Faculty Profiles

Weitao Yang
Philip Handler Distinguished Professor of Chemistry
5310 French Family Science Center, Durham, NC 27708
(919) 660-1562
(919) 660-1605



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

B.S., Peking University (China) 1982

Research Areas:
Theoretical, Physical

Zhang, Y., et al. “A pseudobond approach to combining quantum mechanical and molecular mechanical methods.” Journal of Chemical Physics, vol. 110, no. 1, Dec. 1999, pp. 46–54. Scopus, doi:10.1063/1.478083. Full Text

Lewis, J. P., et al. “A Linear-Scaling Quantum Mechanical Investigation of Cytidine Deaminase.” Journal of Computational Physics, vol. 151, no. 1, May 1999, pp. 242–63. Scopus, doi:10.1006/jcph.1999.6219. Full Text

Zhang, Yingkai, et al. “A psuedo-bond approach to combining quantum mechanical and molecular mechanical methods.” J. Chem. Phys., vol. 110, 1999, pp. 46–54.

Little, S. B., et al. “A comparison of calculated and experimental geometries for crowded polycyclic aromatic hydrocarbons and their metabolites.” Polycyclic Aromatic Compounds, vol. 1999, no. 14–15, Jan. 1999, pp. 53–61. Scopus, doi:10.1080/10406639908019111. Full Text

Yang, W. “Generalized adiabatic connection in density functional theory.” Journal of Chemical Physics, vol. 109, no. 23, Dec. 1998, pp. 10107–10. Scopus, doi:10.1063/1.477701. Full Text

Zhang, Y., and W. Yang. “A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons.” Journal of Chemical Physics, vol. 109, no. 7, Dec. 1998, pp. 2604–08. Scopus, doi:10.1063/1.476859. Full Text

Yang, W. T., et al. “Special issue: Symposium on density functional and applications (Part I of II) - Introduction.” International Journal of Quantum Chemistry, vol. 69, no. 3, JOHN WILEY & SONS INC, Aug. 1998, pp. 227–227.

Pan, W., et al. “Parallel implementation of divide-and-conquer semiempirical quantum chemistry calculations.” Journal of Computational Chemistry, vol. 19, no. 9, July 1998, pp. 1101–09. Scopus, doi:10.1002/(SICI)1096-987X(19980715)19:9<1101::AID-JCC10>3.0.CO;2-8. Full Text

Lewis, J. P., et al. “Active species for the ground-state complex of cytidine deaminase: A linear-scaling quantum mechanical investigation.” Journal of the American Chemical Society, vol. 120, no. 22, June 1998, pp. 5407–10. Scopus, doi:10.1021/ja973522w. Full Text