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

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

Peng, D, Zhao, B, Cohen, AJ, Hu, X, and Yang, W. "Optimized effective potential for calculations with orbital-free potential functionals." Molecular Physics 110.9-10 (2012): 925-934. Full Text

Mori-Sánchez, P, Cohen, AJ, and Yang, W. "Failure of the random-phase-approximation correlation energy." Physical Review A - Atomic, Molecular, and Optical Physics 85.4 (2012). Full Text