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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

185

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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

529

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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

519

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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

492

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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

930

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Theoretical and Computational Chemistry

Working Paper

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

Javad Noroozi, William Smith

Version 1 posted 06 December 2019

2,125

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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

735

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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

963

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Theoretical and Computational Chemistry

Working Paper

A Polarizable Cationic Dummy Metal Ion Model

Ali Rahnamoun, Kurt A. O'Hearn, Mehmet Cagri Kaymak, Zhen Li, Kenneth M. Merz, Jr., Hasan Metin Aktulga

Version 1 posted 24 January 2022

340

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Earth, Space, and Environmental Chemistry

Working Paper

Molecular Modelling of Ionic Liquids: Force-Field Validation and Thermodynamic Perspective from Large-Scale Fast-Growth Solvation Free Energy Calculations

Zhaoxi Sun, Mao Wang, Qiaole He, Zhirong Liu

Version 1 posted 03 January 2022

299

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3

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

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

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

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

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

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

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

A Polarizable Cationic Dummy Metal Ion Model

Molecular Modelling of Ionic Liquids: Force-Field Validation and Thermodynamic Perspective from Large-Scale Fast-Growth Solvation Free Energy Calculations

13 results in Keywords: Hydration free energy