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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

1,582

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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

1,189

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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

673

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Earth, Space, and Environmental Chemistry

Working Paper

Sulphur and Molybdenum Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics

Scott D. Midgley, Devis Di Tommaso, Dominik Fleitmann, Ricardo Grau-Crespo

Version 1 posted 07 May 2021

336

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Chemical Engineering and Industrial Chemistry

Working Paper

Prediction of the Osmotic/activity Coefficients of Alkali Hydroxide Electrolytes

Timothy Duignan, Xiu Song Zhao

Version 2 posted 08 September 2021

409

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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

561

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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

96

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Earth, Space, and Environmental Chemistry

Review

Advanced Experimental and Computational Approaches for Advanced Reduction of PFAS Contaminants

Sohag Biswas, Xian Wang, Bryan Wong

Version 1 posted 05 March 2024

141

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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

295

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Physical Chemistry

Working Paper

Characterization of sulfur/carbon copolymer cathodes for Li-S batteries: a combined experimental and ab initio Raman spectroscopy study

Rana Kiani, Matthias Steimecke, Marah Alqaisi, Michael Bron, Daniel Sebastiani, Pouya Partovi-Azar

Version 1 posted 15 March 2023

183

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53 results in Ab initio molecular dynamics in Keywords: Ab initio molecular dynamics

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

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

Sulphur and Molybdenum Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics

Prediction of the Osmotic/activity Coefficients of Alkali Hydroxide Electrolytes

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

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

Advanced Experimental and Computational Approaches for Advanced Reduction of PFAS Contaminants

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

Characterization of sulfur/carbon copolymer cathodes for Li-S batteries: a combined experimental and ab initio Raman spectroscopy study

53 results in Keywords: Ab initio molecular dynamics