Intermolecular interactions in tetrabutylammonium chloride based deep eutectic solvents: Classical molecular dynamics studies

Molecular Dynamics Insights and Water Stability of Hydrophobic Deep Eutectic Solvents aided Extraction of Nitenpyram from Aqueous Environment

(2020) Nabendu Paul 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

Physiochemical Properties and Molecular Dynamics Simulations of Phosphonium and Ammonium Based Deep Eutectic Solvents

(2019) Papu Kumar Naik et al.   JOURNAL OF SOLUTION CHEMISTRY

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

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

Density model for aqueous glycerol solutions

(2018) Andreas Volk et al.   EXPERIMENTS IN FLUIDS

First-Principles Molecular Dynamics Study of a Deep Eutectic Solvent: Choline Chloride/Urea and Its Mixture with Water

(2018) Evgenii O. Fetisov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Enhanced Vitamin E Extraction Selectivity from Deodorizer Distillate by a Biphasic System: A COSMO-RS and Experimental Study

(2018) Hongye Cheng et al.   ACS Sustainable Chemistry & Engineering

OPLS Force Field for Choline Chloride-Based Deep Eutectic Solvents

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

Shear Viscosity Computed from the Finite-Size Effects of Self-Diffusivity in Equilibrium Molecular Dynamics

(2018) Seyed Hossein Jamali et al.   Journal of Chemical Theory and Computation

Molecular dynamics simulations on extractive desulfurization of fuels by tetrabutylammonium chloride based Deep Eutectic Solvents

(2018) Dhawal Shah et al.   JOURNAL OF MOLECULAR LIQUIDS

Formation of type III Deep Eutectic Solvents and effect of water on their intermolecular interactions

(2017) Temirlan Zhekenov et al.   FLUID PHASE EQUILIBRIA

Bulk and interfacial structures of reline deep eutectic solvent: A molecular dynamics study

(2017) Supreet Kaur et al.   JOURNAL OF CHEMICAL PHYSICS

1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations

(2017) Leela S. Dodda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands

(2017) Leela S. Dodda et al.   NUCLEIC ACIDS RESEARCH

Liquid structure of the choline chloride-urea deep eutectic solvent (reline) from neutron diffraction and atomistic modelling

(2016) Oliver S. Hammond et al.   GREEN CHEMISTRY

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

Extractive desulfurisation of gasoline with tetrabutyl ammonium chloride-based deep eutectic solvents

(2016) Chenhua Shu et al.   SEPARATION SCIENCE AND TECHNOLOGY

Deep Eutectic Solvents (DESs) and Their Applications

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

Ionic Liquids and Deep Eutectic Mixtures: Sustainable Solvents for Extraction Processes

(2014) Francisco Pena-Pereira et al.   ChemSusChem

Tetrabutylammonium Chloride Based Ionic Liquid Analogues and Their Physical Properties

(2014) Farouq S. Mjalli et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

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

Theoretical study on the structures and properties of mixtures of urea and choline chloride

(2013) Hui Sun et al.   JOURNAL OF MOLECULAR MODELING

Ionic Liquids and Deep Eutectic Solvents in Natural Products Research: Mixtures of Solids as Extraction Solvents

(2013) Yuntao Dai et al.   JOURNAL OF NATURAL PRODUCTS

Molecular Dynamic Simulations and Vibrational Analysis of an Ionic Liquid Analogue

(2013) Sasha L. Perkins et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Deep eutectic solvents: syntheses, properties and applications

(2012) Qinghua Zhang et al.   CHEMICAL SOCIETY REVIEWS

Separation of phenol from model oils with quaternary ammonium saltsvia forming deep eutectic solvents

(2012) Wujie Guo et al.   GREEN CHEMISTRY

Glucose-based deep eutectic solvents: Physical properties

(2012) Adeeb Hayyan et al.   JOURNAL OF MOLECULAR LIQUIDS

TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories

(2011) Martin Brehm et al.   Journal of Chemical Information and Modeling

Volumetric Properties of Mono-, Di-, Tri-, and Polyethylene Glycol Aqueous Solutions from (273.15 to 363.15) K: Experimental Measurements and Correlations

(2009) Waheed Afzal et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

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

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

Electrodeposition of copper composites from deep eutectic solvents based on choline chloride

(2009) Andrew P. Abbott et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrolase-catalyzed biotransformations in deep eutectic solvents

(2008) Johnathan T. Gorke et al.   CHEMICAL COMMUNICATIONS