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

Aggelen, HV, Yang, Y, and Yang, W. "Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random-phase approximation." Physical Review A - Atomic, Molecular, and Optical Physics 88.3 (2013). Full Text

Shenvi, N, and Yang, W. "Achieving partial decoherence in surface hopping through phase correction." J Chem Phys 137.22 (December 14, 2012): 22A528-. Full Text

De Vleeschouwer, F, Yang, W, Beratan, DN, Geerlings, P, and De Proft, F. "Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives." Phys Chem Chem Phys 14.46 (December 14, 2012): 16002-16013. Full Text

Peng, D, Hu, X, Devarajan, D, Ess, DH, Johnson, ER, and Yang, W. "Variational fractional-spin density-functional theory for diradicals." J Chem Phys 137.11 (September 21, 2012): 114112-. Full Text

Wu, P, Cisneros, GA, Hu, H, Chaudret, R, Hu, X, and Yang, W. "Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways." J Phys Chem B 116.23 (June 14, 2012): 6889-6897. Full Text

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

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