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Physical Chemistry

Working Paper

Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments

Sohag Biswas, Hyuna Kwon, Kelley Barsanti, Nanna Myllys, James N. Smith, Bryan Wong

Version 2 posted 03 November 2020

694

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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

1,608

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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

303

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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

938

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Theoretical and Computational Chemistry

Working Paper

Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations

Punyaslok Pattnaik, Shampa Raghunathan, Tarun Kalluri, Prabhakar Bhimalapuram, C. V. Jawahar, U. Deva Priyakumar

Version 1 posted 08 May 2020

1,145

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Energy

Working Paper

Ab Initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries

David Carrasco-Busturia, Steen Lysgaard, Piotr Jankowski, Tejs Vegge, Arghya Bhowmik, Juan Maria García Lastra

Version 2 posted 08 March 2021

500

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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

751

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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

1,146

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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

1,850

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1

Citations

Physical Chemistry

Working Paper

Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab-initio Molecular Dynamics

Sharma Yamijala, Giorgio Nava, Zulfikhar A. Ali, Davide Beretta, Bryan Wong, Lorenzo Mangolini

Version 1 posted 01 December 2020

541

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Refine Search

55 results in ab initio molecular dynamics in Keywords: ab initio molecular dynamics

Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments

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

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

Cation Dynamics and Structural Stabilization in Formamidinium Lead Iodide Perovskites

Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations

Ab Initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries

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

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

Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab-initio Molecular Dynamics

55 results in Keywords: ab initio molecular dynamics