相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives
Dmitry Tolmachev et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2022)
Refined Classical Force Field for Choline Chloride and Ethylene Glycol Mixtures over Wide Composition Range
Yong Zhang et al.
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2022)
Simulation of deep eutectic solvents: Progress to promises
Caroline Velez et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2022)
Deep Eutectic Solvents: A Review of Fundamentals and Applications
Benworth B. Hansen et al.
CHEMICAL REVIEWS (2021)
Fine-Tuning the Polarizable CL&Pol Force Field for the Deep Eutectic Solvent Ethaline
Rafael Maglia de Souza et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2021)
Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents
Kateryna Goloviznina et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Ethylene Glycol Dihedral Angle Dynamics: Relating Molecular Conformation to the Raman Spectrum of the Liquid
Aman Jindal et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2021)
Evidence of the CH center dot center dot center dot O HydrogenBonding in Imidazolium-Based Ionic Liquids from Far-Infrared Spectroscopy Measurements and DFT Calculations
Oriele Palumbo et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2021)
Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid
Rafael Maglia de Souza et al.
JOURNAL OF MOLECULAR LIQUIDS (2021)
Deep Eutectic Solvents: Molecular Simulations with a First-Principles Polarizable Force Field
Kyeong-jun Jeong et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2021)
Solvation Dynamics of Wet Ethaline: Water is the Magic Component
Ibrahim Alfurayj et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2021)
Molecular Dynamics Simulations of Polymer-Ionic Liquid (1-Ethyl-3-methylimidazolium Tetracyanoborate) Ternary Electrolyte for Sodium and Potassium Ion Batteries
Rafael Maglia de Souza et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)
Molecular and Spectroscopic Insights of a Choline Chloride Based Therapeutic Deep Eutectic Solvent
Mousumi Saha et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Liquid Structure and Transport Properties of the Deep Eutectic Solvent Ethaline Published as part of The Journal of Physical Chemistry virtual special issue Deep Eutectic Solvents.
Yong Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2020)
Strong anion-anion hydrogen bond in the ionic liquid 1-ethyl-3-methylimidazolium hydrogen sulfate
Mauro C. C. Ribeiro
JOURNAL OF MOLECULAR LIQUIDS (2020)
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 et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2020)
Microstructure of Deep Eutectic Solvents: Current Understanding and Challenges
Supreet Kaur et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2020)
Insights into the Nature of Eutectic and Deep Eutectic Mixtures
Monia A. R. Martins et al.
JOURNAL OF SOLUTION CHEMISTRY (2019)
Insights into the Hydrogen Bond Interactions in Deep Eutectic Solvents Composed of Choline Chloride and Polyols
Huiyong Wang et al.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2019)
Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields
Dmitry Bedrov et al.
CHEMICAL REVIEWS (2019)
Anatomy of Microscopic Structure of Ethaline Deep Eutectic Solvent Decoded through Molecular Dynamics Simulations
Supreet Kaur et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2019)
Proper Thermal Equilibration of Simulations with Drude Polarizable Models: Temperature-Grouped Dual-Nose-Hoover Thermostat
Chang Yun Son et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Structural, Thermodynamic, and Transport Properties of Aqueous Reline and Ethaline Solutions from Molecular Dynamics Simulations
Alper T. Celebi et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2019)
Metal-Free Deep Eutectic Solvents: Preparation, Physical Properties, and Significance
Burcu Gurkan et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
An insight into the intermolecular vibrational modes of dicationic ionic liquids through far-infrared spectroscopy and DFT calculations
Luca Guglielmero et al.
RSC ADVANCES (2019)
Deep eutectic solvents: designer fluids for chemical processes
Irfan Wazeer et al.
JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY (2018)
Resolving dispersion and induction components for polarisable molecular simulations of ionic liquids
Agilio A. H. Padua
JOURNAL OF CHEMICAL PHYSICS (2017)
Conformation of Ethylene Glycol in the Liquid State: Intra-versus Intermolecular Interactions
Aman Jindal et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2017)
Dielectric Relaxation of the Ionic Liquid 1-Ethyl-3-methylimidazolium Ethyl Sulfate: Microwave and Far-IR Properties
Nilesh R. Dhumal et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2017)
Phonon-like Hydrogen-Bond Modes in Protic Ionic Liquids
Judith Reichenbach et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Thermalized Drude Oscillators with the LAMMPS Molecular Dynamics Simulator
Alain Dequidt et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)
Vibrational analysis and formation mechanism of typical deep eutectic solvents: An experimental and theoretical study
Siwen Zhu et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2016)
Vibrational Signatures of Cation-Anion Hydrogen Bonding in Ionic Liquids: A Periodic Density Functional Theory and Molecular Dynamics Study
Anirban Mondal et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2015)
Densities of aqueous mixtures of (choline chloride plus ethylene glycol) and (choline chloride plus malonic acid) deep eutectic solvents in temperature range 283.15-363.15 K
Anita Yadav et al.
THERMOCHIMICA ACTA (2015)
Deep Eutectic Solvents (DESs) and Their Applications
Emma L. Smith et al.
CHEMICAL REVIEWS (2014)
Experimental and Computational Studies of Choline Chloride-Based Deep Eutectic Solvents
Sasha L. Perkins et al.
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2014)
Deep eutectic solvents: syntheses, properties and applications
Qinghua Zhang et al.
CHEMICAL SOCIETY REVIEWS (2012)
Symmetry-adapted perturbation theory of intermolecular forces
Krzysztof Szalewicz
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Accounting for electronic polarization in non-polarizable force fields
Igor Leontyev et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Using fit functions in computational dielectric spectroscopy
Christian Schroeder et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Imidazolium-Based Ionic Liquids: Quantitative Aspects in the Far-Infrared Region
Thierry Buffeteau et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Electronic continuum model for molecular dynamics simulations
I. V. Leontyev et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations
L. Martinez et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
The potential role of hydrogen bonding in aprotic and protic ionic liquids
Koichi Fumino et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
On the computation and contribution of conductivity in molecular ionic liquids
C. Schroeder et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Development and testing of a general amber force field
JM Wang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)