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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

384

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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

649

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Inorganic Chemistry

Working Paper

Differential Penetration of Ethanol and Water in Si-Chabazite: High Pressure Dehydration of Azeotrope Solution

Giorgia Confalonieri, Simona Quartieri, Giovanna Vezzalini, gloria tabacchi, Ettore Fois, T. Jean Daou, Rossella Arletti

Version 1 posted 27 March 2019

575

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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

1,117

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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

651

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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

1,185

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Physical Chemistry

Working Paper

Synthesis of RNA nucleotides in plausible prebiotic conditions from ab initio computer simulations

Andrea Pérez-Villa, A. Marco Saitta, Thomas Georgelin, Jean-François Lambert, François Guyot, Marie-Christine Maurel, Fabio Pietrucci

Version 4 posted 27 April 2018

1,559

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Theoretical and Computational Chemistry

Working Paper

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob’s Ladder

Timothy Duignan, Gregory K. Schenter, John Fulton, Thomas huthwelker, mahalingam balasubramanian, Mirza Galib, Marcel D. Baer, Jan Wilhelm, Jürg Hutter, Mauro Del Ben, Xiu Song Zhao, Christopher J. Mundy

Version 2 posted 08 November 2019

1,813

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1

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Physical Chemistry

Working Paper

Cation Dynamics and Structural Stabilization in Formamidinium Lead Iodide Perovskites

Kacper Druzbicki, Rasmus Laven, Jeff Armstrong, Lorenzo Malavasi, Felix Fernandez-Alonso, Maths Karlsson

Version 1 posted 26 February 2021

921

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Inorganic Chemistry

Working Paper

Li4.3AlS3.3Cl0.7: A Sulfide-Chloride Lithium Ion Conductor with a Highly Disordered Structure

Jacinthe Gamon, Matthew Dyer, Benjamin Duff, Andrij Vasylenko, Luke Daniels, Michael W. Gaultois, Frederic Blanc, John Bleddyn Claridge, Matthew Rosseinsky

Version 1 posted 21 April 2021

436

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1

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Refine Search

48 results in ab Initio Molecular Dynamics in Keywords: ab Initio Molecular Dynamics

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

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

Differential Penetration of Ethanol and Water in Si-Chabazite: High Pressure Dehydration of Azeotrope Solution

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

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

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

Synthesis of RNA nucleotides in plausible prebiotic conditions from ab initio computer simulations

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob’s Ladder

Cation Dynamics and Structural Stabilization in Formamidinium Lead Iodide Perovskites

Li4.3AlS3.3Cl0.7: A Sulfide-Chloride Lithium Ion Conductor with a Highly Disordered Structure

48 results in Keywords: ab Initio Molecular Dynamics