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Physical Chemistry

Working Paper

Phase coexistence in Hamiltonian hybrid particle--field theory using a Multi-Gaussian approach

Samiran Sen, Henrique Musseli Cezar, Morten Ledum, Xinmeng Li, Michele Cascella

Version 3 posted 28 October 2024

179

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Theoretical and Computational Chemistry

Working Paper

Data-driven analysis of the number of Lennard-Jones types needed in a force field

Michael Schauperl, Sophie Kantonen, Lee-Ping Wang, Michael Gilson

Version 1 posted 22 May 2020

605

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Theoretical and Computational Chemistry

Working Paper

Using physical property surrogate models to perform multi-fidelity global optimization of force field parameters

Owen Madin, Michael Shirts

Version 2 posted 09 December 2022

352

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Theoretical and Computational Chemistry

Working Paper

A transferable double exponential potential for condensed phase simulations of small molecules

Joshua Horton, Simon Boothroyd, Pavan Behara, David Mobley, Daniel Cole

Version 1 posted 06 March 2023

504

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Theoretical and Computational Chemistry

Working Paper

Improving force field accuracy by training against condensed phase mixture properties

Simon Boothroyd, Owen Madin, David Mobley, Lee-Ping Wang, John Chodera, Michael Shirts

Version 3 posted 15 April 2022

775

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Theoretical and Computational Chemistry

Working Paper

Exploration and Validation of Force Field Design Protocols through QM-to-MM Mapping

Chris Ringrose, Joshua Horton, Lee-Ping Wang, Daniel Cole

Version 1 posted 21 December 2021

477

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Chemical Education

Working Paper

Foregrounding the code: Computational chemistry instructional activities using a highly readable fluid simulation code

Gianmarc Grazioli, Adam Ingwerson, David Santiago, Heekun Cho, Patrick Regan

Version 1 posted 26 August 2022

304

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1

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7 results in Lennard-Jones in Keywords: Lennard-Jones

Phase coexistence in Hamiltonian hybrid particle--field theory using a Multi-Gaussian approach

Data-driven analysis of the number of Lennard-Jones types needed in a force field

Using physical property surrogate models to perform multi-fidelity global optimization of force field parameters

A transferable double exponential potential for condensed phase simulations of small molecules

Improving force field accuracy by training against condensed phase mixture properties

Exploration and Validation of Force Field Design Protocols through QM-to-MM Mapping

Foregrounding the code: Computational chemistry instructional activities using a highly readable fluid simulation code

7 results in Keywords: Lennard-Jones