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 - Chapel Hill 1986
B.S., Peking University (China) 1982
Lee, C., et al. “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.” Physical Review. B, Condensed Matter, vol. 37, no. 2, Jan. 1988, pp. 785–89. Epmc, doi:10.1103/physrevb.37.785. Full Text
Lee, C., et al. “Local softness and chemical reactivity in the molecules CO, SCN- and H2CO.” Journal of Molecular Structure: Theochem, vol. 163, no. C, Jan. 1988, pp. 305–13. Scopus, doi:10.1016/0166-1280(88)80397-X. Full Text
Yang, W., et al. “New relation between hardness and compressibility of minerals.” Physics and Chemistry of Minerals, vol. 15, no. 2, Dec. 1987, pp. 191–95. Scopus, doi:10.1007/BF00308783. Full Text
Yang, W. “Ab initio approach for many-electron systems without invoking orbitals: An integral formulation of density-functional theory.” Physical Review Letters, vol. 59, no. 14, Jan. 1987, pp. 1569–72. Scopus, doi:10.1103/PhysRevLett.59.1569. Full Text
Wenhui, Xie, and Yang Weitao. “APPLICATION OF A SCALED PARTICLE THEORY TO POLAR SOLUTE SYSTEM AND CALCULATION OF THE SALT EFFECT CONSTANT.” Acta Physico Chimica Sinica, vol. 3, no. 03, Acta Physico-Chimica Sinica & University Chemistry Editorial Office, Peking University, 1987, pp. 258–64. Crossref, doi:10.3866/pku.whxb19870308. Full Text
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
