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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

1,225

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Physical Chemistry

Working Paper

How Good Are Polarizable and Flexible Models for Water: Insights from a Many-Body Perspective

Eleftherios Lambros, Paesani Lab

Version 1 posted 18 June 2020

490

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Theoretical and Computational Chemistry

Working Paper

Development and Validation of the QUBE Protein Force Field

Alice Allen, Michael J. Robertson, Michael C. Payne, Daniel Cole

Version 3 posted 23 July 2019

1,538

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Physical Chemistry

Working Paper

Relative Cooperativity in Neutral and Charged Molecular Clusters Using QM/MM Calculations

Jorge Nochebuena, Shubin Liu, G. Andrés Cisneros

Version 1 posted 31 October 2023

177

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Theoretical and Computational Chemistry

Working Paper

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free Energy Calculations

Lauren Nelson, Sofia Bariami, Chris Ringrose, Joshua Horton, Vadiraj Kurdekar, Antonia Mey, Julien Michel, Daniel Cole

Version 2 posted 19 April 2021

908

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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

1,125

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1

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Theoretical and Computational Chemistry

Working Paper

Improving Small Molecule Force Fields by Identifying and Characterizing Small Molecules with Inconsistent Parameters

Jordan Ehrman, Victoria T. Lim, Caitlin C. Bannan, Nam Thi, Daisy Kyu, David Mobley

Version 1 posted 24 August 2020

647

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Physical Chemistry

Working Paper

Modelling Molecular Emitters in Organic Light Emitting Diodes with the Quantum Mechanical Bespoke Force Field

Lupeng Yang, Joshua Horton, Michael C. Payne, Thomas Penfold, Daniel Cole

Version 1 posted 03 February 2021

497

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Theoretical and Computational Chemistry

Working Paper

Intramolecular proton transfer reaction dynamics using machine learned ab initio potential energy surfaces

Shampa Raghunathan

Version 2 posted 05 July 2021

362

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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

1,183

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Refine Search

34 results in Force Fields in Keywords: Force Fields

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

How Good Are Polarizable and Flexible Models for Water: Insights from a Many-Body Perspective

Development and Validation of the QUBE Protein Force Field

Relative Cooperativity in Neutral and Charged Molecular Clusters Using QM/MM Calculations

Implementation of the QUBE Force Field in SOMD for High-Throughput Alchemical Free Energy Calculations

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

Improving Small Molecule Force Fields by Identifying and Characterizing Small Molecules with Inconsistent Parameters

Modelling Molecular Emitters in Organic Light Emitting Diodes with the Quantum Mechanical Bespoke Force Field

Intramolecular proton transfer reaction dynamics using machine learned ab initio potential energy surfaces

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

34 results in Keywords: Force Fields