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

Wu, P, Chaudret, R, Hu, X, and Yang, W. "Noncovalent interaction analysis in fluctuating environments." Journal of Chemical Theory and Computation 9.5 (2013): 2226-2234. Full Text

Jin, Y, Johnson, ER, Hu, X, Yang, W, and Hu, H. "Contributions of pauli repulsions to the energetics and physical properties computed in QM/MM methods." Journal of Computational Chemistry (2013). Full Text

Peng, L, Gu, FL, and Yang, W. "Effective preconditioning for ab initio ground state energy minimization with non-orthogonal localized molecular orbitals." Physical Chemistry Chemical Physics 15.37 (2013): 15518-15527. Full Text

De Vleeschouwer, F, Yang, W, Beratan, DN, Geerlings, P, and De Proft, F. "Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives." Phys Chem Chem Phys 14.46 (December 14, 2012): 16002-16013. Full Text

Shenvi, N, and Yang, W. "Achieving partial decoherence in surface hopping through phase correction." J Chem Phys 137.22 (December 14, 2012): 22A528-. Full Text

Peng, D, Hu, X, Devarajan, D, Ess, DH, Johnson, ER, and Yang, W. "Variational fractional-spin density-functional theory for diradicals." J Chem Phys 137.11 (September 21, 2012): 114112-. Full Text

Wu, P, Cisneros, GA, Hu, H, Chaudret, R, Hu, X, and Yang, W. "Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways." J Phys Chem B 116.23 (June 14, 2012): 6889-6897. Full Text

Hu, X, Jin, Y, Zeng, X, Hu, H, and Yang, W. "Liquid water simulations with the density fragment interaction approach." Phys Chem Chem Phys 14.21 (June 7, 2012): 7700-7709. Full Text

Yang, W, Cohen, AJ, and Mori-Sánchez, P. "Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory." J Chem Phys 136.20 (May 28, 2012): 204111-. Full Text