Search

Physical Chemistry

Working Paper

Infinite Dilution Activity Coefficients as Constraints for Force Field Parameterization and Method Development

Guilherme Duarte Ramos Matos, Gaetano Calabró, David Mobley

Version 3 posted 05 March 2019

1,244

Downloads

Chemical Engineering and Industrial Chemistry

Working Paper

Self-Diffusion Coefficients of Methane/n-Hexane Mixtures at High Pressures: An Evaluation of the Finite-Size Effect and a Comparison of Force Fields

Thiago José Pinheiro dos Santos, Charlles Abreu, Bruno Horta, Frederico W. Tavares

Version 1 posted 14 August 2019

765

Downloads

Theoretical and Computational Chemistry

Working Paper

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

Joshua Horton, Alice Allen, Leela Dodda, Daniel Cole

Version 2 posted 11 February 2019

2,086

Downloads

Theoretical and Computational Chemistry

Working Paper

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

Daniel Cole, Letif Mones, Gábor Csányi

Version 2 posted 03 September 2019

1,202

Downloads

Materials Science

Working Paper

Molecular Dynamics Simulations of the “Breathing” Phase Transformation of MOF Nanocrystallites

Julian Keupp, Rochus Schmid

Version 1 posted 17 June 2019

1,101

Downloads

1

Citations

Physical Chemistry

Working Paper

Chemical Accuracy in Modeling Halide Ion Hydration from Many-Body Representations

Paesani Lab, Pushp Bajaj, Marc Riera

Version 1 posted 09 July 2018

1,166

Downloads

Physical Chemistry

Working Paper

Adsorption of Amino Acids on Graphene: Assessment of Current Force Fields

Siva Dasetty, John K. Barrows, Sapna Sarupria

Version 2 posted 30 January 2019

1,236

Downloads

Theoretical and Computational Chemistry

Working Paper

Ab initio derived force fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

Johannes P. Dürholt, Guillaume Fraux, François-Xavier Coudert, Rochus Schmid

Version 1 posted 12 November 2018

1,127

Downloads

Theoretical and Computational Chemistry

Working Paper

Influence of Flexible Side-Chains on the Breathing Phase Transition of Pillared Layer MOFs: A Force Field Investigation

Julian Keupp, Johannes P. Dürholt, Rochus Schmid

Version 1 posted 27 January 2020

895

Downloads

Theoretical and Computational Chemistry

Working Paper

Molecular Dynamics Using Non-Variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model

Pier Paolo Poier, Louis Lagardere, Jean-Philip Piquemal, Frank Jensen

Version 2 posted 23 September 2019

906

Downloads

Refine Search

29 results in Force Fields in Keywords: Force Fields

Infinite Dilution Activity Coefficients as Constraints for Force Field Parameterization and Method Development

Self-Diffusion Coefficients of Methane/n-Hexane Mixtures at High Pressures: An Evaluation of the Finite-Size Effect and a Comparison of Force Fields

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

Molecular Dynamics Simulations of the “Breathing” Phase Transformation of MOF Nanocrystallites

Chemical Accuracy in Modeling Halide Ion Hydration from Many-Body Representations

Adsorption of Amino Acids on Graphene: Assessment of Current Force Fields

Ab initio derived force fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

Influence of Flexible Side-Chains on the Breathing Phase Transition of Pillared Layer MOFs: A Force Field Investigation

Molecular Dynamics Using Non-Variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model

29 results in Keywords: Force Fields