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

Su, Neil Qiang, et al. “Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals.The Journal of Physical Chemistry. A, vol. 118, no. 39, Oct. 2014, pp. 9201–11. Epmc, doi:10.1021/jp5029992. Full Text

Yang, Yang, et al. “Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies.” The Journal of Chemical Physics, vol. 141, no. 12, AIP Publishing, Sept. 2014, pp. 124104–124104. Crossref, doi:10.1063/1.4895792. Full Text

Li, Y., et al. “Shifting electronic structure by inherent tension in molecular bottlebrushes with polythiophene backbones.” Acs Macro Letters, vol. 3, no. 8, Aug. 2014, pp. 738–42. Scopus, doi:10.1021/mz5003323. Full Text

Shenvi, Neil, et al. “Tensor hypercontracted ppRPA: reducing the cost of the particle-particle random phase approximation from O(r(6)) to O(r(4)).The Journal of Chemical Physics, vol. 141, no. 2, July 2014, p. 024119. Epmc, doi:10.1063/1.4886584. 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

Peng, Degao, et al. “Linear-response time-dependent density-functional theory with pairing fields.The Journal of Chemical Physics, vol. 140, no. 18, May 2014, p. 18A522. Epmc, doi:10.1063/1.4867540. Full Text

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

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