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13 results in Keywords: Force field development

Theoretical and Computational Chemistry

Working Paper

Calculation of the Detonation State of HN3 with Quantum Accuracy

Cong Huy Pham, Rebecca Lindsey, Laurence E. Fried, Nir Goldman

Version 1 posted 07 September 2020

473

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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

763

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Citations

Theoretical and Computational Chemistry

Working Paper

Active Learning for Robust, High-Complexity Reactive Atomistic Simulations

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

Version 1 posted 16 July 2020

366

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Theoretical and Computational Chemistry

Working Paper

Transferable Gaussian Attractive Potentials for Organic/oxide Interfaces

Jérôme Rey, Sarah Blanck, Paul Clabaut, Sophie Loehlé, Stephan Steinmann, Carine Michel

Version 1 posted 05 February 2021

457

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Theoretical and Computational Chemistry

Working Paper

Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields

Mohammad Ghahremanpour, Paul J. van Maaren, Carl Caleman, Geoffrey Hutchison, David van der Spoel

Version 1 posted 03 September 2018

888

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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

208

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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

754

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Citations

Theoretical and Computational Chemistry

Working Paper

Empirical optimization of molecular simulation force fields by Bayesian inference

Jürgen Köfinger, Gerhard Hummer

Version 2 posted 10 August 2021

700

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Theoretical and Computational Chemistry

Working Paper

United atom and coarse grained models for crosslinked polydimethylsiloxane with applications to the rheology of silicone fluids

Aditi Khot, Rebecca Lindsey, James Lewicki, Amitesh Maiti, Nir Goldman, Matthew Kroonblawd

Version 1 posted 21 October 2022

163

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Theoretical and Computational Chemistry

Working Paper

Comparison of coarse-grained and all-atom representations by explicit energy landscape explorations

Yuxin Ma, Antoine Monsavior, Samuela Pasquali, Konstantin Roeder

Version 1 posted 22 November 2021

286

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13 results in Force field development in Keywords: Force field development

Calculation of the Detonation State of HN3 with Quantum Accuracy

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

Active Learning for Robust, High-Complexity Reactive Atomistic Simulations

Transferable Gaussian Attractive Potentials for Organic/oxide Interfaces

Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields

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

KVIK Optimiser - An Enhanced ReaxFF Force Field Training Approach

Empirical optimization of molecular simulation force fields by Bayesian inference

United atom and coarse grained models for crosslinked polydimethylsiloxane with applications to the rheology of silicone fluids

Comparison of coarse-grained and all-atom representations by explicit energy landscape explorations

13 results in Keywords: Force field development