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Revisiting the Thermodynamic Stability of Indomethacin Polymorphs with Low-Frequency Vibrational Spectroscopy and Quantum Mechanical Simulations

Michael Ruggiero, Joshua J. Sutton, Sara J. Fraser-Miller, Adam J. Zaczek, Timothy M. Korter, Keith Gordon, J. Axel Zeitler

Version 1 posted 19 April 2018

632

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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

1,118

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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

1,186

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Earth, Space, and Environmental Chemistry

Review

Beyond Conventional DFT: Advanced Quantum Dynamical Methods for Understanding Degradation of Per- and Polyfluoroalkyl Substances (PFAS)

Sohag Biswas, Bryan Wong

Version 1 posted 18 August 2023

141

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Theoretical and Computational Chemistry

Working Paper

Insights into the stability of engineered mini-proteins from their dynamic electronic properties

Adam Steeves, Heather Kulik

Version 1 posted 17 June 2022

205

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Materials Chemistry

Working Paper

Oxide Ion Dynamics in Hexagonal Perovskite Mixed Conductor Ba7Nb4MoO20: A Comprehensive Ab Initio Molecular Dynamics Study

Bettina Schwaighofer, Markus Appel, Miguel Angel Gonzalez, Ivana Radosavljevic Evans

Version 1 posted 11 October 2023

172

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Energy

Working Paper

Water diffusion in supramolecular cages revealed by ab initio molecular dynamics simulations

Lei Lei, Zhenyu Yang, Shaodong Zhang, Ming Li, Sanliang Ling

Version 1 posted 27 February 2023

186

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Analytical Chemistry

Working Paper

Effect of Surface Roughness on Electrochemical Adsorption/Desorption of Dopamine by Carbonaceous Electrodes

Alexander Zestos, Hanning Chen

Version 1 posted 02 February 2021

387

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1

Citations

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

441

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1

Citations

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

925

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53 results in Ab initio Molecular Dynamics in Keywords: Ab initio Molecular Dynamics

Revisiting the Thermodynamic Stability of Indomethacin Polymorphs with Low-Frequency Vibrational Spectroscopy and Quantum Mechanical Simulations

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

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

Beyond Conventional DFT: Advanced Quantum Dynamical Methods for Understanding Degradation of Per- and Polyfluoroalkyl Substances (PFAS)

Insights into the stability of engineered mini-proteins from their dynamic electronic properties

Oxide Ion Dynamics in Hexagonal Perovskite Mixed Conductor Ba7Nb4MoO20: A Comprehensive Ab Initio Molecular Dynamics Study

Water diffusion in supramolecular cages revealed by ab initio molecular dynamics simulations

Effect of Surface Roughness on Electrochemical Adsorption/Desorption of Dopamine by Carbonaceous Electrodes

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

Cation Dynamics and Structural Stabilization in Formamidinium Lead Iodide Perovskites

53 results in Keywords: Ab initio Molecular Dynamics