Weitao Yang

Weitao Yang

Philip Handler Distinguished Professor of Chemistry

Professor of Chemistry

Professor in the Department of Physics (Secondary)

Faculty Network Member of The Energy Initiative

Office Location: 
5310 French Family Science Center, Durham, NC 27708
Front Office Address: 
Box 90346, Durham, NC 27708-0346
(919) 660-1562


Prof. Yang, the Philip Handler Professor of Chemistry, is developing methods for quantum mechanical calculations of large systems and carrying out quantum mechanical simulations of biological systems and nanostructures. His group has developed the linear scaling methods for electronic structure calculations and more recently the QM/MM methods for simulations of chemical
reactions in enzymes.

Education & Training

  • Ph.D., University of North Carolina - Chapel Hill 1986

  • B.S., Peking University (China) 1982

Yang, W. “Gradient correction in Thomas-Fermi theory.Physical Review. A, General Physics, vol. 34, no. 6, Dec. 1986, pp. 4575–85. Epmc, doi:10.1103/physreva.34.4575. Full Text

Yang, W., et al. “Various functionals for the kinetic energy density of an atom or molecule.Physical Review. A, General Physics, vol. 34, no. 6, Dec. 1986, pp. 4586–90. Epmc, doi:10.1103/physreva.34.4586. Full Text

Yang, W., and W. J. Mortier. “The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines.Journal of the American Chemical Society, vol. 108, no. 19, Sept. 1986, pp. 5708–11. Epmc, doi:10.1021/ja00279a008. Full Text

Yang, W., and J. E. Harriman. “Analysis of the kinetic energy functional in density functional theory.” The Journal of Chemical Physics, vol. 84, no. 6, Jan. 1986, pp. 3320–23. Scopus, doi:10.1063/1.450265. Full Text

Yang, W., and R. G. Parr. “Hardness, softness, and the fukui function in the electronic theory of metals and catalysis.Proceedings of the National Academy of Sciences of the United States of America, vol. 82, no. 20, Oct. 1985, pp. 6723–26. Epmc, doi:10.1073/pnas.82.20.6723. Full Text

Levy, M., et al. “A new functional with homogeneous coordinate scaling in density functional theory: F[ρ, λ].” The Journal of Chemical Physics, vol. 83, no. 5, Jan. 1985, pp. 2334–36. Scopus, doi:10.1063/1.449326. Full Text

Yang, W., et al. “Molecular softness as the average of atomic softnesses: Companion principle to the geometric mean principle for electronegativity equalization.” Journal of Physical Chemistry, vol. 89, no. 25, Jan. 1985, pp. 5412–14. Scopus, doi:10.1021/j100271a019. Full Text

Parr, R. G., and W. Yang. “Density Functional Approach to the Frontier-Electron Theory of Chemical Reactivity.” Journal of the American Chemical Society, vol. 106, no. 14, Jan. 1984, pp. 4049–50. Scopus, doi:10.1021/ja00326a036. Full Text

Yang, W., et al. “Electron density, Kohn-Sham frontier orbitals, and Fukui functions.” The Journal of Chemical Physics, vol. 81, no. 6, Jan. 1984, pp. 2862–63. Scopus, doi:10.1063/1.447964. Full Text