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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

1,203

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Physical Chemistry

Working Paper

On the Geometrical Representation of Classical Statistical Mechanics

Georgios C. Boulougouris

Version 1 posted 18 October 2018

1,004

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Theoretical and Computational Chemistry

Working Paper

Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo

Sukanya Sasmal, Samuel C. Gill, Nathan M. Lim, David Mobley

Version 1 posted 23 October 2019

892

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Theoretical and Computational Chemistry

Working Paper

Toward Learned Chemical Perception of Force Field Typing Rules

Camila Zanette, Caitlin C. Bannan, Christopher I. Bayly, Josh Fass, Michael Gilson, Michael R. Shirts, John Chodera, David Mobley

Version 3 posted 15 October 2018

1,279

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Theoretical and Computational Chemistry

Working Paper

Fragment Pose Prediction Using Non-Equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations

Nathan M. Lim, Meghan Osato, Gregory L. Warren, David L. Mobley

Version 2 posted 12 November 2019

552

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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

677

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1

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Physical Chemistry

Working Paper

The pH-dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at Different Levels of Resolution

Jonas Landsgesell, David Beyer, Pascal Hebbeker, Peter Košovan, Christian Holm

Version 2 posted 08 February 2022

605

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1

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Nanoscience

Working Paper

Quasi-continuous cooperative adsorption mechanism in crystalline nanoporous materials

Bartosz Mazur, Filip Formalik, Kornel Roztocki, Volodymyr Bon, Stefan Kaskel, Alexander V. Neimark, Lucyna Firlej, Bogdan Kuchta

Version 1 posted 06 June 2022

228

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Materials Science

Working Paper

Skyrmion Lattices in Chiral Metal–organic Frameworks

Emma Wolpert, François-Xavier Coudert, Andrew Goodwin

Version 1 posted 23 June 2020

876

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Materials Science

Working Paper

Order-disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations

Suzanne Wallace, Jarvist Frost, Aron Walsh

Version 2 posted 12 November 2018

1,368

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30 results in monte carlo in Keywords: monte carlo

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule

On the Geometrical Representation of Classical Statistical Mechanics

Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo

Toward Learned Chemical Perception of Force Field Typing Rules

Fragment Pose Prediction Using Non-Equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations

KVIK Optimiser - An Enhanced ReaxFF Force Field Training Approach

The pH-dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at Different Levels of Resolution

Quasi-continuous cooperative adsorption mechanism in crystalline nanoporous materials

Skyrmion Lattices in Chiral Metal–organic Frameworks

Order-disorder transition in Cu2ZnSnS4 solar cells from Monte Carlo simulations

30 results in Keywords: monte carlo