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Physical Chemistry

Working Paper

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations

Paul Clabaut, Benjamin Schweitzer, Andreas Goetz, Carine Michel, Stephan Steinmann

Version 2 posted 03 September 2020

930

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Organic Chemistry

Working Paper

An Asymmetric Mechanism in a Symmetric Molecular Machine

Florian Blanc, Marco Cecchini

Version 1 posted 01 April 2020

627

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1

Citations

Physical Chemistry

Working Paper

Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments

Sohag Biswas, Hyuna Kwon, Kelley Barsanti, Nanna Myllys, James N. Smith, Bryan Wong

Version 2 posted 03 November 2020

694

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Inorganic Chemistry

Working Paper

Iron Dissolution from Goethite (α-FeOOH) Surfaces in Water by Ab Initio Enhanced Free Energy Simulations

Konstantin Klyukin, Kevin Rosso, Vitaly Alexandrov

Version 1 posted 19 April 2018

825

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Physical Chemistry

Working Paper

Infinite Dilution Activity Coefficients as Constraints for Force Field Parameterization and Method Development

Guilherme Duarte Ramos Matos, Gaetano Calabró, David Mobley

Version 3 posted 05 March 2019

1,285

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Physical Chemistry

Working Paper

A Benchmark Test on the Leapfrog Integrator and its Middle Alternative

Zhaoxi Sun

Version 1 posted 09 February 2021

416

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Ab initio calculations of free energy of activation at multiple electronic structure levels made affordable: An effective combination of perturbation theory and machine learning

Tomas Bucko, Monika Gešvandtnerová, Dario Rocca

Version 2 posted 02 July 2020

1,110

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Materials Science

Working Paper

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

Ryther Anderson, Diego Gómez-Gualdrón

Version 1 posted 21 February 2020

788

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Partition Coefficients of Methylated DNA Bases Obtained from Free Energy Calculations with Molecular Electron Density Derived Atomic Charges.

Alejandro Lara, Maximiliano Riquelme, Esteban Vöhringer-Martinez

Version 1 posted 17 January 2018

487

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Theoretical and Computational Chemistry

Working Paper

Hydration Free Energies of Organic Molecules in the FreeSolv Database Calculated with Polarized Atom In Molecules Atomic Charges and the GAFF Force Field.

Maximiliano Riquelme, Alejandro Lara, David L. Mobley, Toon Vestraelen, Adelio R Matamala, Esteban Vöhringer-Martinez

Version 1 posted 22 March 2018

698

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Refine Search

49 results in Free Energy Calculations in Keywords: Free Energy Calculations

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations

An Asymmetric Mechanism in a Symmetric Molecular Machine

Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments

Iron Dissolution from Goethite (α-FeOOH) Surfaces in Water by Ab Initio Enhanced Free Energy Simulations

Infinite Dilution Activity Coefficients as Constraints for Force Field Parameterization and Method Development

A Benchmark Test on the Leapfrog Integrator and its Middle Alternative

Ab initio calculations of free energy of activation at multiple electronic structure levels made affordable: An effective combination of perturbation theory and machine learning

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

Partition Coefficients of Methylated DNA Bases Obtained from Free Energy Calculations with Molecular Electron Density Derived Atomic Charges.

Hydration Free Energies of Organic Molecules in the FreeSolv Database Calculated with Polarized Atom In Molecules Atomic Charges and the GAFF Force Field.

49 results in Keywords: Free Energy Calculations