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

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

Lin, X, Hu, X, Concepcion, JJ, Chen, Z, Liu, S, Meyer, TJ, and Yang, W. "Theoretical study of catalytic mechanism for single-site water oxidation process." Proceedings of the National Academy of Sciences of the United States of America 109.39 (2012): 15669-15672. Full Text

Xu, Y, Wang, B-J, Ke, S-H, Yang, W, and Alzahrani, AZ. "Highly tunable spin-dependent electron transport through carbon atomic chains connecting two zigzag graphene nanoribbons." Journal of Chemical Physics 137.10 (2012). Full Text

Johnson, ER, Contreras-García, J, and Yang, W. "Density-functional errors in alkanes: A real-space perspective." Journal of Chemical Theory and Computation 8.8 (2012): 2676-2681. Full Text

Shenvi, N, and Yang, W. "An algebraic operator approach to electronic structure." J Chem Phys 135.24 (December 28, 2011): 244111-. Full Text