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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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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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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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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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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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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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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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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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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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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

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

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

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

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

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

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

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

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

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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