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Iridium()-bis(imidazolinyl)phenyl catalysts for enantioselective C-H functionalization with ethyl diazoacetate

Chemical science (Cambridge), 2016-01, Vol.7 (5), p.3142-3146

2016

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Quantum Chemical Study of the Dissociative Adsorption of OH and H2O on Pristine and Defective Graphite (0001) Surfaces: Reaction Mechanisms and Kinetics

Journal of physical chemistry. C, 2007-01, Vol.111 (3), p.1355-1365

2007

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Water Clusters on Graphite: Methodology for Quantum Chemical A Priori Prediction of Reaction Rate Constants

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2005-10, Vol.109 (42), p.9563-9572

2005

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Mechanisms of the Reactions of W and W+ with H2O: Computational Studies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-04, Vol.110 (13), p.4495-4501

2006

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Theoretical Studies of Biological Nitrogen Fixation. I. Density Functional Modeling of the Mo-Site of the FeMo-Cofactor

Inorganic chemistry, 2001-02, Vol.40 (4), p.766-775

2001

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Quantum Chemical Prediction of Pathways and Rate Constants for Reactions of CO and CO2 with Vacancy Defects on Graphite (0001) Surfaces

Journal of physical chemistry. C, 2009-10, Vol.113 (43), p.18772-18777

2009

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Model studies of the structures, reactivities, and reaction mechanisms of metalloenzymes

IBM journal of research and development, 2001-05, Vol.45 (3.4), p.367-395

2001

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Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption of COx and NOx on the Graphite (0001) Surface

The journal of physical chemistry. B, 2006-10, Vol.110 (42), p.21135-21144

2006

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Theoretical Studies of CO Adsorption on Si(100)-2 × 1 Surface

The journal of physical chemistry. B, 1998-03, Vol.102 (12), p.2221-2225

1998

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Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption of CO x and NO x on the Graphite (0001) Surface

The journal of physical chemistry. B, 2006-10, Vol.110 (42), p.21135-21144

2006

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Quantum-Chemical Study of the Structure and Properties of Hypothetical Superhard Materials Based on the Cubic Silicon−Carbon Nitrides

The journal of physical chemistry. B, 1999-02, Vol.103 (5), p.797-803

1999

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Internal Degrees of Freedom, Structural Motifs, and Conformational Energetics of the 5‘-Deoxyadenosyl Radical: Implications for Function in Adenosylcobalamin-Dependent Enzymes. A Computational Study

Journal of the American Chemical Society, 2003-01, Vol.125 (2), p.570-579

2003

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Ab initio molecular orbital studies of elementary reactions and homogeneous catalytic cycles with organometallic compounds

Pure and applied chemistry, 1995-01, Vol.67 (2), p.257-263

1995

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Theoretical Insight into the C−C Coupling Reactions of the Vinyl, Phenyl, Ethynyl, and Methyl Complexes of Palladium and Platinum

Organometallics, 2005-02, Vol.24 (4), p.715-723

2005

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Ab initio calculations on the diacetylene dimer: HCCCC(H)C(H)CCCH

International journal of quantum chemistry, 1998, Vol.66 (3), p.189-202

1998

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Elucidation of the Mechanism of Selenoprotein Glutathione Peroxidase (GPx)-Catalyzed Hydrogen Peroxide Reduction by Two Glutathione Molecules: A Density Functional Study

Biochemistry (Easton), 2005-09, Vol.44 (35), p.11864-11871

2005

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Iridium(iii)-bis(imidazolinyl)phenyl catalysts for enantioselective C–H functionalization with ethyl diazoacetate† †Electronic supplementary information (ESI) available: Experimental procedures and computational details are provided. CCDC 1408224. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc00190d

Chemical science (Cambridge), 2016-02, Vol.7 (5), p.3142-3146

2016

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Metal−Peroxo versus Metal−Oxo Oxidants in Non-Heme Iron-Catalyzed Olefin Oxidations: Computational and Experimental Studies on the Effect of Water

Journal of the American Chemical Society, 2005-05, Vol.127 (18), p.6548-6549

2005

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A late-transition metal oxo complex: K7Na9[O=PtIV(H2O)L2], L = [PW9O34]9

Science (American Association for the Advancement of Science), 2004-12, Vol.306 (5704), p.2074-2077

2004

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Vinyl−Vinyl Coupling on Late Transition Metals through C−C Reductive Elimination Mechanism. A Computational Study

