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

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, p. 214106. 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

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

Johnson, Erin R., et al. “Density-Functional Errors in Alkanes: A Real-Space Perspective.Journal of Chemical Theory and Computation, vol. 8, no. 8, Aug. 2012, pp. 2676–81. Epmc, doi:10.1021/ct300412g. Full Text

Wu, Pan, et al. “Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways.The Journal of Physical Chemistry. B, vol. 116, no. 23, June 2012, pp. 6889–97. Epmc, doi:10.1021/jp212643j. Full Text

Hu, Xiangqian, et al. “Liquid water simulations with the density fragment interaction approach.Physical Chemistry Chemical Physics : Pccp, vol. 14, no. 21, June 2012, pp. 7700–09. Epmc, doi:10.1039/c2cp23714h. Full Text

Peng, D., et al. “Optimized effective potential for calculations with orbital-free potential functionals.” Molecular Physics, vol. 110, no. 9–10, May 2012, pp. 925–34. Scopus, doi:10.1080/00268976.2012.681310. Full Text