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

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." J Am Chem Soc 135.19 (May 15, 2013): 7296-7303. 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

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

Aggelen, HV, Yang, Y, and Yang, W. "Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random-phase approximation." Physical Review A - Atomic, Molecular, and Optical Physics 88.3 (2013). 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

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