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.
Ph.D., University of North Carolina at Chapel Hill 1986
B.S., Peking University (China) 1982
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
