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

Jiang, N., et al. “Design of coupled porphyrin chromophores with unusually large hyperpolarizabilities.” Journal of Physical Chemistry C, vol. 116, no. 17, May 2012, pp. 9724–33. Scopus, doi:10.1021/jp2115065. Full Text

Yang, Weitao, et al. “Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory.The Journal of Chemical Physics, vol. 136, no. 20, May 2012, p. 204111. Epmc, doi:10.1063/1.3702391. Full Text

Mori-Sánchez, P., et al. “Failure of the random-phase-approximation correlation energy.” Physical Review a  Atomic, Molecular, and Optical Physics, vol. 85, no. 4, Apr. 2012. Scopus, doi:10.1103/PhysRevA.85.042507. Full Text

Yang, Weitao, et al. “Analytical evaluation of Fukui functions and real-space linear response function.The Journal of Chemical Physics, vol. 136, no. 14, Apr. 2012, p. 144110. Epmc, doi:10.1063/1.3701562. Full Text

Lee, Whasil, et al. “Mechanical anisotropy of ankyrin repeats.Biophys J, vol. 102, no. 5, Mar. 2012, pp. 1118–26. Pubmed, doi:10.1016/j.bpj.2012.01.046. Full Text

Sun, Zhigang, et al. “Higher-order split operator schemes for solving the Schrödinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering calculations.Physical Chemistry Chemical Physics : Pccp, vol. 14, no. 6, Feb. 2012, pp. 1827–45. Epmc, doi:10.1039/c1cp22790d. Full Text

Yang, W., et al. “Insight and progress in density functional theory.” Aip Conference Proceedings, vol. 1504, Jan. 2012, pp. 605–06. Scopus, doi:10.1063/1.4771769. Full Text

Cohen, A. J., et al. “Challenges for density functional theory.” Chemical Reviews, vol. 112, no. 1, 2012, pp. 289–320. Scival, doi:10.1021/cr200107z. Full Text

Zhang, J., et al. “Modeling structural coordination and ligand binding in zinc proteins with a polarizable potential.” Journal of Chemical Theory and Computation, vol. 8, no. 4, 2012, pp. 1314–24. Scival, doi:10.1021/ct200812y. Full Text

Cho, J., et al. “Sulfur-doped zinc oxide (ZnO) Nanostars: Synthesis and simulation of growth mechanism.” Nano Research, vol. 5, no. 1, 2012, pp. 20–26. Scival, doi:10.1007/s12274-011-0180-3. Full Text