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 - Chapel Hill 1986

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

Scholl, Z. N., et al. “Erratum: Chaperones rescue luciferase folding by separating its domains (Journal of Biological Chemistry (2014) 289 (28607-28618) DOI: 10.1074/jbc.A114.582049).” Journal of Biological Chemistry, vol. 290, no. 2, Jan. 2015, p. 883. Scopus, doi:10.1074/jbc.A114.582049. Full Text

Zhang, Du, et al. “Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation.Physical Chemistry Chemical Physics : Pccp, vol. 17, no. 2, Jan. 2015, pp. 1025–38. Epmc, doi:10.1039/c4cp04109g. Full Text

Peng, Degao, et al. “Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations.The Journal of Chemical Physics, vol. 141, no. 21, Dec. 2014, p. 214102. Epmc, doi:10.1063/1.4901716. Full Text

Guo, Hua, et al. “A tribute to Guosen Yan.” Theoretical Chemistry Accounts, vol. 133, no. 12, Springer Science and Business Media LLC, Dec. 2014. Crossref, doi:10.1007/s00214-014-1581-7. Full Text

Scholl, Zackary N., et al. “Chaperones rescue luciferase folding by separating its domains.The Journal of Biological Chemistry, vol. 289, no. 41, Oct. 2014, pp. 28607–18. Epmc, doi:10.1074/jbc.m114.582049. Full Text

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