Faculty Profiles

Weitao Yang
Philip Handler Professor of Chemistry in Trinity College of Arts and Sciences
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

Chen, Z, Zhang, D, Jin, Y, Yang, Y, Su, NQ, and Yang, W. "Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States." The journal of physical chemistry letters 8.18 (September 2017): 4479-4485. Full Text

Zhang, D, Su, NQ, and Yang, W. "Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle-Particle Random Phase Approximation." The journal of physical chemistry letters 8.14 (July 2017): 3223-3227. Full Text

Li, C, Lu, J, and Yang, W. "On extending Kohn-Sham density functionals to systems with fractional number of electrons." The Journal of Chemical Physics 146.21 (June 2017): 214109-. Full Text

Scholl, ZN, Yang, W, and Marszalek, PE. "Competing Pathways and Multiple Folding Nuclei in a Large Multidomain Protein, Luciferase." Biophysical journal 112.9 (May 2017): 1829-1840. Full Text

Zhang, X, Li, X, Zhang, D, Su, NQ, Yang, W, Everitt, HO, and Liu, J. "Product selectivity in plasmonic photocatalysis for carbon dioxide hydrogenation." Nature communications 8 (February 23, 2017): 14542-. Full Text Open Access Copy

Li, G, Zhang, D, Qiao, Q, Yu, Y, Peterson, D, Zafar, A, Kumar, R, Curtarolo, S, Hunte, F, Shannon, S, Zhu, Y, Yang, W, and Cao, L. "All The Catalytic Active Sites of MoS2 for Hydrogen Evolution." Journal of the American Chemical Society 138.51 (December 15, 2016): 16632-16638. Full Text

Shen, L, Wu, J, and Yang, W. "Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks." Journal of chemical theory and computation (September 2016).


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.