Faculty Profiles

Weitao Yang
Philip Handler Distinguished 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 - Chapel Hill 1986

B.S., Peking University (China) 1982

Research Areas:
Theoretical, Physical

Wu, Q., and W. Yang. “A direct optimization method for calculating density functionals and exchange-correlation potentials from electron densities.” Journal of Chemical Physics, vol. 118, no. 6, Feb. 2003, pp. 2498–509. Scopus, doi:10.1063/1.1535422. Full Text

Hasegawa, J. Y., et al. “Energetics of the electron transfer from bacteriopheophytin to ubiquinone in the photosynthetic reaction center for Rhodopseudomonas viridis: Theoretical study.” Journal of Physical Chemistry B, vol. 107, no. 3, Jan. 2003, pp. 838–47. Scopus, doi:10.1021/jp022334b. Full Text

Jiang, Hong, et al. “Spin and conductance-peak-spacing distributions in large quantum dots: a density-functional theory study.Physical Review Letters, vol. 90, no. 2, Jan. 2003, p. 026806. Epmc, doi:10.1103/physrevlett.90.026806. Full Text

Jiang, Hong, et al. “Desnity functional theory simulation of large quantum dots.” Phys. Rev. B., vol. 68, 2003.

Jiang, H., et al. “Density-functional theory simulation of large quantum dots.” Physical Review B  Condensed Matter and Materials Physics, vol. 68, no. 16, 2003, pp. 1653371–79.

Yang, Weitao, and Qin Wu. “Direct method for optimized effective potentials in density-functional theory.Physical Review Letters, vol. 89, no. 14, Sept. 2002, p. 143002. Epmc, doi:10.1103/physrevlett.89.143002. Full Text

Yang, Wei, et al. “Structural analysis, identification, and design of calcium-binding sites in proteins.Proteins, vol. 47, no. 3, May 2002, pp. 344–56. Pubmed, doi:10.1002/prot.10093. Full Text

Cisneros, G. A., et al. “QM/MM study of the reaction mechanism of 4-oxalocrotonate tautomerase.Abstracts of Papers of the American Chemical Society, vol. 223, AMER CHEMICAL SOC, Apr. 2002, pp. C78–C78.

Lu, Z. Y., et al. “A QM/MM study on the structure and catalysis mechanism of PDE4B.Abstracts of Papers of the American Chemical Society, vol. 223, AMER CHEMICAL SOC, Apr. 2002, pp. C76–C76.

Yang, W. T., et al. “Developments and applications of a DFT QM/MM free energy method for simulation of chemical reactions in enzymes.Abstracts of Papers of the American Chemical Society, vol. 223, AMER CHEMICAL SOC, Apr. 2002, pp. C89–C89.

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