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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

446

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Physical Chemistry

Working Paper

Stripping off of the Hydration Shells in the Double Layer Formation: Water Networks Matter

Serena Rosa Alfarano, Simone Pezzotti, Christopher Stein, Zhou Lin, federico sebastiani, Sarah Funke, Katja Mauelshagen, Claudius Hoberg, Inga kolling, Chun Yu Ma, T Ockelmann, G. Schwaab, Li Fu, JB brubach, roy pascale, Martin Head-Gordon, Marie-Pierre Gaigeot, Kristina Tschulik, martina havenith

Version 1 posted 09 February 2021

661

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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

611

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Theoretical and Computational Chemistry

Working Paper

What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? a Study Using near Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds.

Diptarka Hait, Norman Tubman, Daniel Levine, K. Birgitta Whaley, Martin Head-Gordon

Version 2 posted 22 August 2019

1,438

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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

878

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Theoretical and Computational Chemistry

Working Paper

Molecular Growth upon Ionization of Van Der Waals Clusters Containing HCCH and HCN is a Pathway to Prebiotic Molecules

Tamar Stein, Partha P. Bera, Timothy J. Lee, Martin Head-Gordon

Version 1 posted 24 June 2020

514

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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

842

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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

428

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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

458

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Physical Chemistry

Working Paper

A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals

Justin Talbot, Romit Chakraborty, Hengyuan Shen, Martin Head-Gordon

Version 1 posted 23 May 2023

332

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Refine Search

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

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

Stripping off of the Hydration Shells in the Double Layer Formation: Water Networks Matter

Modeling Molecules Under Pressure with Gaussian Potentials

What Levels of Coupled Cluster Theory Are Appropriate for Transition Metal Systems? a Study Using near Exact Quantum Chemical Values for 3d Transition Metal Binary Compounds.

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

Molecular Growth upon Ionization of Van Der Waals Clusters Containing HCCH and HCN is a Pathway to Prebiotic Molecules

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

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

A Free Energy Decomposition Analysis: Insight into Binding Thermodynamics from Absolutely Localized Molecular Orbitals

45 results in Authors: Martin Head-Gordon