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Wang, Y.; Du, C.; Wang, Y. Y.; Guo, X. K.; Fang, L.; Song, M.-P.; Niu, J.-L.; Wei, D. H.; High-Valent Cobalt Catalyzed C-H Activation/Annulation of 2-Benzamidopyridine 1-Oxide with Terminal Alkyne: A Combined Theoretical and Experimental Study, Adv. Synth. Catal., 2018, 360, 2668–2677.
Wang, Y.; Wang, Y. Y.; Wang, X. H.;, Li, X.; Qu, L.-B.; Wei, D. H. Competing Mechanisms and Origins of Chemo- and Stereo-Selectivities of NHC-Catalyzed Reactions of Enals with 2-Aminoacrylates, Catal. Sci. Technol., 2018, 8, 4229–4240.
Wang, Y.; Zhang, S.-R.; Wang, Y. Y.; Qu, L.-B.; Wei, D. H. Insights into the NHC-catalyzed cascade Michael/aldol/lactamization reaction: mechanism and origin of stereoselectivity, Organic Chemistry Frontiers, 2018, 5, 2065–2072.
Wang, Y.; Wei, D. H.; Zhang, W. J. Recent Advances on Computational Investigations of N-Heterocyclic Carbene Catalyzed Cycloaddition/Annulation Reactions: Mechanism and Origin of Selectivities, ChemCatChem, 2018, 10, 338–360
Wang, Y.; Wei, D. H.; Tang, M. S. Computational Study on γ-C–H Functionalization of α,β-Unsaturated Ester Catalyzed by N-Heterocyclic Carbene: Mechanisms, Origin of Stereoselectivity, and Role of Catalyst, J. Org. Chem., 2017, 82, 13043−13050.
Wang, Y., Qiao, Y., Wei, D. H., Tang, M. S. Computational study on NHC-catalyzed enantioselective and chemoselective fluorination of aliphatic aldehydes, Organic Chemistry Frontiers, 2017, 4, 1987-1998.
Wang, Y.; Wu, B. H.; Zheng, L. J.; Wei, D. H.; Tang, M. S. DFT perspective toward [3 + 2] annulation reaction of enals with α-ketoamides through NHC and Brønsted acid cooperative catalysis: mechanism, stereoselectivity, and role of NHC, Org. Chem. Front. 2016, 3, 190-203.
Wang, Y.; Tang, M. S.; Wang, Y. Y.; Wei, D. H. Insights into Stereoselective Aminomethylation Reaction of α,β-Unsaturated Aldehyde with N,O-Acetal via N Heterocyclic Carbene and Brønsted Acid/Base Cooperative Organocatalysis, J. Org. Chem., 2016, 81, 5370-5380.
Wang, Y.; Wu, B. H.; Zhang, H. Y.; Wei, D. H.; Tang, M. S. A computational study on the N-heterocyclic carbene-catalyzed Csp2–Csp3 bond activation/[4+2] cycloaddition cascade reaction of cyclobutenones with imines: a new application of the conservation principle of molecular orbital symmetry, Phys. Chem. Chem. Phys., 2016, 18, 19933-19943.
Wang, Y.; Zheng, L. J.; Wei, D. H.; Tang, M. S. A quantum mechanical study of the mechanism and stereoselectivity of the N-heterocyclic carbene catalyzed [4 + 2] annulation reaction of enals with azodicarboxylates, Org. Chem. Front. 2015, 2, 874-884.
Wang, Y.; Guo, X. K.; Tang, M. S.; Wei, D. H. Theoretical Investigations toward the Asymmetric Insertion Reaction of Diazoester with Aldehyde Catalyzed by N-Protonated Chiral Oxazaborolidine: Mechanisms and Stereoselectivity, J. Phys. Chem. A 2015, 119, 8422-8431.
Wang, Y.; Guo, X. K.; Wu, B. H.; Wei, D. H.; Tang, M. S. Mechanistic and stereoselectivity study for the reaction of trifluoropyruvates with arylpropenes catalyzed by a cationic Lewis acid rhodium complex, RSC Adv. 2015, 5, 100147-100158.
Wang, Y.; Wei, D. H.; Zhang, W. J.; Wang, Y. Y.; Zhu, Y. Y.; Jia, Y.; Tang, M. S. A theoretical study on the mechanisms of the reactions between 1,3-dialkynes and ammonia derivatives for the formation of five-membered N-heterocycles, Org. Biomol. Chem. 2014, 12, 7503-7514.
Wang, Y.; Wei, D. H.; Li, Z. Y.; Zhu, Y. Y.; Tang, M. S. DFT study on the mechanisms and diastereoselectivities of Lewis acid-promoted ketene-alkene [2 + 2] cycloadditions: what is the role of Lewis acid in the ketene and C = X (X = O, CH2, and NH) [2 + 2] cycloaddition reactions? J. Phys. Chem. A 2014, 118, 4288-4300.
Wang, Y.; Ren, J. Y.; Qi, S. J.; Wei, D. H.; Tang, M. S. Mechanistic insights into the stereoselective C2-functionalization of 1-substituted imidazoles with cyanophenylacetylene and aldehydes, Comput. Theor. Chem. 2014, 1049, 35-41.
Wang, Y.; Wei, D. H.; Zhu, Y. Y.; Liu, P.; Tang, M. S. A DFT study on the reaction mechanisms of isocyanide-based multicomponent synthesis of polysubstituted cyclopentenes, Comput. Theor. Chem. 2013, 1018, 85-90.