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. “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

Hu, X., et al. “Predicting the frequency dispersion of electronic hyperpolarizabilities on the basis of absorption data and thomas-kuhn sum rules.” Journal of Physical Chemistry C, vol. 114, no. 5, Feb. 2010, pp. 2349–59. Scopus, doi:10.1021/jp911556x. Full Text Open Access Copy

Zeng, Xiancheng, et al. “Equilibrium sampling for biomolecules under mechanical tension.Biophysical Journal, vol. 98, no. 4, Feb. 2010, pp. 733–40. Epmc, doi:10.1016/j.bpj.2009.11.004. Full Text

Hu, Xiangqian, and Weitao Yang. “Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.The Journal of Chemical Physics, vol. 132, no. 5, Feb. 2010, p. 054109. Epmc, doi:10.1063/1.3304922. Full Text Open Access Copy

Cui, Ganglong, et al. “Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals.Physical Chemistry Chemical Physics : Pccp, vol. 12, no. 2, Jan. 2010, pp. 416–21. Epmc, doi:10.1039/b916688b. Full Text Open Access Copy

Rinderspacher, B. Christopher, et al. “Discrete Optimization of Electronic Hyperpolarizabilities in a Chemical Subspace.Journal of Chemical Theory and Computation, vol. 5, no. 12, Dec. 2009, pp. 3321–29. Epmc, doi:10.1021/ct900325p. Full Text