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 - Chapel Hill 1986

B.S., Peking University (China) 1982

Research Areas:
Theoretical, Physical

Yang, Weitao. “Preface: Special topic on advances in density functional theory.The Journal of Chemical Physics, vol. 140, no. 18, May 2014, p. 18A101. Epmc, doi:10.1063/1.4872309. Full Text

Chaudret, Robin, et al. “Revisiting H2O Nucleation around Au(+) and Hg(2+): The Peculiar "Pseudo-Soft" Character of the Gold Cation.Journal of Chemical Theory and Computation, vol. 10, no. 5, May 2014, pp. 1900–09. Epmc, doi:10.1021/ct4006135. Full Text

van Aggelen, Helen, et al. “Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation.The Journal of Chemical Physics, vol. 140, no. 18, May 2014, p. 18A511. Epmc, doi:10.1063/1.4865816. Full Text

Yu, Y., et al. “Layer-dependent electrocatalysis of MoS2 for hydrogen evolution.” Nano Letters, vol. 14, no. 2, Feb. 2014, pp. 553–58. Scopus, doi:10.1021/nl403620g. Full Text

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, p. 224105. 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, p. 174110. Epmc, doi:10.1063/1.4828728. 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

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

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