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

Johnson, Erin R., et al. “Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness.The Journal of Chemical Physics, vol. 133, no. 16, Oct. 2010, p. 164107. Epmc, doi:10.1063/1.3497190. Full Text Open Access Copy

Hu, Xiangqian, et al. “A gradient-directed Monte Carlo approach for protein design.Journal of Computational Chemistry, vol. 31, no. 11, Aug. 2010, pp. 2164–68. Epmc, doi:10.1002/jcc.21506. Full Text

Cui, Ganglong, et al. “Efficient construction of nonorthogonal localized molecular orbitals in large systems.The Journal of Physical Chemistry. A, vol. 114, no. 33, Aug. 2010, pp. 8878–83. Epmc, doi:10.1021/jp1027838. Full Text Open Access Copy

Ke, San-Huang, et al. “Time-dependent transport through molecular junctions.The Journal of Chemical Physics, vol. 132, no. 23, June 2010, p. 234105. Epmc, doi:10.1063/1.3435351. Full Text Open Access Copy

Heaton-Burgess, Tim, and Weitao Yang. “Structural manifestation of the delocalization error of density functional approximations: C(4N+2) rings and C(20) bowl, cage, and ring isomers.The Journal of Chemical Physics, vol. 132, no. 23, June 2010, p. 234113. Epmc, doi:10.1063/1.3445266. Full Text Open Access Copy

Johnson, Erin R., et al. “Revealing noncovalent interactions.Journal of the American Chemical Society, vol. 132, no. 18, May 2010, pp. 6498–506. Epmc, doi:10.1021/ja100936w. Full Text Open Access Copy

Chen, Zuofeng, et al. “Concerted O atom-proton transfer in the O-O bond forming step in water oxidation.Proceedings of the National Academy of Sciences of the United States of America, vol. 107, no. 16, Apr. 2010, pp. 7225–29. Epmc, doi:10.1073/pnas.1001132107. Full Text

Hammill, Jared T., et al. “Synthesis and chemical diversity analysis of bicyclo[3.3.1]non-3-en-2-ones.Tetrahedron, vol. 66, no. 31, Mar. 2010, pp. 5852–62. Epmc, doi:10.1016/j.tet.2010.04.112. Full Text

Hu, Hao, and Weitao Yang. “Elucidating solvent contributions to solution reactions with ab initio QM/MM methods.The Journal of Physical Chemistry. B, vol. 114, no. 8, Mar. 2010, pp. 2755–59. Epmc, doi:10.1021/jp905886q. Full Text Open Access Copy

Zheng, Xiao, et al. “Conductive junctions with parallel graphene sheets.The Journal of Chemical Physics, vol. 132, no. 11, Mar. 2010, p. 114703. Epmc, doi:10.1063/1.3357416. Full Text Open Access Copy