Weitao Yang

Weitao Yang

Philip Handler Distinguished Professor of Chemistry

Professor of Chemistry

Professor in the Department of Physics (Secondary)

Faculty Network Member of The Energy Initiative

Office Location: 
5310 French Family Science Center, Durham, NC 27708
Front Office Address: 
Box 90346, Durham, NC 27708-0346
(919) 660-1562


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.

Education & Training

  • Ph.D., University of North Carolina - Chapel Hill 1986

  • B.S., Peking University (China) 1982

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.