Search

Theoretical and Computational Chemistry

Working Paper

Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium-Ion Batteries

Florian Fiesinger, Daniel Gaissmaier, Matthias van den Borg, Julian Bessner, Adri C. T. van Duin, Timo Jacob

Version 1 posted 15 September 2022

170

Downloads

Theoretical and Computational Chemistry

Working Paper

Computationally guided synthesis of carbon coated mesoporous silica materials

Nabankur Dasgupta, Qian Mao, Adri van Duin

Version 1 posted 20 November 2023

57

Downloads

Theoretical and Computational Chemistry

Working Paper

Effects of Surface Chemistry on the Mechanochemical Decomposition of Lubricant Additives

Egheosa Ogbomo, Fakhrul H. Bhuiyan, Carlos Ayestaran Latorre, Ashlie Martini, James Ewen

Version 1 posted 26 September 2023

195

Downloads

Theoretical and Computational Chemistry

Working Paper

Hydrophobic nanoconfinement enhances CO2 conversion to H2CO3

Nabankur Dasgupta, Tuan Ho, Susan Rempe, Yifeng Wang

Version 1 posted 08 December 2022

282

Downloads

Theoretical and Computational Chemistry

Working Paper

ReaxFF Parameter Optimization with Monte Carlo and Evolutionary Algorithms: Guidelines and Insights

Ganna Shchygol, Alexei Yakovlev, Tomáš Trnka, Adri C.T. van Duin, Toon Verstraelen

Version 2 posted 31 July 2019

1,498

Downloads

Earth, Space, and Environmental Chemistry

Working Paper

Interfacial Reactivity and Speciation Emerging from Namontmorillonite Interactions with Water and Formic Acid at 200°C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements

Murali Gopal Muraleedharan, Hassnain Asgar, Seung Ho Hahn, Nabankur Dasgupta, Greeshma Gadikota, Adri C.T. van Duin

Version 1 posted 22 October 2020

627

Downloads

Theoretical and Computational Chemistry

Working Paper

KVIK Optimiser - An Enhanced ReaxFF Force Field Training Approach

Daniel Gaissmaier, Matthias van den Borg, Donato Fantauzzi, Timo Jacob

Version 2 posted 04 July 2022

672

Downloads

1

Citations

Materials Science

Working Paper

Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites

Ivan Gallegos, Josh Kemppainen, Jacob Gissinger, Malgorzata Kowalik, Adri van Duin, Kristopher Wise, S. Gowtham, Gregory Odegard

Version 1 posted 22 May 2023

244

Downloads

Theoretical and Computational Chemistry

Working Paper

JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields

Mehmet Cagri Kaymak, Ali Rahnamoun, Kurt A. O'Hearn, Adri C. T. van Duin, Kenneth M. Merz Jr., Hasan Metin Aktulga

Version 2 posted 03 January 2022

2,316

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Substituent Effects on the Thermal Decomposition of Phosphate Esters on Ferrous Surfaces

James Ewen, Carlos Ayestaran Latorre, Chiara Gattinoni, Arash Khajeh, Joshua Moore, Joseph Remias, Ashlie Martini, Daniele Dini

Version 3 posted 09 April 2021

1,250

Downloads

Refine Search

11 results in ReaxFF in Keywords: ReaxFF

Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium-Ion Batteries

Computationally guided synthesis of carbon coated mesoporous silica materials

Effects of Surface Chemistry on the Mechanochemical Decomposition of Lubricant Additives

Hydrophobic nanoconfinement enhances CO2 conversion to H2CO3

ReaxFF Parameter Optimization with Monte Carlo and Evolutionary Algorithms: Guidelines and Insights

Interfacial Reactivity and Speciation Emerging from Namontmorillonite Interactions with Water and Formic Acid at 200°C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements

KVIK Optimiser - An Enhanced ReaxFF Force Field Training Approach

Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites

JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields

Substituent Effects on the Thermal Decomposition of Phosphate Esters on Ferrous Surfaces

11 results in Keywords: ReaxFF