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

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

Tam, Eugenia S., et al. “Single-molecule conductance of pyridine-terminated dithienylethene switch molecules.Acs Nano, vol. 5, no. 6, June 2011, pp. 5115–23. Epmc, doi:10.1021/nn201199b. Full Text

Cui, Ganglong, and Weitao Yang. “Conical intersections in solution: formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method.The Journal of Chemical Physics, vol. 134, no. 20, May 2011, p. 204115. Epmc, doi:10.1063/1.3593390. Full Text

Shenvi, Neil, et al. “Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics.The Journal of Chemical Physics, vol. 134, no. 14, Apr. 2011, p. 144102. Epmc, doi:10.1063/1.3575588. Full Text

Lee, W., et al. “Full reconstruction of a vectorial protein folding pathway by atomic force microscopy and molecular dynamics simulations.” Journal of Biological Chemistry, vol. 286, no. 10, Mar. 2011. Scopus, doi:10.1074/jbc.A110.179697. Full Text