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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

1,166

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Theoretical and Computational Chemistry

Working Paper

Influence of Flexible Side-Chains on the Breathing Phase Transition of Pillared Layer MOFs: A Force Field Investigation

Julian Keupp, Johannes P. Dürholt, Rochus Schmid

Version 1 posted 27 January 2020

899

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Theoretical and Computational Chemistry

Working Paper

Ab initio derived force fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

Johannes P. Dürholt, Guillaume Fraux, François-Xavier Coudert, Rochus Schmid

Version 1 posted 12 November 2018

1,128

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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

465

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Theoretical and Computational Chemistry

Working Paper

Binding thermodynamics of host-guest systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative

David Slochower, Niel Henriksen, Lee-Ping Wang, John Chodera, David Mobley, Michael Gilson

Version 2 posted 06 September 2019

1,625

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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

462

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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

125

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Theoretical and Computational Chemistry

Working Paper

Model selection using replica averaging with Bayesian inference of conformational populations

Robert M. Raddi, Tim Marshall, Yunhui Ge, Vincent Voelz

Version 1 posted 16 August 2023

156

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Physical Chemistry

Working Paper

Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-Polarizable Force Fields

Jorge Nochebuena, Jean-Philip Piquemal, Shubin Liu, G. Andrés Cisneros

Version 1 posted 12 July 2023

428

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Theoretical and Computational Chemistry

Working Paper

Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization

Kennet Espinosa, Alexei Kananenka, Alexander Rusakov

Version 2 posted 17 October 2023

200

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30 results in Force Fields in Keywords: Force Fields

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

Influence of Flexible Side-Chains on the Breathing Phase Transition of Pillared Layer MOFs: A Force Field Investigation

Ab initio derived force fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

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

Binding thermodynamics of host-guest systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative

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

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

Model selection using replica averaging with Bayesian inference of conformational populations

Cooperativity and Frustration Effects (or Lack Thereof) in Polarizable and Non-Polarizable Force Fields

Novel Computational Chemistry Infrastructure for Simulating Astatide in Water: From Basis Sets to Force Fields Using Particle Swarm Optimization

30 results in Keywords: Force Fields