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 at Chapel Hill 1986

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

Yang, Weitao, et al. “Extension of many-body theory and approximate density functionals to fractional charges and fractional spins.The Journal of Chemical Physics, vol. 139, no. 10, Sept. 2013, p. 104114. Epmc, doi:10.1063/1.4817183. Full Text

Peng, Degao, et al. “Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles.The Journal of Chemical Physics, vol. 139, no. 10, Sept. 2013, p. 104112. Epmc, doi:10.1063/1.4820556. Full Text

Wang, Jun, and Weitao Yang. “Concerted proton transfer mechanism of Clostridium thermocellum ribose-5-phosphate isomerase.The Journal of Physical Chemistry. B, vol. 117, no. 32, Aug. 2013, pp. 9354–61. Epmc, doi:10.1021/jp404948c. Full Text

Shenvi, Neil, et al. “The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling.The Journal of Chemical Physics, vol. 139, no. 5, Aug. 2013, p. 054110. Epmc, doi:10.1063/1.4817184. Full Text

Steinmann, Stephan N., and Weitao Yang. “Wave function methods for fractional electrons.The Journal of Chemical Physics, vol. 139, no. 7, Aug. 2013, p. 074107. Epmc, doi:10.1063/1.4817849. Full Text

Virshup, Aaron M., et al. “Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds.Journal of the American Chemical Society, vol. 135, no. 19, May 2013, pp. 7296–303. Epmc, doi:10.1021/ja401184g. Full Text

Peng, Degao, and Weitao Yang. “Fukui function and response function for nonlocal and fractional systems.The Journal of Chemical Physics, vol. 138, no. 18, May 2013, p. 184108. Epmc, doi:10.1063/1.4803101. Full Text

Wu, Pan, et al. “Noncovalent Interaction Analysis in Fluctuating Environments.Journal of Chemical Theory and Computation, vol. 9, no. 5, May 2013, pp. 2226–34. Epmc, doi:10.1021/ct4001087. Full Text

Zheng, Xiao, et al. “A nonempirical scaling correction approach for density functional methods involving substantial amount of Hartree-Fock exchange.The Journal of Chemical Physics, vol. 138, no. 17, May 2013, p. 174105. Epmc, doi:10.1063/1.4801922. Full Text

De Vleeschouwer, Freija, et al. “Pushing the boundaries of intrinsically stable radicals: inverse design using the thiadiazinyl radical as a template.The Journal of Organic Chemistry, vol. 78, no. 7, Apr. 2013, pp. 3151–58. Epmc, doi:10.1021/jo400101d. Full Text