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

Lu, Zhenyu, and Weitao Yang. “Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.The Journal of Chemical Physics, vol. 121, no. 1, July 2004, pp. 89–100. Epmc, doi:10.1063/1.1757436. Full Text

Liu, Haiyan, et al. “Parallel iterative reaction path optimization in ab initio quantum mechanical/molecular mechanical modeling of enzyme reactions.The Journal of Chemical Physics, vol. 121, no. 2, July 2004, pp. 697–706. Epmc, doi:10.1063/1.1759318. Full Text

Jiang, H., et al. “Electron-electron interactions in isolated and realistic quantum dots: A density functional theory study.” Physical Review B  Condensed Matter and Materials Physics, vol. 69, no. 23, June 2004. Scopus, doi:10.1103/PhysRevB.69.235326. Full Text

Cisneros, G. Andrés, et al. “The protein backbone makes important contributions to 4-oxalocrotonate tautomerase enzyme catalysis: understanding from theory and experiment.Biochemistry, vol. 43, no. 22, June 2004, pp. 6885–92. Epmc, doi:10.1021/bi049943p. Full Text

Xie, Li, et al. “Adapting the nudged elastic band method for determining minimum-energy paths of chemical reactions in enzymes.The Journal of Chemical Physics, vol. 120, no. 17, May 2004, pp. 8039–52. Epmc, doi:10.1063/1.1691404. Full Text

Feng, Huasheng, et al. “An efficient method for constructing nonorthogonal localized molecular orbitals.The Journal of Chemical Physics, vol. 120, no. 20, May 2004, pp. 9458–66. Epmc, doi:10.1063/1.1691396. Full Text

Yang, Weitao, et al. “Potential functionals: dual to density functionals and solution to the v-representability problem.Physical Review Letters, vol. 92, no. 14, Apr. 2004, p. 146404. Epmc, doi:10.1103/physrevlett.92.146404. Full Text

Lu, Zhenyu, et al. “"Elastic Properties of Single Amylose Chains in Water".” J. Am. Chem. Soc., vol. 126, 2004, pp. 9033–41.

Lu, Zhenyu, and Weitao Yang. “"Reaction Path Potential for Complex Systems Derived From ab initioqm/mm Calculations".” J. Chem. Phys., vol. 121, 2004, pp. 89–100.