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, Du, et al. “Dynamical second-order Bethe-Salpeter equation kernel: a method for electronic excitation beyond the adiabatic approximation.The Journal of Chemical Physics, vol. 139, no. 15, Oct. 2013, p. 154109. Epmc, doi:10.1063/1.4824907. Full Text

Jin, Yingdi, et al. “Contributions of Pauli repulsions to the energetics and physical properties computed in QM/MM methods.Journal of Computational Chemistry, vol. 34, no. 27, Oct. 2013, pp. 2380–88. Epmc, doi:10.1002/jcc.23401. Full Text

Van Aggelen, H., et al. “Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random-phase approximation.” Physical Review a  Atomic, Molecular, and Optical Physics, vol. 88, no. 3, Sept. 2013. Scopus, doi:10.1103/PhysRevA.88.030501. Full Text

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