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Theoretical and Computational Chemistry

Working Paper

Benchmark Assessment of Molecular Geometries and Energies from Small Molecule Force Fields

Victoria T. Lim, David F. Hahn, Gary Tresadern, Christopher I. Bayly, David Mobley

Version 2 posted 13 August 2020

1,403

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1

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Theoretical and Computational Chemistry

Working Paper

Two Faces of the Two Phase Thermodynamic Model

Ádám Madarász, Andrea Hamza, Dávid Ferenc, Imre Bakó

Version 3 posted 22 September 2021

702

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Theoretical and Computational Chemistry

Working Paper

Optimized Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters Based on Liquid-State Data

Sophie Kantonen, Hari S. Muddana, Niel M. Henriksen, Lee-Ping Wang, Michael Gilson

Version 1 posted 29 July 2019

732

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

Jian Yin, Niel M. Henriksen, Hari S. Muddana, Michael K. Gilson

Version 2 posted 02 April 2018

1,004

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Physical Chemistry

Working Paper

Toward Expanded Diversity of Host-Guest Interactions via Synthesis and Characterization of Cyclodextrin Derivatives

Kathryn Kellett, Samuel A. Kantonen, Brendan M. Duggan, Michael K. Gilson

Version 1 posted 12 January 2018

529

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Theoretical and Computational Chemistry

Working Paper

Toward Learned Chemical Perception of Force Field Typing Rules

Camila Zanette, Caitlin C. Bannan, Christopher I. Bayly, Josh Fass, Michael Gilson, Michael R. Shirts, John Chodera, David Mobley

Version 3 posted 15 October 2018

1,279

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Theoretical and Computational Chemistry

Working Paper

An On-the-fly Approach to Construct Generalized Energy-Based Fragmentation Machine Learning Force Fields of Complex Systems

Zheng Cheng, Zhao Dongbo, Jing Ma, Wei Li, Shuhua Li

Version 1 posted 18 May 2020

763

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Theoretical and Computational Chemistry

Working Paper

On The Importance of Accurate Algorithms for Reliable Molecular Dynamics Simulations

Berk Hess, David van der Spoel, Mark J. Abraham, Erik Lindahl

Version 1 posted 31 December 2019

2,277

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5

Citations

Theoretical and Computational Chemistry

Working Paper

Development of the ChIMES Force Field for Reactive Molecular Systems: Carbon Monoxide at Extreme Conditions

Rebecca Lindsey, Nir Goldman, Laurence E. Fried, Sorin Bastea

Version 2 posted 30 August 2019

815

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Theoretical and Computational Chemistry

Working Paper

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley

Version 1 posted 11 September 2017

2,422

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67 results in force field in Keywords: force field

Benchmark Assessment of Molecular Geometries and Energies from Small Molecule Force Fields

Two Faces of the Two Phase Thermodynamic Model

Optimized Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters Based on Liquid-State Data

Bind3P: Optimization of a Water Model with Host-Guest Binding Data

Toward Expanded Diversity of Host-Guest Interactions via Synthesis and Characterization of Cyclodextrin Derivatives

Toward Learned Chemical Perception of Force Field Typing Rules

An On-the-fly Approach to Construct Generalized Energy-Based Fragmentation Machine Learning Force Fields of Complex Systems

On The Importance of Accurate Algorithms for Reliable Molecular Dynamics Simulations

Development of the ChIMES Force Field for Reactive Molecular Systems: Carbon Monoxide at Extreme Conditions

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

67 results in Keywords: force field