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
Xue, W, and Yang, W. "Application of a scaled particle theory to polar solute system and calculation of the salt effect constant." Acta Physica-Chimica Sinica 3 (1987): 258-. (Academic Article)
Yang, W. "Ab initio approach for many-electron systems without invoking orbitals: An integral formulation of density-functional theory." Physical Review Letters 59.14 (1987): 1569-1572. Full Text
Yang, W, Parr, RG, and Uytterhoeven, L. "New relation between hardness and compressibility of minerals." Physics and Chemistry of Minerals 15.2 (1987): 191-195. Full Text
Yang, W, and Mortier, WJ. "The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines." Journal of the American Chemical Society 108.19 (September 1986): 5708-5711. Full Text
Yang, W, Parr, RG, and Lee, C. "Various functionals for the kinetic energy density of an atom or molecule." Physical Review A 34.6 (1986): 4586-4590. Full Text
Yang, W, and Harriman, JE. "Analysis of the kinetic energy functional in density functional theory." The Journal of Chemical Physics 84.6 (1986): 3320-3323.
Yang, W. "Gradient correction in Thomas-Fermi theory." Physical Review A 34.6 (1986): 4575-4585. Full Text
Yang, W, and Parr, RG. "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 82.20 (October 1985): 6723-6726. Full Text
Levy, M, Yang, W, and Parr, RG. "A new functional with homogeneous coordinate scaling in density functional theory: F[ρ, λ]." The Journal of Chemical Physics 83.5 (1985): 2334-2336.
Yang, W, Lee, C, and Ghosh, SK. "Molecular softness as the average of atomic softnesses: Companion principle to the geometric mean principle for electronegativity equalization." Journal of Physical Chemistry 89.25 (1985): 5412-5414.
