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Physical Chemistry

Working Paper

A Molecular Dynamics Study of the Solvation of Carbon Dioxide and Other Compounds in the Ionic Liquids [emim][B(CN)4] and [emim][NTf2]

Ana Silveira, Selva Pereda, Frederico W. Tavares, Charlles Abreu

Version 1 posted 18 September 2018

922

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1

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Physical Chemistry

Working Paper

Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K

Sydnee N. Roese, Justin D. Heintz, Cole B. Uzat, Alexa J. Schmidt, Griffin Margulis, Spencer J. Sabatino, Andrew Paluch

Version 2 posted 30 April 2020

832

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1

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Theoretical and Computational Chemistry

Working Paper

Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

Yashaswi Pathak, Siddhartha Laghuvarapu, Sarvesh Mehta, U. Deva Priyakumar

Version 2 posted 10 December 2019

1,391

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Theoretical and Computational Chemistry

Working Paper

Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using A Neural Network Potential

Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, Shuzhe Wang, Adam Baskerville, Kavindri Ranasinghe, Thierry Langer, Geoffrey Wood, Marcus Wieder, Stefan Boresch

Version 2 posted 01 March 2024

627

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Theoretical and Computational Chemistry

Working Paper

Toward Predicting Solubility of Arbitrary Solutes in Arbitrary Solvents. 1: Prediction of Density and Refractive Index Using Machine Learning Algorithms with correlation-group parallel feature analysis

Brian Hu, Jingchen Zhai, Xiguang Qi, Xibing He, Junmei Wang

Version 1 posted 01 November 2023

172

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Chemical Engineering and Industrial Chemistry

Working Paper

Chemical Accuracy Prediction of Molecular Solvation and Partition in Ionic Liquids with Educated Estimators

Zuo-yuan Zhang, Xiaohui Wang, Qiaole He, Zhaoxi Sun

Version 1 posted 24 August 2023

84

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Physical Chemistry

Working Paper

Predicting Octanol/water Partition Coefficients Using Molecular Simulation for the SAMPL7 Challenge: Comparing the Use of Neat and Water Saturated 1-Octanol

Spencer J. Sabatino, Andrew Paluch

Version 1 posted 05 May 2021

664

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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

289

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3

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Chemical Engineering and Industrial Chemistry

Working Paper

Machine learning from quantum chemistry to predict experimental solvent effects on reaction rates

Yunsie Chung, William H. Green

Version 3 posted 10 January 2024

1,005

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Physical Chemistry

Working Paper

Insights Into the Uptake of N2O5 by Aqueous Aerosol Using Chemically Accurate Many-Body Potentials

Vinicius Wilian D. Cruzeiro, Mirza Galib, David T. Limmer, Andreas W. Goetz

Version 1 posted 28 July 2021

310

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12 results in solvation free energy in Keywords: solvation free energy

A Molecular Dynamics Study of the Solvation of Carbon Dioxide and Other Compounds in the Ionic Liquids [emim][B(CN)4] and [emim][NTf2]

Assessment of the SM12, SM8, and SMD Solvation Models for Predicting Limiting Activity Coefficients at 298.15 K

Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using A Neural Network Potential

Toward Predicting Solubility of Arbitrary Solutes in Arbitrary Solvents. 1: Prediction of Density and Refractive Index Using Machine Learning Algorithms with correlation-group parallel feature analysis

Chemical Accuracy Prediction of Molecular Solvation and Partition in Ionic Liquids with Educated Estimators

Predicting Octanol/water Partition Coefficients Using Molecular Simulation for the SAMPL7 Challenge: Comparing the Use of Neat and Water Saturated 1-Octanol

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

Machine learning from quantum chemistry to predict experimental solvent effects on reaction rates

Insights Into the Uptake of N2O5 by Aqueous Aerosol Using Chemically Accurate Many-Body Potentials

12 results in Keywords: solvation free energy