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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

63

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Chemical Engineering and Industrial Chemistry

Working Paper

Molecular Modelling of Ionic Liquids: Perfluorinated Anionic Species with Enlarged Halogen Substitutions

Zhaoxi Sun, Lei Zheng, Zuo-yuan Zhang, Yalong Cong, Jingjing Yang, Xiaohui Wang

Version 1 posted 13 December 2022

163

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1

Citations

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

241

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3

Citations

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

596

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Agriculture and Food Chemistry

Working Paper

Alternative Perspective on Rapid Wine Oxidation through Changes in Gas-Phase Volatile Concentrations, Highlighted by Matrix Component Effects

Wenyao Zhu, Frank Benkwitz, Paul Kilmartin

Version 1 posted 17 January 2022

192

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Theoretical and Computational Chemistry

Working Paper

From Canonical to Unique: Extension of A Lipophilicity Scale of Amino Acids to Non-Standard Residues

Antonio Viayna, Paulina Matamoros, David Blázquez-Ruano, William J. Zamora Ramírez

Version 1 posted 31 January 2024

131

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Materials Science

Working Paper

Critical micelle concentration and partition coefficient of mixed micelles: Analysis of ternary systems based on Markov chain model and simple mixture model

Nozomu Suzuki, Daisuke Taura, Yuta Komichi

Version 2 posted 23 January 2023

210

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Theoretical and Computational Chemistry

Working Paper

Molecular Partition Coefficient from Machine Learning with Polarization and Entropy Embedded Atom- Centered Symmetry Functions

Qiang Zhu, Qingqing Jia, Ziteng Liu, Yang Ge, Xu Gu, Ziyi Cui, Mengting Fan, Jing Ma

Version 1 posted 07 June 2022

144

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Chemical Engineering and Industrial Chemistry

Working Paper

Molecular Modelling of Ionic Liquids: General Guidelines on Fixed-Charge Force Fields for Balanced Descriptions

Zhaoxi Sun, Zhihao Gong, Lei Zheng, Payam Kalhor, Zhe Huai, Zhirong Liu

Version 2 posted 30 June 2022

442

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Earth, Space, and Environmental Chemistry

Working Paper

Predicting Partition Coefficients of Short-Chain Chlorinated Paraffin Congeners by COSMO-RS-Trained Fragment Contribution Models

Satoshi Endo, Jort Hammer

Version 3 posted 28 September 2020

768

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12 results in partition coefficient in Keywords: partition coefficient

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

Molecular Modelling of Ionic Liquids: Perfluorinated Anionic Species with Enlarged Halogen Substitutions

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

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

Alternative Perspective on Rapid Wine Oxidation through Changes in Gas-Phase Volatile Concentrations, Highlighted by Matrix Component Effects

From Canonical to Unique: Extension of A Lipophilicity Scale of Amino Acids to Non-Standard Residues

Critical micelle concentration and partition coefficient of mixed micelles: Analysis of ternary systems based on Markov chain model and simple mixture model

Molecular Partition Coefficient from Machine Learning with Polarization and Entropy Embedded Atom- Centered Symmetry Functions

Molecular Modelling of Ionic Liquids: General Guidelines on Fixed-Charge Force Fields for Balanced Descriptions

Predicting Partition Coefficients of Short-Chain Chlorinated Paraffin Congeners by COSMO-RS-Trained Fragment Contribution Models

12 results in Keywords: partition coefficient