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
Lee, T. S., et al. “A new definition of atomic charges based on a variational principle for the electrostatic potential energy.” The Journal of Chemical Physics, vol. 102, no. 19, Jan. 1995, pp. 7549–56. Scopus, doi:10.1063/1.469086. Full Text
Yang, W., and T. S. Lee. “A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules.” The Journal of Chemical Physics, vol. 103, no. 13, Jan. 1995, pp. 5674–78. Scopus, doi:10.1063/1.470549. 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
Parr, R. G., and W. Yang. “Density-functional theory of the electronic structure of molecules.” Annual Review of Physical Chemistry, vol. 46, Jan. 1995, pp. 701–28. Epmc, doi:10.1146/annurev.pc.46.100195.003413. Full Text
Lu, J. P., and W. Yang. “Shape of large single- and multiple-shell fullerenes.” Physical Review. B, Condensed Matter, vol. 49, no. 16, Apr. 1994, pp. 11421–24. Epmc, doi:10.1103/physrevb.49.11421. Full Text
York, D., et al. “Density-functional calculations of the structure and stability of C240.” Physical Review. B, Condensed Matter, vol. 49, no. 12, Mar. 1994, pp. 8526–28. Epmc, doi:10.1103/physrevb.49.8526. Full Text
York, D., and W. Yang. “The fast Fourier Poisson method for calculating Ewald sums.” The Journal of Chemical Physics, vol. 101, no. 4, Jan. 1994, pp. 3298–300. Scopus, doi:10.1063/1.467576. Full Text
Zhu, T., and W. Yang. “Structure of the ammonia dimer studied by density functional theory.” International Journal of Quantum Chemistry, vol. 49, no. 5, Jan. 1994, pp. 613–23. Scopus, doi:10.1002/qua.560490507. Full Text
Bemish, R. J., et al. “The Ar-C2H2 intermolecular potential from high resolution spectroscopy and ab initio theory: A case for multicenter interactions.” The Journal of Chemical Physics, vol. 99, no. 11, Jan. 1993, pp. 8585–98. Scopus, doi:10.1063/1.465582. Full Text
