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

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

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

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

Shenvi, Neil, and Weitao Yang. “An algebraic operator approach to electronic structure.The Journal of Chemical Physics, vol. 135, no. 24, Dec. 2011, p. 244111. Epmc, doi:10.1063/1.3671388. Full Text

Contreras-García, Julia, et al. “Analysis of hydrogen-bond interaction potentials from the electron density: integration of noncovalent interaction regions.The Journal of Physical Chemistry. A, vol. 115, no. 45, Nov. 2011, pp. 12983–90. Epmc, doi:10.1021/jp204278k. Full Text

Wu, Pan, et al. “λ-Meta Dynamics Approach To Compute Absolute Solvation Free Energy.The Journal of Physical Chemistry Letters, vol. 2, no. 17, Sept. 2011, pp. 2099–103. Epmc, doi:10.1021/jz200808x. Full Text

Lin, X., et al. “Catalytic mechanism for single-site water oxidation process: A theoretical study.” Acs National Meeting Book of Abstracts, Aug. 2011.