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Organometallic Chemistry

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Quantum-Mechanical Transition-State Model Combined with Machine Learning Provides Catalyst Design Features for Selective Cr Olefin Oligomerization

Steven Maley, Doo-Hyun Kwon, Nick Rollins, Johnathan Stanley, Orson Sydora, Steven M. Bischof, Daniel Ess

418

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Classification of Disrotatory IRC and Conrotatory Non-IRC Trajectory Motion for Cyclopropyl Radical Ring Opening

Steven Maley, Jesse Melville, Spencer Yu, Cal Hargis, Reid Hamilton, Benjamin Grant, Matthew Teynor, Daniel Ess

212

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Catalysis

Working Paper

Catalysis with a Skip: Dynamically Coupled Addition, Proton Transfer, and Elimination During Au- and Pd-Catalyzed Diol Cyclization

Matthew Teynor, Windsor Scott, Daniel Ess

110

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Organometallic Chemistry

Working Paper

Mechanistic Molecular Motion of Transition-Metal Mediated Beta-Hydride Transfer: Quasiclassical Trajectories Reveal Dynamically Ballistic, Dynamically Unrelaxed, Two Step, and Concerted Mechanisms

Josh Wheeler, Ryan Carlsen, Daniel Ess

359

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Organometallic Chemistry

Working Paper

Bimetallic Cooperativity with a 2-Phosphinoimidazole-Derived Pd(II) Dimer Enables Naphthalene Synthesis via dimeric Pd(III) Catalysis

Chloe C. Ence, S. Hadi Nazari, Mariur Rodriguez Moreno, Manase F. Matu, Samantha G. Kulka, Erin E. Martinez, Kyle J. Gassaway, Gabriel A. Valdivia-Berroeta, Stacey J. Smith, Daniel Ess, David Michaelis

392

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1

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Catalysis

Working Paper

H/D Exchange Under Mild Conditions in Arenes and Unactivated Alkanes with C6D6 and D2O Using Rigid, Electron-rich Iridium PCP Pincer Complexes

Joel D. Smith, George Durrant, Daniel Ess, Warren Piers

527

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Organometallic Chemistry

Working Paper

Time-Resolved UV-IR Experiments that Suggest Photoactivated Fe-Cu Dinuclear Catalyst

Kyle Clark, Jacob Davis, Doo-Hyun Kwon, Erin E. Martinez, Michael R. Talley, David Michaelis, Daniel Ess, Matthew Asplund

189

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Organometallic Chemistry

Working Paper

Carbene Character in a Series of Neutral PCcarbeneP Cobalt(I) Complexes – Radical Carbenes Versus Nucleophilic Carbenes

Marissa Clapson, Justin Kirkland, Warren Piers, Daniel Ess, Benjamin Gelfand, Jian-Bin Lin

265

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Catalysis

Working Paper

Transition-State Analysis Reveals Unexpected Coordination-Specific Reactivity that Drives Alkene Dimerization by Sulfated Metal–Organic Frameworks

Bo Yang, Jose Mendez-Arroyo, Camille May, Jianhua Yao, Daniel Ess

78

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Catalysis

Working Paper

Understanding Formation and Roles of Ni(II) Aryl Amido and Ni(III) Aryl Amido Intermediates in Ni-Catalyzed Electrochemical Aryl Amination Reactions

Jian Luo, Michael Davenport, Chad Callister, Shelley Minteer, Daniel Ess, Tianbiao Liu

362

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12 results in Daniel Ess in Authors: Daniel Ess

Quantum-Mechanical Transition-State Model Combined with Machine Learning Provides Catalyst Design Features for Selective Cr Olefin Oligomerization

Machine Learning Classification of Disrotatory IRC and Conrotatory Non-IRC Trajectory Motion for Cyclopropyl Radical Ring Opening

Catalysis with a Skip: Dynamically Coupled Addition, Proton Transfer, and Elimination During Au- and Pd-Catalyzed Diol Cyclization

Mechanistic Molecular Motion of Transition-Metal Mediated Beta-Hydride Transfer: Quasiclassical Trajectories Reveal Dynamically Ballistic, Dynamically Unrelaxed, Two Step, and Concerted Mechanisms

Bimetallic Cooperativity with a 2-Phosphinoimidazole-Derived Pd(II) Dimer Enables Naphthalene Synthesis via dimeric Pd(III) Catalysis

H/D Exchange Under Mild Conditions in Arenes and Unactivated Alkanes with C6D6 and D2O Using Rigid, Electron-rich Iridium PCP Pincer Complexes

Time-Resolved UV-IR Experiments that Suggest Photoactivated Fe-Cu Dinuclear Catalyst

Carbene Character in a Series of Neutral PCcarbeneP Cobalt(I) Complexes – Radical Carbenes Versus Nucleophilic Carbenes

Transition-State Analysis Reveals Unexpected Coordination-Specific Reactivity that Drives Alkene Dimerization by Sulfated Metal–Organic Frameworks

Understanding Formation and Roles of Ni(II) Aryl Amido and Ni(III) Aryl Amido Intermediates in Ni-Catalyzed Electrochemical Aryl Amination Reactions

12 results in Authors: Daniel Ess