2011年论文 2011年论文

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2011

(37) Kang, R. H.; Chen, H.*; Shaik, S.; Yao, J. N.* "Assessment of Theoretical Methods for Complexes of Gold(I) and Gold(III) with Unsaturated Aliphatic Hydrocarbon: Which Density Functional Should We Choose?" J. Chem. Theory Comput. 2011, 7, 4002. (ACS JCTC Top 20 Most-Read Articles over the last 12 months, ranked No. 2, Web page accessed on Sep 14th 2012 http://pubs.acs.org/action/showMostReadArticles?topArticlesType=recent&journalCode=jctcce)

(36) Chen, H.*; Lai, W. Z.; Yao, J. N.; Shaik, S.* "Perferryl FeV-Oxo Nonheme Complexes: Do They Have High-Spin or Low-Spin Ground States?" J. Chem. Theory Comput. (Letter) 2011, 7, 3049.

(35) Janardanan, D.; Usharani, D.; Chen, H.; Shaik, S.* "Modeling C-H Abstraction Reactivity of Nonheme Fe(IV)O Oxidants with Alkanes: What Role Do Counter Ions Play?" J. Phys. Chem. Lett. 2011, 2, 2610.

(34) Lai, W. Z.; Chen, H.; Shaik, S.* "Will P450cam Hydroxylate or Desaturate Alkanes? QM and QM/MM Studies" J. Phys. Chem. Lett. 2011, 2, 2229.

(33) Schyman, P.; Lai, W. Z.; Chen, H.; Wang, Y.; Shaik, S.* "The Directive of the Protein: How Does Cytochrome P450 Select the Mechanism of Dopamine Formation?" J. Am. Chem. Soc. 2011, 133, 7977.

(32) Shaik, S.*; Milko, P. Schyman, P.; Usharani, D.; Chen, H. "Trends in Aromatic Oxidation Reactions Catalyzed by Cytochrome P450 Enzymes: A Valence Bond Modeling" J. Chem. Theory Comput. 2011, 7, 327.

(31) Shaik, S.*; Chen, H. "Controversies, Surprises, and Lessons from Multireference and DFT Calculations of Bonding of O2 and NO to Heme" J. Biol. Inorg. Chem. (Invited Commentary) 2011, 16, 841.

(30) Chen, H.*; Lai, W. Z.; Shaik, S.* "Multiconfigurational and Multireference Ab Initio Methods in Heme Related Systems: What have We Learned So far?" J. Phys. Chem. B 2011, 115, 1727. (Invited Review Article, Cover of JPCB 2011 Volume 115, Issue 8)

(29) Shaik, S.*; Chen, H.; Janardanan, D. "Exchange-Enhanced Reactivity: A General Concept in Bond Activation By Metal-Oxo Enzymes and Synthetic ReagentsNature Chem. 2011, 3, 19.