(1)Density Functional Theory Study on the Mechanism of Rh-Catalyzed Decarboxylative Conjugate Addition: Diffusion- and Ligand-Controlled Selectivity toward Hydrolysis or β-Hydride elimination. (第一作者,Org. Lett., 2011, ACS, 1523-7060)
(2)DFT Study of the Mechanisms of “In Water” Au(I)-Catalyzed Tandem [3,3]Rearrangement/Nazarov Reaction/[1,2]-Hydrogen Shift of Enynyl Acetates: A Proton-Transport Catalysis Strategy in the Water-Catalyzed [1,2]-Hydrogen Shift(第一作者,J. Am. Chem. Soc., 2007, ACS, 0002-7863)
(3)Origins of enantioselectivity in chiral Br?sted acid catalyzed hydrophosphonylation of imines. (第一作者,Org. Biomol. Chem., 2009, Royal Society of Chemistry, 1477-0520)
(4)Effect of Al-H…H-O Dihydrogen Bond on the Reaction between Diphenylmethanol and Pyrazolate-Bridged Dialuminum Complex. (第一作者,Int. J. Quantum Chem., 2008, John Wiley and Sons, 0020-7608)
(5)Theoretical Investigation on the Nature of Intramolecular Interactions in Aminocyclopentadienyl Ruthenium Hydride Complexes. (第一作者,Organometallics., 2006, ACS, 0276-7333)
(6)N-Heterocyclic Carbene-Catalyzed Cross-Coupling of Aldehydes with Arylsulfonyl Indoles. (第二作者,Org. Lett. 2009, ACS, 1523-7060)