Philip Handler Distinguished Professor of Chemistry
Professor of Chemistry
Professor in the Department of Physics (Secondary)
Faculty Network Member of The Energy Initiative
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.
Wu, Q., and W. Yang. “Empirical correction to density functional theory for van der Waals interactions.” Journal of Chemical Physics, vol. 116, no. 2, Jan. 2002, pp. 515–24. Scopus, doi:10.1063/1.1424928. Full Text
Liu, H., et al. “Quantum mechanics simulation of protein dynamics on long timescale.” Proteins, vol. 44, no. 4, Sept. 2001, pp. 484–89. Epmc, doi:10.1002/prot.1114. Full Text
Baik, M. H., et al. “Using density functional theory to design DNA base analogues with low oxidation potentials.” Journal of Physical Chemistry B, vol. 105, no. 27, July 2001, pp. 6437–44. Scopus, doi:10.1021/jp010643g. Full Text
Enkvist, C., et al. “Density functional study of a weakly hydrogen-bonded benzene-ammonia complex: The importance of the exchange functional.” International Journal of Quantum Chemistry, vol. 79, no. 5, Sept. 2000, pp. 325–29. Scopus, doi:10.1002/1097-461X(2000)79:5<325::AID-QUA6>3.0.CO;2-B. Full Text
Liu, H., et al. “How is the active site of enolase organized to catalyze two different reaction steps?” Journal of the American Chemical Society, vol. 122, no. 28, July 2000, pp. 6560–70. Scopus, doi:10.1021/ja9936619. Full Text
Yang, W., et al. “Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory.” Physical Review Letters, vol. 84, no. 22, May 2000, pp. 5172–75. Epmc, doi:10.1103/physrevlett.84.5172. Full Text
Zhang, Y., et al. “Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combined ab initio QM/MM potential energy surface.” Journal of Chemical Physics, vol. 112, no. 8, Feb. 2000, pp. 3483–92. Scopus, doi:10.1063/1.480503. Full Text
Liu, S., et al. “Nonorthogonal localized molecular orbitals in electronic structure theory.” Journal of Chemical Physics, vol. 112, no. 4, Jan. 2000, pp. 1634–44. Scopus, doi:10.1063/1.480730. Full Text
Enkvist, Christer, et al. “Density Functional Study of A Weakly Hydrogen Bonded System: the Benzene-Ammonia Complex.” The International Journal of Quantum Chemistry, vol. 79, 2000, pp. 325–29.
Liu, Haiyan, et al. “How is the active-site of enolase organized to achieve overall efficiency in catalyzing a two step reaction.” J. Am. Chem. Soc., vol. 122, 2000.