Faculty Profiles

Weitao Yang
Philip Handler Professor of Chemistry
Office: 
5310 French Family Science Center, Durham, NC 27708
Phone: 
(919) 660-1562
Fax: 
(919) 660-1605

Overview

Education:

Ph.D., University of North Carolina at Chapel Hill 1986

B.S., Peking University (China) 1982

Research Areas:
Theoretical, Physical

Zeng, Xiancheng, et al. “Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method..” The Journal of Chemical Physics, vol. 130, no. 16, Apr. 2009. Epmc, doi:10.1063/1.3120605. Full Text

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. 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.

Heaton Burgess, T., and W. T. Yang. “Optimized effective potentials from arbitrary basis sets.” Journal of Chemical Physics, vol. 129, Nov. 2008.

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. 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. Epmc, doi:10.1063/1.3021474. Full Text

Pages