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

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

Jin, Y., et al. “Contributions of Pauli repulsions to the energetics and physical properties computed in QM/MM methods.” Journal of Computational Chemistry, vol. 34, no. 27, 2013, pp. 2380–88. Scival, doi:10.1002/jcc.23401. 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

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. Epmc, doi:10.1063/1.4768673. 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