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

Cohen, Aron J., et al. “Second-Order Perturbation Theory with Fractional Charges and Fractional Spins.Journal of Chemical Theory and Computation, vol. 5, no. 4, Apr. 2009, pp. 786–92. Epmc, doi:10.1021/ct8005419. Full Text

Hu, Hao, and Weitao Yang. “Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes.Theochem, vol. 898, no. 1–3, Mar. 2009, pp. 17–30. Epmc, doi:10.1016/j.theochem.2008.12.025. Full Text

Ke, San-Huang, et al. “Thermopower of molecular junctions: an ab initio study.Nano Letters, vol. 9, no. 3, Mar. 2009, pp. 1011–14. Epmc, doi:10.1021/nl8031229. Full Text

Mori-Sánchez, Paula, et al. “Discontinuous nature of the exchange-correlation functional in strongly correlated systems.Physical Review Letters, vol. 102, no. 6, Feb. 2009, p. 066403. Epmc, doi:10.1103/physrevlett.102.066403. Full Text

Cohen, A. J., et al. “Second-order perturbation theory with fractional charges and fractional spins.” Journal of Chemical Theory and Computation, vol. 5, no. 5, 2009, pp. 786–92.

Hu, Hao, et al. “Mechanism of OMP decarboxylation in orotidine 5'-monophosphate decarboxylase.Journal of the American Chemical Society, vol. 130, no. 44, Nov. 2008, pp. 14493–503. Epmc, doi:10.1021/ja801202j. Full Text

Balamurugan, D., et al. “Exploring chemical space with discrete, gradient, and hybrid optimization methods.The Journal of Chemical Physics, vol. 129, no. 17, Nov. 2008, p. 174105. Epmc, doi:10.1063/1.2987711. Full Text

Johnson, Erin R., et al. “Delocalization errors in density functionals and implications for main-group thermochemistry.The Journal of Chemical Physics, vol. 129, no. 20, Nov. 2008, p. 204112. Epmc, doi:10.1063/1.3021474. Full Text

Keinan, Shahar, et al. “Molecular design of porphyrin-based nonlinear optical materials.The Journal of Physical Chemistry. A, vol. 112, no. 47, Nov. 2008, pp. 12203–07. Epmc, doi:10.1021/jp806351d. Full Text

Heaton-Burgess, Tim, and Weitao Yang. “Optimized effective potentials from arbitrary basis sets.The Journal of Chemical Physics, vol. 129, no. 19, Nov. 2008, p. 194102. Epmc, doi:10.1063/1.2982799. Full Text