Faculty Profiles

Weitao Yang
Philip Handler 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

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. 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. 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. Epmc, doi:10.1063/1.4772182. Full Text

Yang, W., et al. “Insight and progress in density functional theory.” Aip Conference Proceedings, vol. 1504, Dec. 2012, pp. 605–06. Scopus, doi:10.1063/1.4771769. 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

Shenvi, Neil, and Weitao Yang. “Achieving partial decoherence in surface hopping through phase correction..” The Journal of Chemical Physics, vol. 137, no. 22, Dec. 2012. Epmc, doi:10.1063/1.4746407. Full Text

Zeng, Xiancheng, et al. “Fragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru(2+)-Ru(3+) Self-Exchange Electron Transfer..” Journal of Chemical Theory and Computation, vol. 8, no. 12, Dec. 2012, pp. 4960–67. Epmc, doi:10.1021/ct300758v. Full Text