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 - Chapel Hill 1986

B.S., Peking University (China) 1982

Research Areas:
Theoretical, Physical

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

Zheng, Xiao, et al. “Delocalization error of density-functional approximations: a distinct manifestation in hydrogen molecular chains.The Journal of Chemical Physics, vol. 137, no. 21, Dec. 2012, p. 214106. Epmc, doi:10.1063/1.4768673. 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, p. 22A528. 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

Gillet, Natacha, et al. “Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions.Journal of Chemical Theory and Computation, vol. 8, no. 11, Nov. 2012, pp. 3993–97. Epmc, doi:10.1021/ct300234g. Full Text

Lin, Xiangsong, et al. “Theoretical study of catalytic mechanism for single-site water oxidation process.Proceedings of the National Academy of Sciences of the United States of America, vol. 109, no. 39, Sept. 2012, pp. 15669–72. Epmc, doi:10.1073/pnas.1118344109. Full Text

Peng, Degao, et al. “Variational fractional-spin density-functional theory for diradicals.The Journal of Chemical Physics, vol. 137, no. 11, Sept. 2012, p. 114112. Epmc, doi:10.1063/1.4749242. Full Text

Xu, Yuehua, et al. “Highly tunable spin-dependent electron transport through carbon atomic chains connecting two zigzag graphene nanoribbons.The Journal of Chemical Physics, vol. 137, no. 10, Sept. 2012, p. 104107. Epmc, doi:10.1063/1.4752197. Full Text