltransferase." Journal of Chemical Theory and Computation 14.12 (December 2018): 6679-6689. Full Text

Su, NQ, Li, C, and Yang, W. "Describing strong correlation with fractional-spin correction in density functional theory." Proceedings of the National Academy of Sciences of the United States of America 115.39 (September 10, 2018): 9678-9683. Full Text

Shen, L, Zeng, X, Hu, H, Hu, X, and Yang, W. "Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants." Journal of Chemical Theory and Computation 14.9 (September 2018): 4948-4957. Full Text


Scholl, ZN, Yang, W, and Marszalek, P. "N-terminal Domain Of Luciferase Controls Misfolding Avoidance." July 2014.

Rinderspacher, BC, Beratan, DN, and Yang, W. "CINF 71-Inverse design of host-guest complexes in competitive binding problems." August 17, 2008.

Cohen, AJ, Mori-Sanchez, P, Heaton-Burgess, T, Bulat, FA, and Yang, W. "COMP 436-Accurate density functionals addressing the self-interaction error and potential functional formalism." August 19, 2007.