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Theoretical and Computational Chemistry

Working Paper

Water Dipole and Quadrupole Moment Contributions to the Ion Hydration Free Energy by the Deep Neural Network Trained with Ab Initio Molecular Dynamics Data

YU SHI, Carrie C. Doyle, Thomas L. Beck

Version 1 posted 29 July 2020

502

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Theoretical and Computational Chemistry

Working Paper

Predicting Chemical Reaction Equilibrium in Dilute Solutions by Atomistic Simulation: Application to CO2 Reactive Absorption in Aqueous Primary Alkanolamine Solutions

Javad Noroozi, William Smith

Version 1 posted 17 July 2020

707

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Physical Chemistry

Working Paper

Unexpected Trends in the Hydrophobicity of Fluorinated Amino Acids Reflect Competing Changes in Polarity and Conformation

João R. Robalo, Ana Vila Verde

Version 1 posted 10 December 2018

958

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Chemical Engineering and Industrial Chemistry

Working Paper

Force–Field–Based Computational Study of the Thermodynamics of a Large Set of Aqueous Alkanolamine Solvents for Post–Combustion CO2 Capture

Javad Noroozi, William Smith

Version 1 posted 01 July 2021

479

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Theoretical and Computational Chemistry

Working Paper

Optimized Halogen Atomic Radii for PBSA Calculations Using Off-Center Point-Charges

Andreia Fortuna, Paulo J. Costa

Version 2 posted 03 June 2021

502

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Theoretical and Computational Chemistry

Working Paper

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

Rae Corrigan, Guowei Qi, Andrew Thiel, Jack Lynn, Brandon Walker, Thomas Casavant, Louis Lagardère, Jean-Philip Piquemal, Jay Ponder, Pengyu Ren, Michael Schnieders

Version 1 posted 17 December 2020

586

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Theoretical and Computational Chemistry

Working Paper

Physics-based Machine Learning to Predict Hydration Free Energies for Small Molecules with a minimal number of descriptors: Interpretable and Accurate

Ajeet Kumar Yadav, Marvin V. Prakash, Pradipta Bandyopadhyay

Version 1 posted 25 October 2024

149

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Physical Chemistry

Working Paper

Accuracy of Discrete-Continuum Solvation Model for Cations: A Benchmark Study

Bailey Hanson, Madelyn Smith, Pengfei Li

Version 1 posted 18 June 2024

125

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Theoretical and Computational Chemistry

Working Paper

Assessment of Halogen Off-Center Point-Charge Models Using Explicit Solvent Simulations

Andreia Fortuna, Paulo J. Costa

Version 1 posted 20 September 2023

168

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Theoretical and Computational Chemistry

Working Paper

Calculated hydration free energies become less accurate with increases in molecular weight

Stefan Ivanov

Version 1 posted 25 March 2024

184

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Refine Search

13 results in Hydration free energy in Keywords: Hydration free energy

Water Dipole and Quadrupole Moment Contributions to the Ion Hydration Free Energy by the Deep Neural Network Trained with Ab Initio Molecular Dynamics Data

Predicting Chemical Reaction Equilibrium in Dilute Solutions by Atomistic Simulation: Application to CO2 Reactive Absorption in Aqueous Primary Alkanolamine Solutions

Unexpected Trends in the Hydrophobicity of Fluorinated Amino Acids Reflect Competing Changes in Polarity and Conformation

Force–Field–Based Computational Study of the Thermodynamics of a Large Set of Aqueous Alkanolamine Solvents for Post–Combustion CO2 Capture

Optimized Halogen Atomic Radii for PBSA Calculations Using Off-Center Point-Charges

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

Physics-based Machine Learning to Predict Hydration Free Energies for Small Molecules with a minimal number of descriptors: Interpretable and Accurate

Accuracy of Discrete-Continuum Solvation Model for Cations: A Benchmark Study

Assessment of Halogen Off-Center Point-Charge Models Using Explicit Solvent Simulations

Calculated hydration free energies become less accurate with increases in molecular weight

13 results in Keywords: Hydration free energy