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
Johnson, Erin R., et al. “Revealing noncovalent interactions.” Journal of the American Chemical Society, vol. 132, no. 18, May 2010, pp. 6498–506. Epmc, doi:10.1021/ja100936w. Full Text Open Access Copy
Chen, Zuofeng, et al. “Concerted O atom-proton transfer in the O-O bond forming step in water oxidation.” Proceedings of the National Academy of Sciences of the United States of America, vol. 107, no. 16, Apr. 2010, pp. 7225–29. Epmc, doi:10.1073/pnas.1001132107. Full Text
Hammill, Jared T., et al. “Synthesis and chemical diversity analysis of bicyclo[3.3.1]non-3-en-2-ones.” Tetrahedron, vol. 66, no. 31, Mar. 2010, pp. 5852–62. Epmc, doi:10.1016/j.tet.2010.04.112. Full Text
Hu, Hao, and Weitao Yang. “Elucidating solvent contributions to solution reactions with ab initio QM/MM methods.” The Journal of Physical Chemistry. B, vol. 114, no. 8, Mar. 2010, pp. 2755–59. Epmc, doi:10.1021/jp905886q. Full Text Open Access Copy
Zheng, Xiao, et al. “Conductive junctions with parallel graphene sheets.” The Journal of Chemical Physics, vol. 132, no. 11, Mar. 2010, p. 114703. Epmc, doi:10.1063/1.3357416. Full Text Open Access Copy
Hu, X., et al. “Predicting the frequency dispersion of electronic hyperpolarizabilities on the basis of absorption data and thomas-kuhn sum rules.” Journal of Physical Chemistry C, vol. 114, no. 5, Feb. 2010, pp. 2349–59. Scopus, doi:10.1021/jp911556x. Full Text Open Access Copy
Zeng, Xiancheng, et al. “Equilibrium sampling for biomolecules under mechanical tension.” Biophysical Journal, vol. 98, no. 4, Feb. 2010, pp. 733–40. Epmc, doi:10.1016/j.bpj.2009.11.004. Full Text
Hu, Xiangqian, and Weitao Yang. “Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.” The Journal of Chemical Physics, vol. 132, no. 5, Feb. 2010, p. 054109. Epmc, doi:10.1063/1.3304922. Full Text Open Access Copy
Cui, Ganglong, et al. “Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals.” Physical Chemistry Chemical Physics : Pccp, vol. 12, no. 2, Jan. 2010, pp. 416–21. Epmc, doi:10.1039/b916688b. Full Text Open Access Copy
Rinderspacher, B. Christopher, et al. “Discrete Optimization of Electronic Hyperpolarizabilities in a Chemical Subspace.” Journal of Chemical Theory and Computation, vol. 5, no. 12, Dec. 2009, pp. 3321–29. Epmc, doi:10.1021/ct900325p. Full Text
