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
Cohen, Aron J., et al. “Second-Order Perturbation Theory with Fractional Charges and Fractional Spins.” Journal of Chemical Theory and Computation, vol. 5, no. 4, Apr. 2009, pp. 786–92. Epmc, doi:10.1021/ct8005419. Full Text
Hu, Hao, and Weitao Yang. “Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes.” Theochem, vol. 898, no. 1–3, Mar. 2009, pp. 17–30. Epmc, doi:10.1016/j.theochem.2008.12.025. Full Text
Ke, San-Huang, et al. “Thermopower of molecular junctions: an ab initio study.” Nano Letters, vol. 9, no. 3, Mar. 2009, pp. 1011–14. Epmc, doi:10.1021/nl8031229. Full Text
Mori-Sánchez, Paula, et al. “Discontinuous nature of the exchange-correlation functional in strongly correlated systems.” Physical Review Letters, vol. 102, no. 6, Feb. 2009, p. 066403. Epmc, doi:10.1103/physrevlett.102.066403. Full Text
Cohen, A. J., et al. “Second-order perturbation theory with fractional charges and fractional spins.” Journal of Chemical Theory and Computation, vol. 5, no. 5, 2009, pp. 786–92.
Hu, Hao, et al. “Mechanism of OMP decarboxylation in orotidine 5'-monophosphate decarboxylase.” Journal of the American Chemical Society, vol. 130, no. 44, Nov. 2008, pp. 14493–503. Epmc, doi:10.1021/ja801202j. Full Text
Balamurugan, D., et al. “Exploring chemical space with discrete, gradient, and hybrid optimization methods.” The Journal of Chemical Physics, vol. 129, no. 17, Nov. 2008, p. 174105. Epmc, doi:10.1063/1.2987711. Full Text
Johnson, Erin R., et al. “Delocalization errors in density functionals and implications for main-group thermochemistry.” The Journal of Chemical Physics, vol. 129, no. 20, Nov. 2008, p. 204112. Epmc, doi:10.1063/1.3021474. Full Text
Keinan, Shahar, et al. “Molecular design of porphyrin-based nonlinear optical materials.” The Journal of Physical Chemistry. A, vol. 112, no. 47, Nov. 2008, pp. 12203–07. Epmc, doi:10.1021/jp806351d. Full Text
Heaton-Burgess, Tim, and Weitao Yang. “Optimized effective potentials from arbitrary basis sets.” The Journal of Chemical Physics, vol. 129, no. 19, Nov. 2008, p. 194102. Epmc, doi:10.1063/1.2982799. Full Text