Journal of the American Chemical Society, 2002-03, Vol.124 (11), p.2839-2852

2002

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[12]Annulene Gemini Surfactants: Structure and Self-Assembly

Angewandte Chemie (International ed.), 2007-12, Vol.46 (48), p.9135-9135

2007

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Mechanism of the Methane → Methanol Conversion Reaction Catalyzed by Methane Monooxygenase: A Density Functional Study

Journal of the American Chemical Society, 1999-08, Vol.121 (31), p.7249-7256

1999

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Quantum Chemical Prediction of Pathways and Rate Constants for Reactions of CO and CO 2 with Vacancy Defects on Graphite (0001) Surfaces

Journal of physical chemistry. C, 2009-10, Vol.113 (43), p.18772-18777

2009

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Theoretical Studies of Oxidative Addition of E−E Bonds (E = S, Se, Te) to Palladium(0) and Platinum(0) Complexes

Organometallics, 2005-10, Vol.24 (21), p.4908-4914

2005

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An ab initio study of the ground and first excited state of HCN ↔ HNC isomerization and a calculation of the HNC A → X fluorescence spectrum

Chemical physics letters, 1995-05, Vol.237 (1), p.27-32

1995

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Iridium()-bis(imidazolinyl)phenyl catalysts for enantioselective C-H functionalization with ethyl diazoacetate

Quantum Chemical Study of the Dissociative Adsorption of OH and H2O on Pristine and Defective Graphite (0001) Surfaces: Reaction Mechanisms and Kinetics

Water Clusters on Graphite: Methodology for Quantum Chemical A Priori Prediction of Reaction Rate Constants

Mechanisms of the Reactions of W and W+ with H2O: Computational Studies

Theoretical Studies of Biological Nitrogen Fixation. I. Density Functional Modeling of the Mo-Site of the FeMo-Cofactor

Quantum Chemical Prediction of Pathways and Rate Constants for Reactions of CO and CO2 with Vacancy Defects on Graphite (0001) Surfaces

Model studies of the structures, reactivities, and reaction mechanisms of metalloenzymes

Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption of COx and NOx on the Graphite (0001) Surface

Theoretical Studies of CO Adsorption on Si(100)-2 × 1 Surface

Quantum Chemical Prediction of Reaction Pathways and Rate Constants for Dissociative Adsorption of CO x and NO x on the Graphite (0001) Surface

Quantum-Chemical Study of the Structure and Properties of Hypothetical Superhard Materials Based on the Cubic Silicon−Carbon Nitrides

Internal Degrees of Freedom, Structural Motifs, and Conformational Energetics of the 5‘-Deoxyadenosyl Radical: Implications for Function in Adenosylcobalamin-Dependent Enzymes. A Computational Study

Ab initio molecular orbital studies of elementary reactions and homogeneous catalytic cycles with organometallic compounds

Theoretical Insight into the C−C Coupling Reactions of the Vinyl, Phenyl, Ethynyl, and Methyl Complexes of Palladium and Platinum

Ab initio calculations on the diacetylene dimer: HCCCC(H)C(H)CCCH

Elucidation of the Mechanism of Selenoprotein Glutathione Peroxidase (GPx)-Catalyzed Hydrogen Peroxide Reduction by Two Glutathione Molecules: A Density Functional Study

Metal−Peroxo versus Metal−Oxo Oxidants in Non-Heme Iron-Catalyzed Olefin Oxidations: Computational and Experimental Studies on the Effect of Water

A late-transition metal oxo complex: K7Na9[O=PtIV(H2O)L2], L = [PW9O34]9

Vinyl−Vinyl Coupling on Late Transition Metals through C−C Reductive Elimination Mechanism. A Computational Study

[12]Annulene Gemini Surfactants: Structure and Self-Assembly

Mechanism of the Methane → Methanol Conversion Reaction Catalyzed by Methane Monooxygenase: A Density Functional Study

Quantum Chemical Prediction of Pathways and Rate Constants for Reactions of CO and CO 2 with Vacancy Defects on Graphite (0001) Surfaces

Theoretical Studies of Oxidative Addition of E−E Bonds (E = S, Se, Te) to Palladium(0) and Platinum(0) Complexes

An ab initio study of the ground and first excited state of HCN ↔ HNC isomerization and a calculation of the HNC A → X fluorescence spectrum

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