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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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Inorganic Chemistry

Working Paper

Observation of an Intermediate to H2 Binding in a Metal–organic Framework

Brandon R. Barnett, Hayden A. Evans, Gregory M. Su, Henry Z. H. Jiang, Romit Chakraborty, Didier Banyeretse, Tyler Hartman, Madison Martinez, Benjamin A. Trump, Jacob Tarver, Matthew Dods, Lena M. Funke, Jonas Börgel, Jeffrey A. Reimer, Walter S. Drisdell, Katherine Hurst, Thomas Gennett, Stephen A. FitzGerald, Craig M. Brown, Martin Head-Gordon, Jeffrey R. Long

Version 2 posted 23 June 2021

789

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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

839

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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

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

444

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Theoretical and Computational Chemistry

Working Paper

Sparsity of the Electron Repulsion Integral Tensor Using Different Localized Virtual Orbital Representations in Local Second Order Møller-Plesset Theory

Zhenling Wang, Abdulrahman Aldossary, Martin Head-Gordon

Version 1 posted 28 November 2022

272

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Theoretical and Computational Chemistry

Working Paper

Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas-Phase and Solvents Ranging from Hexanes to Acetonitrile

James Shee, Martin Head-Gordon

Version 1 posted 23 June 2020

660

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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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Theoretical and Computational Chemistry

Working Paper

How Accurate Are Static Polarizability Predictions from Density Functional Theory? An Assessment over 132 Species at Equilibrium Geometry

Diptarka Hait, Martin Head-Gordon

Version 2 posted 13 July 2018

999

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Inorganic Chemistry

Working Paper

Metal–Ligand Exchange Coupling Promotes Iron-Catalyzed Electrochemical CO2 Reduction at Low Overpotentials

Jeffrey Derrick, Matthias Loipersberger, Diana Iovan, Peter T. Smith, Khetpakorn Chakarawet, Jeffrey R. Long, Martin Head-Gordon, Christopher Chang

Version 1 posted 02 March 2020

1,199

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2

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

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

Observation of an Intermediate to H2 Binding in a Metal–organic Framework

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

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

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

Sparsity of the Electron Repulsion Integral Tensor Using Different Localized Virtual Orbital Representations in Local Second Order Møller-Plesset Theory

Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas-Phase and Solvents Ranging from Hexanes to Acetonitrile

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

How Accurate Are Static Polarizability Predictions from Density Functional Theory? An Assessment over 132 Species at Equilibrium Geometry

Metal–Ligand Exchange Coupling Promotes Iron-Catalyzed Electrochemical CO2 Reduction at Low Overpotentials

39 results in Authors: Martin Head-Gordon