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

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

Hu, Xiangqian, et al. “A gradient-directed Monte Carlo approach for protein design.Journal of Computational Chemistry, vol. 31, no. 11, Aug. 2010, pp. 2164–68. Epmc, doi:10.1002/jcc.21506. Full Text

Cui, Ganglong, et al. “Efficient construction of nonorthogonal localized molecular orbitals in large systems.The Journal of Physical Chemistry. A, vol. 114, no. 33, Aug. 2010, pp. 8878–83. Epmc, doi:10.1021/jp1027838. Full Text Open Access Copy

Ke, San-Huang, et al. “Time-dependent transport through molecular junctions.The Journal of Chemical Physics, vol. 132, no. 23, June 2010, p. 234105. Epmc, doi:10.1063/1.3435351. Full Text Open Access Copy

Heaton-Burgess, Tim, and Weitao Yang. “Structural manifestation of the delocalization error of density functional approximations: C(4N+2) rings and C(20) bowl, cage, and ring isomers.The Journal of Chemical Physics, vol. 132, no. 23, June 2010, p. 234113. Epmc, doi:10.1063/1.3445266. Full Text Open Access Copy