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

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

Sutton, C, Yang, Y, Zhang, D, and Yang, W. "Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems." The Journal of Physical Chemistry Letters 9.14 (July 6, 2018): 4029-4036. Full Text

Wang, H, and Yang, W. "Force Field for Water Based on Neural Network." The Journal of Physical Chemistry Letters 9.12 (June 4, 2018): 3232-3240. Full Text

Al-Saadon, R, Sutton, C, and Yang, W. "Accurate Treatment of Charge-Transfer Excitations and Thermally Activated Delayed Fluorescence Using the Particle-Particle Random Phase Approximation." Journal of Chemical Theory and Computation 14.6 (June 2018): 3196-3204. Full Text

Zhang, DD, Yang, X, Zheng, X, and Yang, W. "Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies." Molecular Physics 116.7-8 (April 18, 2018): 927-934. Full Text

Contreras-García, J, and Yang, W. "Perspective: Chemical information encoded in electron density." Wuli Huaxue Xuebao/ Acta Physico Chimica Sinica 34.6 (March 20, 2018): 567-580. Full Text

Li, C, Zheng, X, Su, NQ, and Yang, W. "Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations." National Science Review 5.2 (March 1, 2018): 203-215. Full Text

Zhang, X, Li, X, Reish, ME, Zhang, D, Su, NQ, Gutiérrez, Y, Moreno, F, Yang, W, Everitt, HO, and Liu, J. "Plasmon-Enhanced Catalysis: Distinguishing Thermal and Nonthermal Effects." Nano Letters 18.3 (March 2018): 1714-1723. Full Text

Shen, L, and Yang, W. "Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks." Journal of Chemical Theory and Computation 14.3 (March 2018): 1442-1455. 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.