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

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

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.

Zheng, Xiao, et al. “Improving band gap prediction in density functional theory from molecules to solids.Physical Review Letters, vol. 107, no. 2, July 2011, p. 026403. Epmc, doi:10.1103/physrevlett.107.026403. Full Text

Shenvi, Neil, et al. “Phase-corrected surface hopping: correcting the phase evolution of the electronic wavefunction.The Journal of Chemical Physics, vol. 135, no. 2, July 2011, p. 024101. Epmc, doi:10.1063/1.3603447. Full Text