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Physical Chemistry

Working Paper

Bimolecular Reaction Dynamics in the Phenyl - Silane System: Exploring the Prototype of a Radical Substitution Mechanism

Michael Lucas, Aaron M. Thomas, Tao Yang, Ralf I. Kaiser, Alexander M. Mebel, Diptarka Hait, Martin Head-Gordon

Version 1 posted 02 August 2018

841

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Theoretical and Computational Chemistry

Working Paper

Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States

Katherine J. Oosterbaan, Alec F. White, Diptarka Hait, Martin Head-Gordon

Version 1 posted 13 December 2019

445

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Theoretical and Computational Chemistry

Working Paper

Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties

Matthias Loipersberger, Yuezhi Mao, Martin Head-Gordon

Version 1 posted 12 December 2019

439

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Theoretical and Computational Chemistry

Working Paper

Revealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition

James Shee, Matthias Loipersberger, Diptarka Hait, Joonho Lee, Martin Head-Gordon

Version 1 posted 17 February 2021

387

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Theoretical and Computational Chemistry

Working Paper

Computational Modeling Predicts the Stability of Both Pd+ and Pd2+ Ion-Exchanged into H-CHA

Jeroen Van der Mynsbrugge, Martin Head-Gordon, Alexis T. Bell

Version 1 posted 16 November 2020

530

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Theoretical and Computational Chemistry

Working Paper

Dynamic signature of electronically nonadiabatic coupling in sodium hydride: a rigorous test for the symmetric quasi-classical model applied to realistic, ab initio electronic states.

Justin J. Talbot, Martin Head-Gordon, William H. Miller, Stephen J. Cotton

Version 1 posted 13 October 2021

295

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Catalysis

Working Paper

Exchange Coupling Determines Metal-Dependent Efficiency for Iron- and Cobalt-Catalyzed Photochemical CO2 Reduction

Patricia De La Torre, Jeffrey Derrick, Andrew Snider, Peter Smith, Matthias Loipersberger, Martin Head-Gordon, Christopher Chang

Version 1 posted 28 April 2022

285

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Theoretical and Computational Chemistry

Working Paper

Modeling Molecules Under Pressure with Gaussian Potentials

Maximilian Scheurer, Andreas Dreuw, Evgeny Epifanovsky, Martin Head-Gordon, Tim Stauch

Version 1 posted 23 November 2020

576

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Theoretical and Computational Chemistry

Working Paper

The Local Environment of Iron Determines the Rupture Force of Rubredoxin and Not Hydrogen Bond Networks

Maximilian Scheurer, Andreas Dreuw, Martin Head-Gordon, Tim Stauch

Version 1 posted 20 April 2020

503

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Theoretical and Computational Chemistry

Working Paper

Consistent Inclusion of Continuum Solvation in Energy Decomposition Analysis: Theory and Application to Molecular CO2 Reduction Catalysts

Yuezhi Mao, Matthias Loipersberger, Kareesa Kron, Jeffrey Derrick, Christopher Chang, Shaama Mallikarjun Sharada, Martin Head-Gordon

Version 1 posted 08 October 2020

339

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40 results in Martin Head-Gordon in Authors: Martin Head-Gordon

Bimolecular Reaction Dynamics in the Phenyl - Silane System: Exploring the Prototype of a Radical Substitution Mechanism

Generalized Single Excitation Configuration Interaction: An Investigation into the Impact of the Inclusion of Non-Orthogonality on the Calculation of Core-Excited States

Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties

Revealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition

Computational Modeling Predicts the Stability of Both Pd+ and Pd2+ Ion-Exchanged into H-CHA

Dynamic signature of electronically nonadiabatic coupling in sodium hydride: a rigorous test for the symmetric quasi-classical model applied to realistic, ab initio electronic states.

Exchange Coupling Determines Metal-Dependent Efficiency for Iron- and Cobalt-Catalyzed Photochemical CO2 Reduction

Modeling Molecules Under Pressure with Gaussian Potentials

The Local Environment of Iron Determines the Rupture Force of Rubredoxin and Not Hydrogen Bond Networks

Consistent Inclusion of Continuum Solvation in Energy Decomposition Analysis: Theory and Application to Molecular CO2 Reduction Catalysts

40 results in Authors: Martin Head-Gordon