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

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, p. 8708. Scopus, doi:10.1074/jbc.A110.179697. Full Text

Contreras-García, Julia, et al. “NCIPLOT: a program for plotting non-covalent interaction regions.Journal of Chemical Theory and Computation, vol. 7, no. 3, Mar. 2011, pp. 625–32. Epmc, doi:10.1021/ct100641a. Full Text

Ess, Daniel H., et al. “Singlet-triplet energy gaps for diradicals from fractional-spin density-functional theory.The Journal of Physical Chemistry. A, vol. 115, no. 1, Jan. 2011, pp. 76–83. Epmc, doi:10.1021/jp109280y. Full Text

Hu, Xiangqian, et al. “Autocatalytic intramolecular isopeptide bond formation in gram-positive bacterial pili: a QM/MM simulation.Journal of the American Chemical Society, vol. 133, no. 3, Jan. 2011, pp. 478–85. Epmc, doi:10.1021/ja107513t. Full Text

Sun, Zhigang, and Weitao Yang. “Communication: An exact short-time solver for the time-dependent Schrödinger equation.The Journal of Chemical Physics, vol. 134, no. 4, Jan. 2011, p. 041101. Epmc, doi:10.1063/1.3549570. Full Text

Lee, Whasil, et al. “Full reconstruction of a vectorial protein folding pathway by atomic force microscopy and molecular dynamics simulations.J Biol Chem, vol. 285, no. 49, Dec. 2010, pp. 38167–72. Pubmed, doi:10.1074/jbc.M110.179697. Full Text

Cui, G., and W. Yang. “Challenges with range-separated exchange-correlation functionals in time-dependent density functional theory calculations.” Molecular Physics, vol. 108, no. 19–20, Oct. 2010, pp. 2745–50. Scopus, doi:10.1080/00268976.2010.523442. Full Text

Johnson, Erin R., et al. “Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness.The Journal of Chemical Physics, vol. 133, no. 16, Oct. 2010, p. 164107. Epmc, doi:10.1063/1.3497190. Full Text Open Access Copy