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

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

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

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.

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