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Zhao, L. L.; Huang, F.; Lu, G. Wang, Z. X.*; Schleyer, P.v.R.*"Why the Mechanisms of Digermyne and Distannyne Reactions with H2 Differ so Greatly", J. Amer. Chem. Soc. 2012 (Under revision, MS#, ja-2012-00111q)
Li, H.; Wang, Z.-X.* “Computational Mechanistic Study of C–C Coupling of Methanol and Allenes Catalyzed by an Iridium-Complex”, Organometallics, 2012, DOI: 10.1021/om3000482 (ASAP)
Zhao, L.; Lu, G.; Huang, F.; Wang, Z.-X.* “A Computational Experiment to Study Hydrogenations of Various Unsaturated Compounds Catalyzed by a Rationally Designed Metal-free Catalyst" Dalton Trans 2012 (accepted)
Li, H.X.; Wang, X.; Huang, F.; Lu, G.; Jiang, J. Wang, Z. X.*” A Computational Study on the Catalytic Role of Pincer Ru(II)-PNN Complex in Directly Synthesizing Amide from Alcohol and Amine: The Origin of Selectivity of Amide over Ester and Imine” Organometallics , 2011, 30, 5233
Zhao, L. L.; Chen, X. Y.; Ye, S.; Wang, Z. X.* "Computational Mechanistic Study of PMe(3) and N-Heterocyclic Carbene Catalyzed Intramolecular Morita-Baylis-Hillman-Like Cycloalkylations: The Origins of the Different Reactivity" J. Org. Chem. 2011, 76, 2733-2743.
Wu, Y. B.*; Li, Z. X.; Pu, X. H.; Wang, Z. X.* "Design of Molecular Chains Based on the Planar Tetracoordinate Carbon Unit C(2)Al(4)" J. Phys. Chem. C 2011, 115, 13187-13192.
Wu, Y. B.; Jiang, J. L.; Lu, H. G.; Wang, Z. X.*; Perez-Peralta, N.; Islas, R.; Contreras, M.; Merino, G.*; Wu, J. I. C.; Schleyer, P. v. R.* "Starlike Aluminum-Carbon Aromatic Species" Chem.--Eur. J. 2011, 17, 714-719.
Lu, G.; Li, H. X.; Zhao, L. L.; Huang, F.; Schleyer, P. V.; Wang, Z. X.* "Designing Metal-Free Catalysts by Mimicking Transition-Metal Pincer Templates" Chem.--Eur. J. 2011, 17, 2038-2043.
Li, H. X.; Lu, G.; Jiang, J. L.; Huang, F.; Wang, Z. X.* "Computational Mechanistic Study on C(p)*Ir Complex-Mediated Acceptorless Alcohol Dehydrogenation: Bifunctional Hydrogen Transfer vs beta-H Elimination" Organometallics 2011, 30, 2349-2363.
Li, H. X.; Jiang, J. L.; Lu, G.; Huang, F.; Wang, Z. X.* "On the "Reverse Gear" Mechanism of the Reversible Dehydrogenation/Hydrogenation of a Nitrogen Heterocycle Catalyzed by a C(p)*Ir Complex: A Computational Study" Organometallics 2011, 30, 3131-3141.
Huang, F.; Zhang, C. G.; Jiang, J. L.; Wang, Z. X.*; Guan, H. R.* "How Does the Nickel Pincer Complex Catalyze the Conversion of CO(2) to a Methanol Derivative? A Computational Mechanistic Study" Inorg. Chem. 2011, 50, 3816-3825.
Chen, X. Y.; Wen, M. W.; Ye, S.*; Wang, Z. X.* "Unusual Formal [4+2] Cycloaddition of Ethyl Allenoate with Arylidenoxindoles: Synthesis of Dihydropyran-Fused lndoles" Org. Lett. 2011, 13, 1138-1141.
Huang, F.; Lu, G.; Zhao, L.; Li, H.; Wang, Z.-X.* "The Catalytic Role of N-Heterocyclic Carbene in a Metal-Free Conversion of Carbon Dioxide into Methanol: A Computational Mechanism Study" J. Am. Chem. Soc. 2010, 132, 12388-12396.
Zhao, L. L.; Li, H. X.; Lu, G.; Huang, F.; Zhang, C. G.; Wang, Z. X.* "Metal-free catalysts for hydrogenation of both small and large imines: a computational experiment" Dalton Trans. 2010, 40, 1929-1937.
Zhao, L.; Li, H.; Lu, G.; Wang, Z.-X.* "Computational design of metal-free catalysts for catalytic hydrogenation of imines" Dalton Trans. 2010, 39, 4038-4047. (cover article)
Yang, X.; Zhao, L.; Fox, T.; Wang, Z.-X.; Berke, H. "Transfer Hydrogenation of Imines with Ammonia–Borane: A Concerted Double-Hydrogen-Transfer Reaction" Angew. Chem., Int. Ed. 2010, 49, 2058-2062.
Wu, Y.-B.; Jiang, J.-L.; Zhang, R.-W.; Wang, Z.-X.* "Computationally Designed Families of Flat, Tubular, and Cage Molecules Assembled with “Starbenzene” Building Blocks through Hydrogen-Bridge Bonds" Chem.--Eur. J. 2010, 16, 1271-1280.
Wu, Y. B.; Jiang, J. L.; Li, H.; Chen, Z. F.; Wang, Z. X.* "A bifunctional strategy towards experimentally (synthetically) attainable molecules with planar tetracoordinate carbons" Phys. Chem. Chem. Phys. 2010, 12, 58-61.
Wang, Z. X.*; Lu, G.; Li, H. X.; Zhao, L. L. "Encumbering the intramolecular pi donation by using a bridge: A strategy for designing metal-free compounds to hydrogen activation" Chin. Sci. Bull. 2010, 55, 239-245.
Lu, G.; Zhao, L. L.; Li, H. X.; Huang, F.; Wang, Z. X.* "Reversible Heterolytic Methane Activation of Metal-Free Closed-Shell Molecules: A Computational Proof-of-Principle Study" Eur. J. Inorg. Chem. 2010, 2254-2260.
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