Refined Classical Force Field for Choline Chloride and Ethylene Glycol Mixtures over Wide Composition Range

Are deep eutectic solvents useful in chromatography? A short review

(2021) Justyna Płotka-Wasylka et al.   JOURNAL OF CHROMATOGRAPHY A

On the coupling between ionic conduction and dipolar relaxation in deep eutectic solvents: Influence of hydration and glassy dynamics

(2021) Aicha Jani et al.   JOURNAL OF CHEMICAL PHYSICS

Partial Charges Optimized by Genetic Algorithms for Deep Eutectic Solvent Simulations

(2021) Xiang Zhong et al.   Journal of Chemical Theory and Computation

Investigation of tetrabutylammonium bromide-glycerol-based deep eutectic solvents and their mixtures with water by spectroscopic techniques

(2021) Renáta Chromá et al.   JOURNAL OF MOLECULAR LIQUIDS

Molecular dynamic study of alcohol-based deep eutectic solvents

(2021) Elisabete S. C. Ferreira et al.   JOURNAL OF CHEMICAL PHYSICS

A comprehensive computational and principal component analysis on various choline chloride-based deep eutectic solvents to reveal their structural and spectroscopic properties

(2021) Mahmudul Islam Rain et al.   JOURNAL OF CHEMICAL PHYSICS

Differences on the impact of water on the deep eutectic solvents betaine/urea and choline/urea

(2021) Dinis O. Abranches et al.   JOURNAL OF CHEMICAL PHYSICS

A review on deep eutectic solvents: Physiochemical properties and its application as an absorbent for sulfur dioxide

(2021) Krittika Chandran et al.   JOURNAL OF MOLECULAR LIQUIDS

Deep eutectics and analogues as electrolytes in batteries

(2021) Maria Enrica Di Pietro et al.   JOURNAL OF MOLECULAR LIQUIDS

Heterogeneous Orientational Relaxations and Translation–Rotation Decoupling in (Choline Chloride + Urea) Deep Eutectic Solvents: Investigation through Molecular Dynamics Simulations and Dielectric Relaxation Measurements

(2021) Juriti Rajbangshi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvation Dynamics of Wet Ethaline: Water is the Magic Component

(2021) Ibrahim Alfurayj et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Influence of the Molecular Structure of Constituents and Liquid Phase Non-Ideality on the Viscosity of Deep Eutectic Solvents

(2021) Ahmad Alhadid et al.   MOLECULES

Water-In-Salt LiTFSI Aqueous Electrolytes (2): Transport Properties and Li+ Dynamics Based on Molecular Dynamics Simulations

(2021) Yong Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline

(2020) Yong Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Simulations, Solvatochromic Parameters, and Preferential Solvation in Aqueous Solutions of Ethaline, Ethylene Glycol, and Choline Chloride

(2020) Meysam Aryafard et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

From Salt in Solution to Solely Ions: Solvation of Methyl Viologen in Deep Eutectic Solvents and Ionic Liquids

(2020) Jeffrey M. Klein et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Features of Reline and Homologous Deep Eutectic Solvents Contributing to Nonideal Mixing Behavior

(2020) Omid Shayestehpour et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/ethylene Glycol from Ab Initio Molecular Dynamics

(2020) Vahideh Alizadeh et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Is Charge Scaling Really Mandatory when Developing Fixed-Charge Atomistic Force Fields for Deep Eutectic Solvents?

(2020) A. Chaumont et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Deep eutectic solvents are not only effective extractants

(2020) Andrey Shishov et al.   TRAC-TRENDS IN ANALYTICAL CHEMISTRY

Do Deep Eutectic Solvents Form Uniform Mixtures Beyond Molecular Microheterogeneities?

(2020) Lucie Percevault et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Thermal Conductivities of Choline Chloride-Based Deep Eutectic Solvents and Their Mixtures with Water: Measurement and Estimation

(2020) Taleb H. Ibrahim et al.   MOLECULES

Deep Eutectic Solvents: A Review of Fundamentals and Applications

(2020) Benworth B. Hansen et al.   CHEMICAL REVIEWS

A combined electrochemical, infrared and EDXD tool to disclose Deep Eutectic Solvents formation when one precursor is liquid: Glyceline as case study

(2020) Matteo Bonomo et al.   JOURNAL OF MOLECULAR LIQUIDS

Insights Gained from Refined Force-Field for Pure and Aqueous Ethylene Glycol through Molecular Dynamics Simulations

(2019) Supreet Kaur et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Thermodynamic and Transport Properties Modeling of Deep Eutectic Solvents: A Review on gE-Models, Equations of State, and Molecular Dynamics

(2019) Andrés González de Castilla et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Anatomy of Microscopic Structure of Ethaline Deep Eutectic Solvent Decoded through Molecular Dynamics Simulations

(2019) Supreet Kaur et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Metal-Free Deep Eutectic Solvents: Preparation, Physical Properties, and Significance

(2019) Burcu Gurkan et al.   Journal of Physical Chemistry Letters

Evaluation and Refinement of the General AMBER Force Field for Nineteen Pure Organic Electrolyte Solvents

(2018) Yushan Zhang et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

OPLS Force Field for Choline Chloride-Based Deep Eutectic Solvents

(2018) Brian Doherty et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Deep eutectic solvent formation: a structural view using molecular dynamics simulations with classical force fields

(2017) Sebastian Mainberger et al.   MOLECULAR PHYSICS

System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers

(2016) Othonas A. Moultos et al.   JOURNAL OF CHEMICAL PHYSICS

Improved Force Field Model for the Deep Eutectic Solvent Ethaline: Reliable Physicochemical Properties

(2016) Elisabete S. C. Ferreira et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method

(2015) Yong Zhang et al.   Journal of Chemical Theory and Computation

Densities of aqueous mixtures of (choline chloride+ethylene glycol) and (choline chloride+malonic acid) deep eutectic solvents in temperature range 283.15–363.15K

(2015) Anita Yadav et al.   THERMOCHIMICA ACTA

Deep Eutectic Solvents (DESs) and Their Applications

(2014) Emma L. Smith et al.   CHEMICAL REVIEWS

Experimental and Computational Studies of Choline Chloride-Based Deep Eutectic Solvents

(2014) Sasha L. Perkins et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Extraction desulfurization process of fuels with ammonium-based deep eutectic solvents

(2013) Changping Li et al.   GREEN CHEMISTRY

Deep-eutectic solvents playing multiple roles in the synthesis of polymers and related materials

(2012) Daniel Carriazo et al.   CHEMICAL SOCIETY REVIEWS

Thermal and Transport Properties of Six Ionic Liquids: An Experimental and Molecular Dynamics Study

(2012) Hongjun Liu et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Physical Properties at the Base for the Development of an All-Atom Force Field for Ethylene Glycol

(2011) Borys Szefczyk et al.   JOURNAL OF PHYSICAL CHEMISTRY B

How Is Charge Transport Different in Ionic Liquids and Electrolyte Solutions?

(2011) Hemant K. Kashyap et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular motion and ion diffusion in choline chloride based deep eutectic solvents studied by 1H pulsed field gradient NMR spectroscopy

(2011) Carmine D'Agostino et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Selective N-Alkylation of Aromatic Primary Amines Catalyzed by Bio-catalyst or Deep Eutectic Solvent

(2010) Balvant Singh et al.   CATALYSIS LETTERS

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY