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Quasiclassical Direct Dynamics Trajectory Simulations of Organometallic Reactions

Accounts of chemical research, 2021-12, Vol.54 (23), p.4410-4422

Ess, Daniel H

2021

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Design and Optimization of Catalysts Based on Mechanistic Insights Derived from Quantum Chemical Reaction Modeling

Chemical reviews, 2019-06, Vol.119 (11), p.6509-6560

2019

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Theory of 1,3-Dipolar Cycloadditions: Distortion/Interaction and Frontier Molecular Orbital Models

Journal of the American Chemical Society, 2008-08, Vol.130 (31), p.10187-10198

2008

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Dirhodium-catalyzed C-H arene amination using hydroxylamines

Science (American Association for the Advancement of Science), 2016-09, Vol.353 (6304), p.1144-1147

2016

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Distortion/Interaction Energy Control of 1,3-Dipolar Cycloaddition Reactivity

Journal of the American Chemical Society, 2007-09, Vol.129 (35), p.10646-10647

2007

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Rapid Synthesis of Fused N-Heterocycles by Transition-Metal-Free Electrophilic Amination of Arene CH Bonds

Angewandte Chemie (International ed.), 2014-03, Vol.53 (10), p.2701-2705

2014

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Organocatalytic Aryl–Aryl Bond Formation: An Atroposelective [3,3]‑Rearrangement Approach to BINAM Derivatives

Journal of the American Chemical Society, 2013-05, Vol.135 (20), p.7414-7417

2013

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Direct Stereospecific Synthesis of Unprotected N-H and N-Me Aziridines from Olefins

Science (American Association for the Advancement of Science), 2014-01, Vol.343 (6166), p.61-65

2014

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Transition-Metal-Free Direct Arylation: Synthesis of Halogenated 2‑Amino-2′-hydroxy-1,1′-biaryls and Mechanism by DFT Calculations

Journal of the American Chemical Society, 2013-05, Vol.135 (19), p.7086-7089

2013

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Bifurcations on Potential Energy Surfaces of Organic Reactions

Angewandte Chemie (International ed.), 2008-09, Vol.47 (40), p.7592-7601

2008

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Understanding Formation and Roles of NiII Aryl Amido and NiIII Aryl Amido Intermediates in Ni-Catalyzed Electrochemical Aryl Amination Reactions

Journal of the American Chemical Society, 2023-07, Vol.145 (29), p.16130-16141

2023

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Practical Organocatalytic Synthesis of Functionalized Non-C2-Symmetrical Atropisomeric Biaryls

Angewandte Chemie (International ed.), 2016-01, Vol.55 (2), p.566-571

International ed. in English, 2016

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Elusive Metal-Free Primary Amination of Arylboronic Acids: Synthetic Studies and Mechanism by Density Functional Theory

Journal of the American Chemical Society, 2012-11, Vol.134 (44), p.18253-18256

2012

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Coordination-induced O-H/N-H bond weakening by a redox non-innocent, aluminum-containing radical

Nature communications, 2024-02, Vol.15 (1), p.1315-1315, Article 1315

2024

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Main-Group Compounds Selectively Oxidize Mixtures of Methane, Ethane, and Propane to Alcohol Esters

Science (American Association for the Advancement of Science), 2014-03, Vol.343 (6176), p.1232-1237

2014

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Intermolecular N–H Oxidative Addition of Ammonia, Alkylamines, and Arylamines to a Planar σ3‑Phosphorus Compound via an Entropy-Controlled Electrophilic Mechanism

Journal of the American Chemical Society, 2014-03, Vol.136 (12), p.4640-4650

2014

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Computational Transition-State Design Provides Experimentally Verified Cr(P,N) Catalysts for Control of Ethylene Trimerization and Tetramerization

ACS catalysis, 2018-02, Vol.8 (2), p.1138-1142

2018

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Why Two Metals Are Better Than One for Heterodinuclear Cobalt–Zirconium-Catalyzed Kumada Coupling

Organometallics, 2018-11, Vol.37 (22), p.4195-4203

2018

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Reactivity and Regioselectivity in 1,3-Dipolar Cycloadditions of Azides to Strained Alkynes and Alkenes: A Computational Study

Journal of the American Chemical Society, 2009-06, Vol.131 (23), p.8121-8133

2009

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Conceptual, Qualitative, and Quantitative Theories of 1,3-Dipolar and Diels-Alder Cycloadditions Used in Synthesis

