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 at Chapel Hill 1986

B.S., Peking University (China) 1982

Research Areas:
Theoretical, Physical

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

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.

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.

Wu, Q., and W. Yang. “Empirical correction to density functional theory for van der Waals interactions.” Journal of Chemical Physics, vol. 116, no. 2, Jan. 2002, pp. 515–24. Scopus, doi:10.1063/1.1424928. Full Text

Liu, H., et al. “Quantum mechanics simulation of protein dynamics on long timescale.Proteins, vol. 44, no. 4, Sept. 2001, pp. 484–89. Epmc, doi:10.1002/prot.1114. Full Text

Baik, M. H., et al. “Using density functional theory to design DNA base analogues with low oxidation potentials.” Journal of Physical Chemistry B, vol. 105, no. 27, July 2001, pp. 6437–44. Scopus, doi:10.1021/jp010643g. Full Text

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