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, T. S., et al. “Linear-scaling semiempirical quantum calculations for macromolecules.” Journal of Chemical Physics, vol. 105, no. 7, Aug. 1996, pp. 2744–50. Scopus, doi:10.1063/1.472136. Full Text
Ni, H., et al. “Density-functional study of the geometries, stabilities, and bond energies of group III-V (13-15) four-membered-ring compounds.” Journal of the American Chemical Society, vol. 118, no. 24, June 1996, pp. 5732–36. Scopus, doi:10.1021/ja951706+. Full Text
Pérez-Jordá, J. M., and W. Yang. “A concise redefinition of the solid spherical harmonics and its use in fast multipole methods.” Journal of Chemical Physics, vol. 104, no. 20, May 1996, pp. 8003–06. Scopus, doi:10.1063/1.471517. Full Text
Zhu, T., et al. “Structure of solid-state systems from embedded-cluster calculations: A divide-and-conquer approach.” Physical Review. B, Condensed Matter, vol. 53, no. 19, May 1996, pp. 12713–24. Epmc, doi:10.1103/physrevb.53.12713. Full Text
York, D. M., and W. Yang. “A chemical potential equalization method for molecular simulations.” Journal of Chemical Physics, vol. 104, no. 1, Jan. 1996, pp. 159–72. Scopus, doi:10.1063/1.470886. Full Text
Pérez-Jordá, J. M., and W. Yang. “A simple O(N log N) algorithm for the rapid evaluation of particle-particle interactions.” Chemical Physics Letters, vol. 247, no. 4–6, Dec. 1995, pp. 484–90. Scopus, doi:10.1016/S0009-2614(95)01235-4. Full Text
Pérez-Jorda, J. M., and W. Yang. “An algorithm for 3D numerical integration that scales linearly with the size of the molecule.” Chemical Physics Letters, vol. 241, no. 4, July 1995, pp. 469–76. Scopus, doi:10.1016/0009-2614(95)00665-Q. Full Text
Wei, P., and W. Yang. “Structure and stability of molybdenum carbide clusters (MoC4)n (n=1 to 4) and their anions.” Physical Review. B, Condensed Matter, vol. 51, no. 11, Mar. 1995, pp. 7224–30. Epmc, doi:10.1103/physrevb.51.7224. Full Text
York, D. M., et al. “Toward the Accurate Modeling of DNA: The Importance of Long-Range Electrostatics.” Journal of the American Chemical Society, vol. 117, no. 17, Jan. 1995, pp. 5001–02. Scopus, doi:10.1021/ja00122a034. Full Text
Zhao, Q., and W. Yang. “Analytical energy gradients and geometry optimization in the divide-and-conquer method for large molecules.” The Journal of Chemical Physics, vol. 102, no. 24, Jan. 1995, pp. 9598–603. Scopus, doi:10.1063/1.468776. Full Text
