Faculty Profiles

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

Overview

Education:

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

B.S., Peking University (China) 1982

Research Areas:
Theoretical, Physical

Franks, Andrew T., et al. “Characterization of a photoswitching chelator with light-modulated geometric, electronic, and metal-binding properties..” Inorganic Chemistry, vol. 53, no. 3, Feb. 2014, pp. 1397–405. Epmc, doi:10.1021/ic402221x. Full Text

Yang, Yang, et al. “Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation..” The Journal of Chemical Physics, vol. 139, no. 22, Dec. 2013. Epmc, doi:10.1063/1.4834875. Full Text

Yang, Yang, et al. “Benchmark tests and spin adaptation for the particle-particle random phase approximation..” The Journal of Chemical Physics, vol. 139, no. 17, Nov. 2013. Epmc, doi:10.1063/1.4828728. Full Text

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. 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

Peng, Liang, et al. “Effective preconditioning for ab initio ground state energy minimization with non-orthogonal localized molecular orbitals..” Physical Chemistry Chemical Physics : Pccp, vol. 15, no. 37, Oct. 2013, pp. 15518–27. Epmc, doi:10.1039/c3cp52989d. 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. 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. 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

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