Search

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

Downloads

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

Downloads

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

Downloads

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

Downloads

Theoretical and Computational Chemistry

Working Paper

Solvation structure and dynamics of Li and LiO2 and their transformation in non-aqueous organic electrolyte solvents from first-principles simulations

Behnaz Rahmani Didar, Axel Gross

Version 1 posted 24 December 2021

265

Downloads

Physical Chemistry

Working Paper

Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations

Sharma Yamijala, Hyuna Kwon, Juchen Guo, Bryan Wong

Version 1 posted 02 February 2021

750

Downloads

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

586

Downloads

1

Citations

Catalysis

Working Paper

Free and Internal Energies for the Adsorption of Short Alkanes into the Zeolite SSZ-13 from Ab Initio Molecular Dynamics Simulations

Daniel J. Hutton, Florian Göltl

Version 2 posted 22 August 2023

124

Downloads

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

108

Downloads

Organic Chemistry

Working Paper

Evidence for Oxonium Ions in Ethereal "Hydrogen Chloride"

Corin Wagen, Eric Jacobsen

Version 1 posted 25 October 2022

709

Downloads

Refine Search

48 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

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

Solvation structure and dynamics of Li and LiO2 and their transformation in non-aqueous organic electrolyte solvents from first-principles simulations

Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations

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

Free and Internal Energies for the Adsorption of Short Alkanes into the Zeolite SSZ-13 from Ab Initio Molecular Dynamics Simulations

Advanced Experimental and Computational Approaches for Advanced Reduction of PFAS Contaminants

Evidence for Oxonium Ions in Ethereal "Hydrogen Chloride"

48 results in Keywords: Ab initio Molecular Dynamics