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

Kasper, Amanda C., et al. “Analysis of HIF-1 inhibition by manassantin A and analogues with modified tetrahydrofuran configurations.Bioorg Med Chem Lett, vol. 19, no. 14, July 2009, pp. 3783–86. Pubmed, doi:10.1016/j.bmcl.2009.04.071. Full Text

Li, Z., et al. “First-principles study for transport properties of defective carbon nanotubes with oxygen adsorption.” European Physical Journal B, vol. 69, no. 3, June 2009, pp. 375–82. Scopus, doi:10.1140/epjb/e2009-00179-2. Full Text

Bulat, Felipe A., et al. “Contact geometry and conductance of crossed nanotube junctions under pressure.Nano Letters, vol. 9, no. 5, May 2009, pp. 1759–63. Epmc, doi:10.1021/nl803388m. Full Text

Parks, Jerry M., et al. “Mechanism of Cdc25B phosphatase with the small molecule substrate p-nitrophenyl phosphate from QM/MM-MFEP calculations.The Journal of Physical Chemistry. B, vol. 113, no. 15, Apr. 2009, pp. 5217–24. Epmc, doi:10.1021/jp805137x. Full Text

Zeng, Xiancheng, et al. “Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method.The Journal of Chemical Physics, vol. 130, no. 16, Apr. 2009, p. 164111. Epmc, doi:10.1063/1.3120605. Full Text

Cohen, Aron J., et al. “Second-Order Perturbation Theory with Fractional Charges and Fractional Spins.Journal of Chemical Theory and Computation, vol. 5, no. 4, Apr. 2009, pp. 786–92. Epmc, doi:10.1021/ct8005419. Full Text

Hu, Hao, and Weitao Yang. “Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes.Theochem, vol. 898, no. 1–3, Mar. 2009, pp. 17–30. Epmc, doi:10.1016/j.theochem.2008.12.025. Full Text

Ke, San-Huang, et al. “Thermopower of molecular junctions: an ab initio study.Nano Letters, vol. 9, no. 3, Mar. 2009, pp. 1011–14. Epmc, doi:10.1021/nl8031229. Full Text

Mori-Sánchez, Paula, et al. “Discontinuous nature of the exchange-correlation functional in strongly correlated systems.Physical Review Letters, vol. 102, no. 6, Feb. 2009, p. 066403. Epmc, doi:10.1103/physrevlett.102.066403. Full Text

Cohen, A. J., et al. “Second-order perturbation theory with fractional charges and fractional spins.” Journal of Chemical Theory and Computation, vol. 5, no. 5, 2009, pp. 786–92.