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Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding

Abylay Katbashev, Marcel Stahn, Thomas Rose, Vahideh Alizadeh, Marvin Friede, Christoph Plett, Pit Steinbach, Sebastian Ehlert

Version 1 posted 10 December 2024

142

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Physical Chemistry

Working Paper

Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics

Sohag Biswas, Bryan Wong

Version 1 posted 28 January 2021

421

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Theoretical and Computational Chemistry

Working Paper

Refining Molecular Dynamics of Choline Chloride:Lactic Acid Deep Eutectic Solvent: Impact of Lactic Acid Ratio

Jon Zubeltzu, Elixabete Rezabal

Version 1 posted 11 March 2024

227

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Energy

Working Paper

Oligomerization of lithium ions in water-in-salt electrolytes

Kateryna Goloviznina, Alessandra Serva, Mathieu Salanne

Version 1 posted 26 October 2023

369

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Theoretical and Computational Chemistry

Working Paper

Boosting the Modeling of InfraRed and Raman Spectra of Bulk Phase Chromophores with Machine Learning

Abir KEBABSA, François MAUREL, Éric BRÉMOND

Version 2 posted 18 July 2024

192

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Organometallic Chemistry

Working Paper

Morphology of Lithium Halides in Tetrahydrofuran from Molecular Dynamics with Machine Learning Potentials

Marinella de Giovanetti, Sondre H. Hopen Eliasson, Sigbjørn Løland Bore, Odile Eisenstein, Michele Cascella

Version 2 posted 08 November 2024

244

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Earth, Space, and Environmental Chemistry

Working Paper

Unravelling the nature of glyphosate binding to goethite surfaces by ab initio molecular dynamics simulations

Ashour A. Ahmed, P. Leinweber, Oliver Kühn

Version 1 posted 15 September 2017

1,202

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Catalysis

Working Paper

Solvation at Metal/water Interfaces: An Ab Initio Molecular Dynamics Benchmark of Common Computational Approaches

Hendrik Heenen, Joseph Gauthier, Henrik Høgh Kristoffersen, Thomas Ludwig, Karen Chan

Version 1 posted 13 January 2020

758

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Physical Chemistry

Working Paper

Acceleration vs Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics

Sharma Yamijala, Zulfikhar A. Ali, Bryan Wong

Version 1 posted 17 September 2019

783

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Physical Chemistry

Working Paper

A First-Principles Computational Comparison of the Aqueous Anatase TiO2 (001) Interface and the Disordered, Fluorinated TiO2 Interface

Kyle Reeves, Damien Dambournet, Christel Laberty-Robert, Rodolphe Vuilleumier, Mathieu Salanne

Version 1 posted 12 September 2018

1,153

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Refine Search

57 results in Ab Initio Molecular Dynamics in Keywords: Ab Initio Molecular Dynamics

Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding

Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics

Refining Molecular Dynamics of Choline Chloride:Lactic Acid Deep Eutectic Solvent: Impact of Lactic Acid Ratio

Oligomerization of lithium ions in water-in-salt electrolytes

Boosting the Modeling of InfraRed and Raman Spectra of Bulk Phase Chromophores with Machine Learning

Morphology of Lithium Halides in Tetrahydrofuran from Molecular Dynamics with Machine Learning Potentials

Unravelling the nature of glyphosate binding to goethite surfaces by ab initio molecular dynamics simulations

Solvation at Metal/water Interfaces: An Ab Initio Molecular Dynamics Benchmark of Common Computational Approaches

Acceleration vs Accuracy: Influence of Basis Set Quality on the Mechanism and Dynamics Predicted by Ab Initio Molecular Dynamics

A First-Principles Computational Comparison of the Aqueous Anatase TiO2 (001) Interface and the Disordered, Fluorinated TiO2 Interface

57 results in Keywords: Ab Initio Molecular Dynamics