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 14^th 2012 http://pubs.acs.org/action/showMostReadArticles?topArticlesType=recent&journalCode=jctcce)

(36) Chen, H.*; Lai, W. Z.; Yao, J. N.; Shaik, S.* "Perferryl Fe^V-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 P450_cam 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 Reagents" Nature Chem. 2011, 3, 19.

 

2010

(28) Lai, W. Z.; Chen, H.; Matsui, T.; Omori, K.; Unno, M.; Ikeda-Saito, M.*; Shaik, S.* "The Enzymatic Ring Opening Mechanism of Verdoheme by the Heme Oxygenase: A Combined X-ray Crystallography and QM/MM Study" J. Am. Chem. Soc. 2010, 132, 12960.

(27) Shaik, S.*; Wang, Y.; Chen, H.; Song, J. S.; Meir, R. "Valence Bond Modelling and Density Functional Theory Calculations of Reactivity and Mechanism of Cytochrome P450 Enzymes: Thioether Sulfoxidation" Faraday Discuss. 2010,145, 49.

(26) Shaik, S.*; Lai, W. Z.; Chen, H.; Wang, Y. "The Valence Bond Way: Reactivity Patterns of Cytochrome P450 Enzymes and Synthetic Analogs" Acc. Chem. Res. 2010, 43, 1154.

(25) Shaik, S.*; Cohen, S.; Wang, Y.; Chen, H.; Kumar, D.; Thiel, W.* "Structure, Mechanism and Reactivity of Cytochrome P450 Enzymes Modeled by QM/MM Calculations" Chem. Rev. 2010, 110, 949.

(24) Lai, W. Z.; Chen, H.; Cho, K.-B.; Shaik, S.* "External Electric Field Can Control the Catalytic Cycle of Cytochrome P450_cam: A QM/MM Study" J. Phys. Chem. Lett. 2010, 1, 2082.

(23) Meir, R.; Chen, H.; Lai, W. Z.; Shaik, S.* "Oriented External Electric Fields Will Accelerate the Diels Alder Reaction of Maleic Anhydride and Cyclopentadiene, and Control the Endo/Exo Selectivity" ChemPhysChem 2010, 11, 301.

(22) Chen, H.*; Lai, W. Z.; Shaik, S.* "Exchange-Enhanced H-Abstraction Reactivity of High-Valent Non-Heme Iron(IV)-Oxo from Coupled Cluster and Density Functional Theories" J. Phys. Chem. Lett. 2010, 1, 1533.

(21) Chen, H.*; Song, J. S.; Lai, W. Z.; Wu, W.; Shaik, S.* "Multiple Low-Lying States for Compound I of P450_cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations" J. Chem. Theory Comput. 2010, 6, 940. (Cover of JCTC 2010, Volume 6, Issue 3)

 

2009

(20) Lai, W. Z.; Chen, H.; Cho, K. B.; Shaik, S.* "The Effects of Substrate, Protein Environment and Proximal Ligand Mutation on Compound I and Compound 0 of Chloroperoxidase" J. Phys. Chem. A 2009, 113, 11763.

(19) Lai, W. Z.; Chen, H.; Shaik, S.* "What Kinds of Ferryl Species Exist for Compound II of Chloroperoxidase? A Dialog of Theory with Experiment" J. Phys. Chem. B 2009, 113, 7912.

(18) Wang, Y.; Chen, H.; Makino, M.; Shiro, Y.; Nagano, S.*; Asamizu, S.; Onaka, H.*; Shaik, S.* "Theoretical and Experimental Studies of the Conversion of Chromopyrrolic Acid to an Antitumor Derivative by Cytochrome P450 StaP: The Biological Role of Water Molecules" J. Am. Chem. Soc. 2009, 131, 6748.

(17) Kang, Y.; Chen, H.; Jeong, Y. J.; Lai, W. Z.; Bae, E. H.; Shaik, S.*; Nam, W.* "Reactivities of Iron(IV)-Oxo Porphyrin π-Cation Radicals Are Enhanced by Binding Electron-Donating Axial Ligands in Oxygenation Reactions" Chem. Eur. J. 2009, 15, 10039.

 

2008

(16) Chen, H.; Moreau, Y.; Derat, E.; Shaik, S.* "Quantum Mechanical/Molecular Mechanical Study of Mechanisms of Heme Degradation by the Enzyme Heme Oxygenase: The Strategic Function of the Water Cluster" J. Am. Chem. Soc. 2008, 130, 1953.

