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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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Materials Science

Working Paper

Statistical Mechanical Model of Gas Adsorption in a Metal-Organic Framework Harboring a Rotaxane Molecular Shuttle

Jonathan Carney, David Roundy, Cory M. Simon

Version 2 posted 28 September 2020

895

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Theoretical and Computational Chemistry

Working Paper

A Genetic Algorithm for Automated Parameterization of Network Hamiltonian Models of Amyloid Fibril Formation

Gianmarc Grazioli, Andy Tao, Inika Bhatia, Patrick Regan

Version 1 posted 06 July 2023

111

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Theoretical and Computational Chemistry

Working Paper

Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials

Alessandro Caruso, Xuanyu Zhu, John L. Fulton, Francesco Paesani

Version 2 posted 20 September 2022

436

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Theoretical and Computational Chemistry

Working Paper

Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles

David Huang, Huong Nguyen

Version 2 posted 05 April 2022

503

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Theoretical and Computational Chemistry

Working Paper

Hydration Structure of Na+ and K+ Ions in Solution Predicted by Data-Driven Many-Body Potentials

Debbie Zhuang, Marc Riera, Ruihan Zhou, Alexander Deary, Francesco Paesani

Version 2 posted 28 October 2022

386

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Materials Science

Working Paper

Multi- and In-Stabilities in Gas Partitioning Between Nanoporous Materials and Rubber Balloons

Cory Simon, carlo carraro

Version 1 posted 27 September 2018

515

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Theoretical and Computational Chemistry

Working Paper

Binding Reactions at Finite Systems

Ronen Zangi

Version 2 posted 08 March 2022

196

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Catalysis

Working Paper

Rate Expressions in Mean Field Microkinetic Models Incorporating Multiple Types of Active Sites

Gregory Collinge, Devyani Sharma, Jean-Sabin McEwen, Mark Saeys

Version 3 posted 05 August 2022

792

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Physical Chemistry

Working Paper

Automated Reaction Kinetics and Network Exploration (Arkane): A Statistical Mechanics, Thermodynamics, Transition State Theory, and Master Equation Software

Alon Grinberg Dana, Matthew Johnson, Joshua Allen, Sandeep Sharma, Sumathy Raman, Mengjie Liu, Connie Gao, Colin Grambow, Mark Goldman, Duminda Ranasinghe, Ryan Gillis, Allen Mark Payne, Yi-Pei Li, Enoch Dames, Zachary Buras, Nick Vandewiele, Nathan Yee, Shamel Merchant, Beat Buesser, Caleb Class, Franklin Goldsmith, Richard West, William Green

Version 1 posted 22 July 2022

937

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5

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18 results in Statistical mechanics in Keywords: Statistical mechanics

On the Geometrical Representation of Classical Statistical Mechanics

Statistical Mechanical Model of Gas Adsorption in a Metal-Organic Framework Harboring a Rotaxane Molecular Shuttle

A Genetic Algorithm for Automated Parameterization of Network Hamiltonian Models of Amyloid Fibril Formation

Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials

Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles

Hydration Structure of Na+ and K+ Ions in Solution Predicted by Data-Driven Many-Body Potentials

Multi- and In-Stabilities in Gas Partitioning Between Nanoporous Materials and Rubber Balloons

Binding Reactions at Finite Systems

Rate Expressions in Mean Field Microkinetic Models Incorporating Multiple Types of Active Sites

Automated Reaction Kinetics and Network Exploration (Arkane): A Statistical Mechanics, Thermodynamics, Transition State Theory, and Master Equation Software

18 results in Keywords: Statistical mechanics