Faculty Profiles

Weitao Yang
Philip Handler Professor of Chemistry in Trinity College of Arts and Sciences
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

Hu, X, Jin, Y, Zeng, X, Hu, H, and Yang, W. "Liquid water simulations with the density fragment interaction approach." Phys Chem Chem Phys 14.21 (June 7, 2012): 7700-7709. Full Text

Yang, W, Cohen, AJ, and Mori-Sánchez, P. "Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory." J Chem Phys 136.20 (May 28, 2012): 204111-. Full Text

Yang, W, Cohen, AJ, De Proft, F, and Geerlings, P. "Analytical evaluation of Fukui functions and real-space linear response function." J Chem Phys 136.14 (April 14, 2012): 144110-. Full Text

Lee, W, Zeng, X, Rotolo, K, Yang, M, Schofield, CJ, Bennett, V, Yang, W, and Marszalek, PE. "Mechanical anisotropy of ankyrin repeats." Biophys J 102.5 (March 7, 2012): 1118-1126. Full Text

Zhang, J, Yang, W, Piquemal, J-P, and Ren, P. "Modeling structural coordination and ligand binding in zinc proteins with a polarizable potential." Journal of Chemical Theory and Computation 8.4 (2012): 1314-1324. Full Text

Jiang, N, Zuber, G, Keinan, S, Nayak, A, Yang, W, Therien, MJ, and Beratan, DN. "Design of coupled porphyrin chromophores with unusually large hyperpolarizabilities." Journal of Physical Chemistry C 116.17 (2012): 9724-9733. Full Text

Cho, J, Lin, Q, Yang, S, Jr, JGS, Cheng, Y, Lin, E, Yang, J, Foreman, JV, Everitt, HO, Yang, W, Kim, J, and Liu, J. "Sulfur-doped zinc oxide (ZnO) Nanostars: Synthesis and simulation of growth mechanism." Nano Research 5.1 (2012): 20-26. Full Text

Gillet, N, Chaudret, R, Contreras-García, J, Yang, W, Silvi, B, and Piquemal, J-P. "Coupling quantum interpretative techniques: Another look at chemical mechanisms in organic reactions." Journal of Chemical Theory and Computation 8.11 (2012): 3993-3997. Full Text

Zheng, X, Liu, M, Johnson, ER, Contreras-García, J, and Yang, W. "Delocalization error of density-functional approximations: A distinct manifestation in hydrogen molecular chains." Journal of Chemical Physics 137.21 (2012). Full Text