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Theoretical and Computational Chemistry

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force field optimization

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3 results in Keywords: force field optimization

Theoretical and Computational Chemistry

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

754

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1

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Theoretical and Computational Chemistry

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

2,499

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1

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Theoretical and Computational Chemistry

Getting the intermolecular forces correct: introducing the ASTA strategy for a water model

Jiří Mareš, Pau Mayorga Delgado

Version 2 posted 12 March 2024

182

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