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 at Chapel Hill 1986

B.S., Peking University (China) 1982

Research Areas:
Theoretical, Physical

Zheng, X., et al. “Scaling correction approaches for reducing delocalization error in density functional approximations.” Science China Chemistry, vol. 58, no. 12, Dec. 2015, pp. 1825–44. Scopus, doi:10.1007/s11426-015-5501-z. Full Text

Yang, Yang, et al. “Singlet-triplet energy gaps for diradicals from particle-particle random phase approximation.The Journal of Physical Chemistry. A, vol. 119, no. 20, May 2015, pp. 4923–32. Epmc, doi:10.1021/jp512727a. Full Text

Zhang, DaDi, et al. “Orbital relaxation effects on Kohn-Sham frontier orbital energies in density functional theory.The Journal of Chemical Physics, vol. 142, no. 15, Apr. 2015, p. 154113. Epmc, doi:10.1063/1.4918347. Full Text

Rupakheti, Chetan, et al. “Strategy to discover diverse optimal molecules in the small molecule universe.Journal of Chemical Information and Modeling, vol. 55, no. 3, Mar. 2015, pp. 529–37. Epmc, doi:10.1021/ci500749q. Full Text

Li, Shaopeng, et al. “Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals.Journal of Chemical Theory and Computation, vol. 11, no. 3, Mar. 2015, pp. 923–31. Epmc, doi:10.1021/ct500889k. Full Text

Scholl, Zackary N., et al. “Direct observation of multimer stabilization in the mechanical unfolding pathway of a protein undergoing oligomerization.Acs Nano, vol. 9, no. 2, Feb. 2015, pp. 1189–97. Epmc, doi:10.1021/nn504686f. Full Text

Li, Chen, et al. “Local scaling correction for reducing delocalization error in density functional approximations.Physical Review Letters, vol. 114, no. 5, Feb. 2015, p. 053001. Epmc, doi:10.1103/physrevlett.114.053001. Full Text

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