Search

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

906

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Multi-Solvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors

Vigneshwari Subramanian, Ekaterina Ratkova, David Palmer, Ola Engkvist, Maxim Fedorov, Antonio Llinas

Version 1 posted 06 February 2020

413

Downloads

1

Citations

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

718

Downloads

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

595

Downloads

Biological and Medicinal Chemistry

Working Paper

A Computational Physics-based Approach to Predict Unbound Brain-to-Plasma Partition Coefficient, Kp,uu

Morgan Lawrenz, Mats Svensson, Mitsunori Kato, Karen Dingley, Jackson Chief Elk, Zhe Nie, Yefen Zou, Zachary Kaplan, H. Rachel Lagiakos, Hideyuki Igawa, Eric Therrien

Version 1 posted 13 January 2023

1,463

Downloads

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

285

Downloads

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

240

Downloads

3

Citations

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

63

Downloads

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

118

Downloads

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

784

Downloads

Refine Search

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]

Multi-Solvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors

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

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

A Computational Physics-based Approach to Predict Unbound Brain-to-Plasma Partition Coefficient, Kp,uu

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

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

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

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

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

12 results in Keywords: solvation free energy