Faculty Profiles

Weitao Yang
Philip Handler Distinguished Professor of Chemistry
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

Wang, Jun, and Weitao Yang. “Concerted proton transfer mechanism of Clostridium thermocellum ribose-5-phosphate isomerase.The Journal of Physical Chemistry. B, vol. 117, no. 32, Aug. 2013, pp. 9354–61. Epmc, doi:10.1021/jp404948c. Full Text

Shenvi, Neil, et al. “The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling.The Journal of Chemical Physics, vol. 139, no. 5, Aug. 2013, p. 054110. Epmc, doi:10.1063/1.4817184. Full Text

Steinmann, Stephan N., and Weitao Yang. “Wave function methods for fractional electrons.The Journal of Chemical Physics, vol. 139, no. 7, Aug. 2013, p. 074107. Epmc, doi:10.1063/1.4817849. Full Text

Virshup, Aaron M., et al. “Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds.Journal of the American Chemical Society, vol. 135, no. 19, May 2013, pp. 7296–303. Epmc, doi:10.1021/ja401184g. Full Text

Peng, Degao, and Weitao Yang. “Fukui function and response function for nonlocal and fractional systems.The Journal of Chemical Physics, vol. 138, no. 18, May 2013, p. 184108. Epmc, doi:10.1063/1.4803101. Full Text

Wu, Pan, et al. “Noncovalent Interaction Analysis in Fluctuating Environments.Journal of Chemical Theory and Computation, vol. 9, no. 5, May 2013, pp. 2226–34. Epmc, doi:10.1021/ct4001087. Full Text

Zheng, Xiao, et al. “A nonempirical scaling correction approach for density functional methods involving substantial amount of Hartree-Fock exchange.The Journal of Chemical Physics, vol. 138, no. 17, May 2013, p. 174105. Epmc, doi:10.1063/1.4801922. Full Text

De Vleeschouwer, Freija, et al. “Pushing the boundaries of intrinsically stable radicals: inverse design using the thiadiazinyl radical as a template.The Journal of Organic Chemistry, vol. 78, no. 7, Apr. 2013, pp. 3151–58. Epmc, doi:10.1021/jo400101d. Full Text

Chaudret, Robin, et al. “Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs.The Journal of Chemical Physics, vol. 138, no. 4, Jan. 2013, p. 045102. Epmc, doi:10.1063/1.4772182. Full Text

De Vleeschouwer, Freija, et al. “Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives.Physical Chemistry Chemical Physics : Pccp, vol. 14, no. 46, Dec. 2012, pp. 16002–13. Epmc, doi:10.1039/c2cp42623d. Full Text