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

Shenvi, N, van Aggelen, H, Yang, Y, Yang, W, Schwerdtfeger, C, and Mazziotti, D. "The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling." J Chem Phys 139.5 (August 7, 2013): 054110-. Full Text

Wang, J, and Yang, W. "Concerted proton transfer mechanism of Clostridium thermocellum ribose-5-phosphate isomerase." The Journal of Physical Chemistry. B 117.32 (August 2, 2013): 9354-9361. Full Text

Peng, D, and Yang, W. "Fukui function and response function for nonlocal and fractional systems." J Chem Phys 138.18 (May 14, 2013): 184108-. Full Text

Virshup, AM, Contreras-García, J, Wipf, P, Yang, W, and Beratan, DN. "Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds." Journal of the American Chemical Society 135.19 (May 2, 2013): 7296-7303. Full Text

Wu, P, Chaudret, R, Hu, X, and Yang, W. "Noncovalent Interaction Analysis in Fluctuating Environments." Journal of Chemical Theory and Computation 9.5 (May 2013): 2226-2234. Full Text

Zheng, X, Zhou, T, and Yang, W. "A nonempirical scaling correction approach for density functional methods involving substantial amount of Hartree-Fock exchange." The Journal of Chemical Physics 138.17 (May 2013): 174105-null. Full Text

Chaudret, R, Parks, JM, and Yang, W. "Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs." J Chem Phys 138.4 (January 28, 2013): 045102-. Full Text

Vleeschouwer, FD, Chankisjijev, A, Yang, W, Geerlings, P, and Proft, FD. "Pushing the boundaries of intrinsically stable radicals: Inverse design using the thiadiazinyl radical as a template." Journal of Organic Chemistry 78.7 (2013): 3151-3158. 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