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

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, 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

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.