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Theoretical and Computational Chemistry

Working Paper

Modelling of framework materials at multiple scales: current practices and open questions

Guillaume Fraux, Siwar Chibani, François-Xavier Coudert

Version 3 posted 18 February 2019

1,464

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Theoretical and Computational Chemistry

Working Paper

Ab Initio Molecular Dynamics Simulations of the Ferroelectric-Paraelectric Phase Transition in Sodium Nitrite

Johannes P. Dürholt, Rochus Schmid

Version 1 posted 14 February 2019

708

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Nanoscience

Working Paper

Energy vs. Entropy in Superlattices of Ligand-Covered Nanoparticles

Zhaochuan Fan, Michael Gruenwald

Version 1 posted 31 July 2019

776

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4

Citations

Physical Chemistry

Working Paper

A Molecular Mechanism for Azeotrope Formation in Ethanol/benzene Binary Mixtures Through Gibbs Ensemble Monte Carlo Simulation

Dongyang Li, Ziqi Gao, Naveen Kumar Vasudevan, Hong Li, Xin Gao, Xingang Li, Li Xi

Version 1 posted 31 December 2019

862

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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

1,315

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Theoretical and Computational Chemistry

Working Paper

Structure and Dynamics of Water Confined in Imogolite Nanotubes

Laura Scalfi, Guillaume Fraux, Anne Boutin, François-Xavier Coudert

Version 1 posted 21 May 2018

534

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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

1,038

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Physical Chemistry

Working Paper

Towards Chemotactic Supramolecular Nanoparticles: From Autonomous Surface Motion Following Specific Chemical Gradients to Multivalency-Controlled Disassembly

Chiara Lionello, Andrea Gardin, Annalisa Cardellini, Davide Bochicchio, Manisha Shivrayan, Ann Fernandez, S Thayumanavan, Giovanni M. Pavan

Version 1 posted 14 June 2021

327

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1

Citations

Physical Chemistry

Working Paper

The repetitive local sampling and the local distribution theory

PU TIAN

Version 3 posted 06 October 2021

441

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Theoretical and Computational Chemistry

Working Paper

Potential of Mean Force Calculation Using Non-Uniform Sampling Windows for Optimal Computational Efficiency

Naveen Kumar Vasudevan, Dongyang Li, Li Xi

Version 1 posted 18 July 2023

288

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46 results in molecular simulation in Keywords: molecular simulation

Modelling of framework materials at multiple scales: current practices and open questions

Ab Initio Molecular Dynamics Simulations of the Ferroelectric-Paraelectric Phase Transition in Sodium Nitrite

Energy vs. Entropy in Superlattices of Ligand-Covered Nanoparticles

A Molecular Mechanism for Azeotrope Formation in Ethanol/benzene Binary Mixtures Through Gibbs Ensemble Monte Carlo Simulation

Toward Learned Chemical Perception of Force Field Typing Rules

Structure and Dynamics of Water Confined in Imogolite Nanotubes

On the Geometrical Representation of Classical Statistical Mechanics

Towards Chemotactic Supramolecular Nanoparticles: From Autonomous Surface Motion Following Specific Chemical Gradients to Multivalency-Controlled Disassembly

The repetitive local sampling and the local distribution theory

Potential of Mean Force Calculation Using Non-Uniform Sampling Windows for Optimal Computational Efficiency

46 results in Keywords: molecular simulation