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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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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

1,284

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Physical Chemistry

Working Paper

DNA Nucleobase Under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets

Abderrhamane Semmeq, Michael Badawi, Abdellatif Hasnaoui, Said Ouaskit, Antonio Monari

Version 1 posted 16 April 2020

312

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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

591

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Earth, Space, and Environmental Chemistry

Working Paper

Degradation of Perfluorooctanoic Acid (PFOA) on Aluminum Oxide Surfaces: New Mechanisms from Ab Initio Molecular Dynamics Simulations

Sohag Biswas, Bryan Wong

Version 1 posted 27 March 2023

262

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Materials Chemistry

Review

Towards predictive design of electrolyte solutions by accelerating ab initio simulation with neural networks.

Junji Zhang, Joshua Pagotto, Timothy Duignan

Version 1 posted 02 August 2022

616

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Theoretical and Computational Chemistry

Working Paper

Liquid water simulation using hydrogen bond corrected SCAN and neural network potentials.

Timothy Duignan

Version 2 posted 22 October 2021

676

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1

Citations

Catalysis

Working Paper

High-Temperature Decomposition of Diisopropyl Methylphosphonate (DIMP) on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics

Sohag Biswas, Bryan Wong

Version 1 posted 20 September 2021

203

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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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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

Cation Dynamics and Structural Stabilization in Formamidinium Lead Iodide Perovskites

DNA Nucleobase Under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets

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

Degradation of Perfluorooctanoic Acid (PFOA) on Aluminum Oxide Surfaces: New Mechanisms from Ab Initio Molecular Dynamics Simulations

Towards predictive design of electrolyte solutions by accelerating ab initio simulation with neural networks.

Liquid water simulation using hydrogen bond corrected SCAN and neural network potentials.

High-Temperature Decomposition of Diisopropyl Methylphosphonate (DIMP) on Alumina: Mechanistic Predictions from Ab Initio Molecular Dynamics

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

57 results in Keywords: Ab initio molecular dynamics