Y. Wang, W. Chen, Z. Lu, Z.H. Li, H. Wang, Metal-Free HB(C6F5)(2)-Catalyzed Hydrogenation of Unfunctionalized Olefins and Mechanism Study of Borane-Mediated sigma-Bond Metathesis, Angewandte Chemie-International Edition, 52 (2013) 7496-7499.

G.L. Song, Z.H. Li, K.N. Fan, Extended Energy Divide-and-Conquer Method Based on Charge Conservation, Journal of Chemical Theory and Computation, 9 (2013) 1992-1999.

Y.-J. Du, Z.H. Li, K.-N. Fan, A theoretical investigation on the influence of anatase support and vanadia dispersion on the oxidative dehydrogenation of propane to propene, Journal of Molecular Catalysis a-Chemical, 379 (2013) 122-138.

H.Y. Ye, Z.P. Lu, D. You, Z.X. Chen, Z.H. Li, H.D. Wang, Frustrated Lewis Pair Induced Boroauration of Terminal Alkynes, Angewandte Chemie-International Edition, 51 (2012) 12047-12050.

Z.P. Lu, Z.H. Cheng, Z.X. Chen, L.H. Weng, Z.H. Li, H.D. Wang, Heterolytic Cleavage of Dihydrogen by 'Frustrated Lewis Pairs' Comprising Bis(2,4,6-tris(trifluoromethyl)phenyl)borane and Amines: Stepwise versus Concerted Mechanism, Angewandte Chemie-International Edition, 50 (2011) 12227-12231.

H.C. Fang, Z.H. Li, K.N. Fan, CO oxidation catalyzed by a single gold atom: benchmark calculations and the performance of DFT methods, Physical Chemistry Chemical Physics, 13 (2011) 13358-13369.