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

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

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 34.27 (2013): 2380-2388. 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

Zheng, X, Liu, M, Johnson, ER, Contreras-García, J, and Yang, W. "Delocalization error of density-functional approximations: a distinct manifestation in hydrogen molecular chains." The Journal of Chemical Physics 137.21 (December 2012): 214106-null. Full Text

Shenvi, N, and Yang, W. "Achieving partial decoherence in surface hopping through phase correction." The Journal of Chemical Physics 137.22 (December 2012): 22A528-null. Full Text

Gillet, N, Chaudret, R, Contreras-Garcίa, J, Yang, W, Silvi, B, and Piquemal, J-P. "Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions." Journal of Chemical Theory and Computation 8.11 (November 2012): 3993-3997. Full Text

Lin, X, Hu, X, Concepcion, JJ, Chen, Z, Liu, S, Meyer, TJ, and Yang, W. "Theoretical study of catalytic mechanism for single-site water oxidation process." Proceedings of the National Academy of Sciences of the United States of America 109.39 (September 2012): 15669-15672. Full Text

Peng, D, Hu, X, Devarajan, D, Ess, DH, Johnson, ER, and Yang, W. "Variational fractional-spin density-functional theory for diradicals." The Journal of Chemical Physics 137.11 (September 2012): 114112-null. Full Text

Johnson, ER, Contreras-García, J, and Yang, W. "Density-Functional Errors in Alkanes: A Real-Space Perspective." Journal of Chemical Theory and Computation 8.8 (August 2, 2012): 2676-2681. Full Text