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
Zhang, DaDi, et al. “Orbital relaxation effects on Kohn-Sham frontier orbital energies in density functional theory.” The Journal of Chemical Physics, vol. 142, no. 15, Apr. 2015, p. 154113. Epmc, doi:10.1063/1.4918347. Full Text
Li, Shaopeng, et al. “Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals.” Journal of Chemical Theory and Computation, vol. 11, no. 3, Mar. 2015, pp. 923–31. Epmc, doi:10.1021/ct500889k. Full Text
Rupakheti, Chetan, et al. “Strategy to discover diverse optimal molecules in the small molecule universe.” Journal of Chemical Information and Modeling, vol. 55, no. 3, Mar. 2015, pp. 529–37. Epmc, doi:10.1021/ci500749q. Full Text
Scholl, Zackary N., et al. “Direct observation of multimer stabilization in the mechanical unfolding pathway of a protein undergoing oligomerization.” Acs Nano, vol. 9, no. 2, Feb. 2015, pp. 1189–97. Epmc, doi:10.1021/nn504686f. Full Text
Li, Chen, et al. “Local scaling correction for reducing delocalization error in density functional approximations.” Physical Review Letters, vol. 114, no. 5, Feb. 2015, p. 053001. Epmc, doi:10.1103/physrevlett.114.053001. Full Text
Scholl, Z. N., et al. “Erratum: Chaperones rescue luciferase folding by separating its domains (Journal of Biological Chemistry (2014) 289 (28607-28618) DOI: 10.1074/jbc.A114.582049).” Journal of Biological Chemistry, vol. 290, no. 2, Jan. 2015, p. 883. Scopus, doi:10.1074/jbc.A114.582049. Full Text
Zhang, Du, et al. “Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation.” Physical Chemistry Chemical Physics : Pccp, vol. 17, no. 2, Jan. 2015, pp. 1025–38. Epmc, doi:10.1039/c4cp04109g. Full Text
Peng, Degao, et al. “Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations.” The Journal of Chemical Physics, vol. 141, no. 21, Dec. 2014, p. 214102. Epmc, doi:10.1063/1.4901716. Full Text
Guo, Hua, et al. “A tribute to Guosen Yan.” Theoretical Chemistry Accounts, vol. 133, no. 12, Springer Science and Business Media LLC, Dec. 2014. Crossref, doi:10.1007/s00214-014-1581-7. Full Text
Scholl, Zackary N., et al. “Chaperones rescue luciferase folding by separating its domains.” The Journal of Biological Chemistry, vol. 289, no. 41, Oct. 2014, pp. 28607–18. Epmc, doi:10.1074/jbc.m114.582049. Full Text
