The study of structure and interactions of glucose-based natural deep eutectic solvents by molecular dynamics simulation
samaneh baranipuor
Journal of Molecular Liquids, 2021
View PDFchevron_right
Quantum chemical investigation of choline chloride-based deep eutectic solvents
Zubera Naseem
View PDFchevron_right
Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from Ab Initio Molecular Dynamics
Vahideh Alizadeh
View PDFchevron_right
Evolution of microscopic heterogeneity and dynamics in choline chloride-based deep eutectic solvents
Burcu Gurkan
Nature Communications
View PDFchevron_right
Novel Contribution to the Chemical Structure of Choline Chloride Based Deep Eutectic Solvents
Tayeb Aissaoui
View PDFchevron_right
Structural analysis of natural deep eutectic solvents. Theoretical and experimental study
María Fernanda Silva
Microchemical Journal, 2018
View PDFchevron_right
Improved Force Field Model for the Deep Eutectic Solvent Ethaline: Reliable Physicochemical Properties
Iuliia Voroshylova
The journal of physical chemistry. B, 2016
View PDFchevron_right
Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride
Jaber Jahanbin Sardroodi
Scientific Reports, 2021
View PDFchevron_right
On the properties of methanolic NaCl solution by molecular dynamics simulations
Orest Pizio
Condensed Matter Physics
View PDFchevron_right
Formation of type III Deep Eutectic Solvents and effect of water on their intermolecular interactions
Zhanna Kazakbayeva
Fluid Phase Equilibria, 2017
View PDFchevron_right
Computational perspectives on structure, dynamics, gas sorption, and bio-interactions in deep eutectic solvents
Durgesh Wagle
Fluid Phase Equilibria, 2017
View PDFchevron_right
Comparison of frozen-density embedding and discrete reaction field solvent models for molecular properties
Lucas Visscher
Physical Chemistry Chemical Physics, 2006
View PDFchevron_right
Structural and Transport Properties of Binary Mixtures of Deep Eutectic Solvent (Ethaline) with Primary Alcohols: A Molecular Dynamics Study
kishant kumar
View PDFchevron_right
Computer Simulations of Deep Eutectic Solvents. Challenges, Solutions, and Perspectives
Natalia Lukasheva
View PDFchevron_right
MD simulations explain the excess molar enthalpies in pseudo-binary mixtures of a choline chloride-based deep eutectic solvent with water or methanol
Francesca Mocci
Frontiers in Chemistry
View PDFchevron_right
Density Functional Theory-Based Molecular Dynamics Simulation of Acid-Catalyzed Chemical Reactions in Liquid Trioxane
Wanda Andreoni, Alessandro Curioni
Journal of the American Chemical Society, 1997
View PDFchevron_right
Molecular Dynamics Simulations with ab Initio Force Fields: A Review of Case Studies on CH4, CCl4, CHF3, and CHCl3 Dimers
Yi-Siang Wang
Multiscale Science and Engineering
View PDFchevron_right
Density Functional Theory, Methods, Techniques, and Applications
Dennis Salahub
2001
View PDFchevron_right
Quantum chemical and molecular dynamics simulation studies on
Professor Dr. Loutfy H . Madkour
View PDFchevron_right
High-Throughput Prediction of the Hydration Free Energies of Small Molecules from a Classical Density Functional Theory
Jia Fu
The Journal of Physical Chemistry Letters, 2013
View PDFchevron_right
Investigation of the CO2-solubility in deep eutectic solvents using COSMO-RS and molecular dynamics methods
Inas AlNashef
Journal of Molecular Liquids, 2020
View PDFchevron_right
Molecular Simulations as a Unifying Tool in Physics and Chemistry
Philippe Bopp
View PDFchevron_right
Density functional theory of solvation in a polar solvent: Extracting the functional from homogeneous solvent simulations
Rosa-Azull Wuadalup Ramirez
Physical Review E, 2002
View PDFchevron_right
Density-Functional Theory and Molecular Dynamics: A New Perspective for Simulations of Biological Systems
Wanda Andreoni
Kluwer Academic Publishers eBooks, 2005
View PDFchevron_right
A Combination of Molecular Dynamics and Quantum Mechanics to Determine the Structure and the Solvent Effects
Gilberto Aquino
The Journal of Organic Chemistry
View PDFchevron_right
A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields
Paul Tavan
The Journal of Chemical Physics, 1999
View PDFchevron_right
Tackling solvent effect by coupling electronic and molecular Density Functional Theory
Daniel Borgis
2020
View PDFchevron_right
Molecular dynamics simulations of real systems: application to chloro-fluoro-hydrocarbons and polymers
Maurizio Fermeglia
Fluid Phase Equilibria, 1999
View PDFchevron_right
Implicit Solvent Models in Molecular Dynamics Simulations: A Brief Overview
Alexey Onufriev
Annual Reports in Computational Chemistry, 2008
View PDFchevron_right
Organic solvent simulations under non-periodic boundary conditions: A library of effective potentials for the GLOB model
Giordano Mancini
Chemical Physics Letters, 2015
View PDFchevron_right
Molecular dynamics simulations of solutions at constant chemical potential
Matteo Salvalaglio
The Journal of Chemical Physics, 2015
View PDFchevron_right
Incorporation of reaction field effects into density functional calculations for molecules of arbitrary shape in solution
Arnie Hagler
Biophysical Chemistry, 1994
View PDFchevron_right