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

Goj, L. A., et al. “Dramatic effect of homoallylic substitution on the rate of palladium-catalyzed diene cycloisomerization.” Journal of Organometallic Chemistry, vol. 687, no. 2, Dec. 2003, pp. 498–507. Scopus, doi:10.1016/j.jorganchem.2003.09.046. Full Text

Mori-Sánchez, P., et al. “Accurate polymer polarizabilities with exact exchange density-functional theory.” Journal of Chemical Physics, vol. 119, no. 21, Dec. 2003, pp. 11001–04. Scopus, doi:10.1063/1.1630011. Full Text

WU, Q. I. N., and W. E. I. T. A. O. YANG. “ALGEBRAIC EQUATION AND ITERATIVE OPTIMIZATION FOR THE OPTIMIZED EFFECTIVE POTENTIAL IN DENSITY FUNCTIONAL THEORY.” Journal of Theoretical and Computational Chemistry, vol. 02, no. 04, World Scientific Pub Co Pte Lt, Dec. 2003, pp. 627–38. Crossref, doi:10.1142/s0219633603000690. Full Text

Jiang, H., et al. “Density-functional theory simulation of large quantum dots.” Physical Review B  Condensed Matter and Materials Physics, vol. 68, no. 16, Oct. 2003. Scopus, doi:10.1103/PhysRevB.68.165337. Full Text

Ke, San-Huang, et al. “Addition energies of fullerenes and carbon nanotubes as quantum dots: the role of symmetry.Physical Review Letters, vol. 91, no. 11, Sept. 2003, p. 116803. Epmc, doi:10.1103/physrevlett.91.116803. Full Text

Wu, Q., et al. “Density-functional theory calculations with correct long-range potentials.” Journal of Chemical Physics, vol. 119, no. 6, Aug. 2003, pp. 2978–90. Scopus, doi:10.1063/1.1590631. Full Text

Cisneros, G. Andrés, et al. “Ab initio QM/MM study shows there is no general acid in the reaction catalyzed by 4-oxalocrotonate tautomerase.Journal of the American Chemical Society, vol. 125, no. 34, Aug. 2003, pp. 10384–93. Epmc, doi:10.1021/ja029672a. Full Text

Wu, Q., and W. Yang. “A direct optimization method for calculating density functionals and exchange-correlation potentials from electron densities.” Journal of Chemical Physics, vol. 118, no. 6, Feb. 2003, pp. 2498–509. Scopus, doi:10.1063/1.1535422. Full Text

Hasegawa, J. Y., et al. “Energetics of the electron transfer from bacteriopheophytin to ubiquinone in the photosynthetic reaction center for Rhodopseudomonas viridis: Theoretical study.” Journal of Physical Chemistry B, vol. 107, no. 3, Jan. 2003, pp. 838–47. Scopus, doi:10.1021/jp022334b. Full Text