2012年论文 2012年论文

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2012

(44) Lai, W. Z.*; Yao, J. N.; Shaik, S.; Chen, H.* "Which Density Functional Is the Best in Computing C-H Activation Energies by Pincer Complexes of Late Platinum Group Metals?" J. Chem. Theory Comput. (Letter) 2012, 8, 2991.

(43) Lai, W. Z.*; Cao, R.*; Dong, G.; Shaik, S.; Yao, J. N.; Chen, H.* "Why Is Cobalt the Best Transition Metal in Transition Metal Hangman Corroles for O-O Bond Formation During Water Oxidation?" J. Phys. Chem. Lett. 2012, 3, 2315. (ACS JPCL Top 20 Most-Read Articles over the last one month, Web page accessed on Sep 14th 2012http://pubs.acs.org/action/showMostReadArticles?journalCode=jpclcd&topArticlesType=month)

(42) Kang, R. H.; Lai, W. Z.; Yao, J. N.*; Shaik, S.; Chen, H.* "How Accurate Can a Local Coupled Cluster Approach be in Computing Activation Energies of Late-Transition-Metal-Catalyzed Reactions with Au, Pt, and Ir?" J. Chem. Theory Comput. 2012, 8, 3119.

(41) Chen, K. J.; Zhang, G. L.; Chen, H.*; Yao, J. N.; Danovich, D.; Shaik, S. "Spin-Orbit Coupling and Outer-Core Correlation Effects in Ir- and Pt-Catalyzed C-H Activation" J. Chem. Theory Comput. 2012, 8, 1641.

(40) Chen, H.*; Cho, K.-B. Lai, W. Z.; Nam, W.*; Shaik, S."Dioxygen Activation by a Non-Heme Iron(II) Complex: Theoretical Study toward Understanding Ferric-Superoxo Complexes" J. Chem. Theory Comput. 2012, 8, 915.

(39) Lai, W. Z.; Li, C. S.; Chen, H.; Shaik, S."Hydrogen-Abstraction Reactivity Patterns from A to Y: The Valence Bond Way" Angew. Chem. Int. Ed. (Invited Review) 2012, 51, 5556.

(38) Cho, K.-B.; Chen, H.; Janardanan, D.; de Visser, S. P.; Shaik, S.*; Nam, W.* "Nonheme iron-oxo and -superoxo reactivities: O2 binding and spin inversion probability matter" Chem. Commun. 2012, 48, 2189.