(15) Chen, H.; Hirao, H.; Derat, E.; Schlichting, I.; Shaik, S.* "Quantum Mechanical/Molecular Mechanical Study on Mechanisms of Compound I Formation in the Catalytic Cycle of Chloroperoxidase – An Overview on Heme Enzymes" J. Phys. Chem. B 2008, 112, 9490. (Cover of JPCB 2008, Volume 112, Issue 31)

(14) Cho, K.-B.; Hirao, H.; Chen, H.; Carvajal, M. A.; Cohen, S.; Derat, E.; Thiel, W.; Shaik, S.* "Compound I in Heme Thiolate Enzymes: A Comparative QM/MM Study" J. Phys. Chem. A 2008, 112, 13128.

(13) Hirao, H.; Chen, H.; Carvajal, M. A.; Wang, Y.; Shaik, S.* "Effect of External Electric Fields on the C-H Bond Activation Reactivity of Nonheme Iron-oxo Reagents" J. Am. Chem. Soc. 2008, 130, 3319.

(12) Wang, Y.; Hirao, H.; Chen, H.; Onaka, H.; Nagano, S.; Shaik, S.* "Electron Transfer Activation of Chromopyrrolic Acid by Cytochrome P450 En-Route to the Formation of an Antitumor Indolocarbazole Derivative – Theory Supports Experiment" J. Am. Chem. Soc. 2008, 130, 7170.

(11) Chen, H.; Ikeda-Saito, M.; Shaik, S.* "The Nature of the Fe-O₂Bonding in Oxy-Myoglobin – The Effect of the Protein" J. Am. Chem. Soc. 2008, 130, 14778.

 

2007

(10) Unno, M.; Chen, H.; Kusama, S.; Shaik, S.*; Ikeda-Saito, M.* "Structural Characterization of the Fleeting Ferric Peroxo Species in Myoglobin: Experiment and Theory" J. Am. Chem. Soc. 2007, 129, 13394.

(9) Hirao, H.; Kumar, D.; Chen, H.; Neumann, R.; Shaik, S.* "The Electronic Structure of Reduced Phosphovanadomolybdates and the Implications on Their Use in Catalytic Oxidation Initiated by Electron Transfer" J. Phys. Chem. C 2007, 111, 7711.

(8) Moreau, Y.; Chen, H.; Derat, E.; Hirao, H.; Bolm, C.; Shaik, S.* "Amination and aziridination of propene catalyst by Porphyrin Iron-nitrene Complex: A Theoretical Study" J. Phys. Chem. B 2007, 111, 10288.

 

2006

(7) Chen, H.; Li, S. H.* "Theoretical Study on the Excitation Energies of Six Tautomers of Guanine: Evidence for the Assignment of the Rare Tautomers" J. Phys. Chem. A (Letter) 2006, 110, 12360. (JPCA 2006 Sep-Dec Most-Accessed Articles)

(6) Chen, H.; Li, S. H.* "CASPT2//CASSCF Study on the Photolysis Mechanism of 2,3-Diazabi cyclo[2.1.1]hex-2-ene: C-N versus C-C Cleavage" J. Org. Chem. 2006, 71, 9013.

(5) Chen, H.; Li, S. H.* "Ab initio study on deactivation pathways of excited 9H-Guanine" J. Chem. Phys. 2006, 124, 154315.

 

2005

(4) Chen, H.; Li, S. H.* "Theoretical Study on the Photolysis of 2,3-Diazabicyclo[2.2.2]oct-2-ene" J. Am. Chem. Soc. 2005, 127, 13190.

(3) Chen, H.; Li, S. H.* "Theoretical Study toward Understanding Ultrafast Internal Conversion of Excited 9H-Adenine" J. Phys. Chem. A (Letter) 2005, 109, 8443. (JPCA 2005 Jul-Aug Most-Accessed Articles)

(2) Chen, H.; Li, S. H.* "Mechanism of ruthenium-catalyzed Alder ene-type reaction: A theoretical study" Organometallics 2005, 24, 872.

 

2003

(1) Chen, H.; Li, S. H.*; Jiang, Y. S. "A Density Functional Theory Study on the Intramolecular Proton Transfer in the Enzyme Carbonic Anhydrase" J. Phys. Chem. A 2003, 107, 4652.