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

Peng, Degao, et al. “Variational fractional-spin density-functional theory for diradicals.The Journal of Chemical Physics, vol. 137, no. 11, Sept. 2012, p. 114112. Epmc, doi:10.1063/1.4749242. Full Text

Xu, Yuehua, et al. “Highly tunable spin-dependent electron transport through carbon atomic chains connecting two zigzag graphene nanoribbons.The Journal of Chemical Physics, vol. 137, no. 10, Sept. 2012, p. 104107. Epmc, doi:10.1063/1.4752197. Full Text

Johnson, Erin R., et al. “Density-Functional Errors in Alkanes: A Real-Space Perspective.Journal of Chemical Theory and Computation, vol. 8, no. 8, Aug. 2012, pp. 2676–81. Epmc, doi:10.1021/ct300412g. Full Text

Wu, Pan, et al. “Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways.The Journal of Physical Chemistry. B, vol. 116, no. 23, June 2012, pp. 6889–97. Epmc, doi:10.1021/jp212643j. Full Text

Hu, Xiangqian, et al. “Liquid water simulations with the density fragment interaction approach.Physical Chemistry Chemical Physics : Pccp, vol. 14, no. 21, June 2012, pp. 7700–09. Epmc, doi:10.1039/c2cp23714h. Full Text

Peng, D., et al. “Optimized effective potential for calculations with orbital-free potential functionals.” Molecular Physics, vol. 110, no. 9–10, May 2012, pp. 925–34. Scopus, doi:10.1080/00268976.2012.681310. Full Text

Jiang, N., et al. “Design of coupled porphyrin chromophores with unusually large hyperpolarizabilities.” Journal of Physical Chemistry C, vol. 116, no. 17, May 2012, pp. 9724–33. Scopus, doi:10.1021/jp2115065. Full Text

Yang, Weitao, et al. “Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory.The Journal of Chemical Physics, vol. 136, no. 20, May 2012, p. 204111. Epmc, doi:10.1063/1.3702391. Full Text

Mori-Sánchez, P., et al. “Failure of the random-phase-approximation correlation energy.” Physical Review a  Atomic, Molecular, and Optical Physics, vol. 85, no. 4, Apr. 2012. Scopus, doi:10.1103/PhysRevA.85.042507. Full Text

Yang, Weitao, et al. “Analytical evaluation of Fukui functions and real-space linear response function.The Journal of Chemical Physics, vol. 136, no. 14, Apr. 2012, p. 144110. Epmc, doi:10.1063/1.3701562. Full Text