Advanced synthesis & catalysis, 2006-11, Vol.348 (16-17), p.2337-2361

2006

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Electrophilic, Ambiphilic, and Nucleophilic C−H Bond Activation: Understanding the Electronic Continuum of C−H Bond Activation Through Transition-State and Reaction Pathway Interaction Energy Decompositions

Organometallics, 2010-12, Vol.29 (23), p.6459-6472

2010

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Singlet−Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-01, Vol.115 (1), p.76-83

2011

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Transition-State Metal Aryl Bond Stability Determines Regioselectivity in Palladium Acetate Mediated C–H Bond Activation of Heteroarenes

Organic letters, 2012-07, Vol.14 (14), p.3680-3683

2012

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Catalytic Dinuclear Nickel Spin Crossover Mechanism and Selectivity for Alkyne Cyclotrimerization

ACS catalysis, 2017-07, Vol.7 (7), p.4796-4804

2017

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Unrestricted Prescriptions for Open-Shell Singlet Diradicals: Using Economical Ab Initio and Density Functional Theory to Calculate Singlet–Triplet Gaps and Bond Dissociation Curves

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-05, Vol.116 (20), p.4922-4929

2012

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Quasiclassical Direct Dynamics Trajectory Simulations of Organometallic Reactions

Design and Optimization of Catalysts Based on Mechanistic Insights Derived from Quantum Chemical Reaction Modeling

Theory of 1,3-Dipolar Cycloadditions: Distortion/Interaction and Frontier Molecular Orbital Models

Dirhodium-catalyzed C-H arene amination using hydroxylamines

Distortion/Interaction Energy Control of 1,3-Dipolar Cycloaddition Reactivity

Rapid Synthesis of Fused N-Heterocycles by Transition-Metal-Free Electrophilic Amination of Arene CH Bonds

Organocatalytic Aryl–Aryl Bond Formation: An Atroposelective [3,3]‑Rearrangement Approach to BINAM Derivatives

Direct Stereospecific Synthesis of Unprotected N-H and N-Me Aziridines from Olefins

Transition-Metal-Free Direct Arylation: Synthesis of Halogenated 2‑Amino-2′-hydroxy-1,1′-biaryls and Mechanism by DFT Calculations

Bifurcations on Potential Energy Surfaces of Organic Reactions

Understanding Formation and Roles of NiII Aryl Amido and NiIII Aryl Amido Intermediates in Ni-Catalyzed Electrochemical Aryl Amination Reactions

Practical Organocatalytic Synthesis of Functionalized Non-C2-Symmetrical Atropisomeric Biaryls

Elusive Metal-Free Primary Amination of Arylboronic Acids: Synthetic Studies and Mechanism by Density Functional Theory

Coordination-induced O-H/N-H bond weakening by a redox non-innocent, aluminum-containing radical

Main-Group Compounds Selectively Oxidize Mixtures of Methane, Ethane, and Propane to Alcohol Esters

Intermolecular N–H Oxidative Addition of Ammonia, Alkylamines, and Arylamines to a Planar σ3‑Phosphorus Compound via an Entropy-Controlled Electrophilic Mechanism

Computational Transition-State Design Provides Experimentally Verified Cr(P,N) Catalysts for Control of Ethylene Trimerization and Tetramerization

Why Two Metals Are Better Than One for Heterodinuclear Cobalt–Zirconium-Catalyzed Kumada Coupling

Reactivity and Regioselectivity in 1,3-Dipolar Cycloadditions of Azides to Strained Alkynes and Alkenes: A Computational Study

Conceptual, Qualitative, and Quantitative Theories of 1,3-Dipolar and Diels-Alder Cycloadditions Used in Synthesis

Electrophilic, Ambiphilic, and Nucleophilic C−H Bond Activation: Understanding the Electronic Continuum of C−H Bond Activation Through Transition-State and Reaction Pathway Interaction Energy Decompositions

Singlet−Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory

Transition-State Metal Aryl Bond Stability Determines Regioselectivity in Palladium Acetate Mediated C–H Bond Activation of Heteroarenes

Catalytic Dinuclear Nickel Spin Crossover Mechanism and Selectivity for Alkyne Cyclotrimerization

Unrestricted Prescriptions for Open-Shell Singlet Diradicals: Using Economical Ab Initio and Density Functional Theory to Calculate Singlet–Triplet Gaps and Bond Dissociation Curves

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