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

Hu, X., et al. “Predicting the frequency dispersion of electronic hyperpolarizabilities on the basis of absorption data and thomas-kuhn sum rules.” Journal of Physical Chemistry C, vol. 114, no. 5, Feb. 2010, pp. 2349–59. Scopus, doi:10.1021/jp911556x. Full Text Open Access Copy

Zeng, Xiancheng, et al. “Equilibrium sampling for biomolecules under mechanical tension.Biophysical Journal, vol. 98, no. 4, Feb. 2010, pp. 733–40. Epmc, doi:10.1016/j.bpj.2009.11.004. Full Text

Hu, Xiangqian, and Weitao Yang. “Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.The Journal of Chemical Physics, vol. 132, no. 5, Feb. 2010, p. 054109. Epmc, doi:10.1063/1.3304922. Full Text Open Access Copy

Cui, Ganglong, et al. “Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals.Physical Chemistry Chemical Physics : Pccp, vol. 12, no. 2, Jan. 2010, pp. 416–21. Epmc, doi:10.1039/b916688b. Full Text Open Access Copy

Rinderspacher, B. Christopher, et al. “Discrete Optimization of Electronic Hyperpolarizabilities in a Chemical Subspace.Journal of Chemical Theory and Computation, vol. 5, no. 12, Dec. 2009, pp. 3321–29. Epmc, doi:10.1021/ct900325p. Full Text

Hu, X., et al. “Emergent strategies for inverse molecular design.” Science in China, Series B: Chemistry, vol. 52, no. 11, Nov. 2009, pp. 1769–76. Scopus, doi:10.1007/s11426-009-0260-3. Full Text

Hu, Xiangqian, et al. “A gradient-directed Monte Carlo method for global optimization in a discrete space: application to protein sequence design and folding.The Journal of Chemical Physics, vol. 131, no. 15, Oct. 2009, p. 154117. Epmc, doi:10.1063/1.3236834. Full Text

Yang, Weitao. “Free energies and mechanisms of chemical reactions in enzymes and in solution with QMMM minimum free energy path.” Abstracts of Papers of the American Chemical Society, vol. 238, AMER CHEMICAL SOC, Aug. 2009.

Balabin, Ilya A., et al. “Modeling allosteric regulation in GPCRs: Toward rational structure-based drug design.” Abstracts of Papers of the American Chemical Society, vol. 238, AMER CHEMICAL SOC, Aug. 2009.

Balabin, Ilya A., et al. “Coarse-grained modeling of allosteric regulation in protein receptors.Proceedings of the National Academy of Sciences of the United States of America, vol. 106, no. 34, Aug. 2009, pp. 14253–58. Epmc, doi:10.1073/pnas.0901811106. Full Text