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Molecular dynamics simulation of room-temperature ionic liquid mixture of [bmim][BF4] and acetonitrile by a refined force field
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Molecular dynamics simulation studies of liquid acetonitrile: New six-site model
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Enthalpies of combustion and formation of acetonitrile
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Density, local composition and diffusivity of aqueous choline chloride solutions: a molecular dynamics study
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Room temperature ionic liquids and their mixtures—a review
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Mode-coupling analysis of the translational and rotational diffusion of polar liquids; acetonitrile and water
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Computational Study of Room Temperature Molten Salts Composed by 1-Alkyl-3-methylimidazolium CationsForce-Field Proposal and Validation
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Molecular Dynamics Study of the Ionic Liquid 1-n-Butyl-3-methylimidazolium Hexafluorophosphate
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Raman and Infrared Spectra and ab Initio Calculations of C 2 - 4 MIM Imidazolium Hexafluorophosphate Ionic Liquids
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Physicochemical Properties and Structures of Room Temperature Ionic Liquids. 1. Variation of Anionic Species
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A Refined Force Field for Molecular Simulation of Imidazolium-Based Ionic Liquids
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Characterization and comparison of hydrophilic and hydrophobic room temperature ionic liquids incorporating the imidazolium cation
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Solvation of small molecules in imidazolium ionic liquids: a simulation study
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A volumetric and viscosity study for the mixtures of 1-n-butyl-3-methylimidazolium tetrafluoroborate ionic liquid with acetonitrile, dichloromethane, 2-butanone and N, N ? dimethylformamide
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Estimates of internal energies of vaporisation of some room temperature ionic liquids
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Structure of molten 1,3-dimethylimidazolium chloride using neutron diffraction
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Reversible multiple time scale molecular dynamics
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Molecular dynamics algorithms for path integrals at constant pressure
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Intermolecular potentials for simulations of liquid imidazolium salts
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inferred← citeshttps://doi.org/10.1021/jp0686893openalex-snapshot
Effect of Temperature and Water Content on the Shear Viscosity of the Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide As Studied by Atomistic Simulations
inferred← citeshttps://doi.org/10.1021/jp072836vopenalex-snapshot
Excess Thermodynamic Properties in Mixtures of a Representative Room-Temperature Ionic Liquid and Acetonitrile
inferred← citeshttps://doi.org/10.1021/jp077112yopenalex-snapshot
Effects of Ionic Liquid [bmim][PF6] on Absorption Spectra and Reaction Kinetics of the Duroquinone Triplet State in Acetonitrile
inferred← citeshttps://doi.org/10.1021/jp077223xopenalex-snapshot
Atomistic Simulation of the Absorption of Carbon Dioxide and Water in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide ([hmim][Tf2N]
inferred← citeshttps://doi.org/10.1021/jp1004709openalex-snapshot
Dynamics in an Idealized Ionic Liquid Model
inferred← citeshttps://doi.org/10.1021/jp1044755openalex-snapshot
Dependence of the Conformational Isomerism in 1-n-Butyl-3-methylimidazolium Ionic Liquids on the Nature of the Halide Anion
inferred← citeshttps://doi.org/10.1021/jp108189zopenalex-snapshot
Structure and Dynamics of N,N-Diethyl-N-methylammonium Triflate Ionic Liquid, Neat and with Water, from Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1021/jp201113copenalex-snapshot
Anion Effects on Interfacial Absorption of Gases in Ionic Liquids. A Molecular Dynamics Study
inferred← citeshttps://doi.org/10.1021/jp203458bopenalex-snapshot
Graphene-Based Supercapacitors: A Computer Simulation Study
inferred← citeshttps://doi.org/10.1021/jp204148qopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jp2072827openalex-snapshot
Liquid Structure of and Li+ Ion Solvation in Bis(trifluoromethanesulfonyl)amide Based Ionic Liquids Composed of 1-Ethyl-3-methylimidazolium and N-Methyl-N-propylpyrrolidinium Cations
inferred← citeshttps://doi.org/10.1021/jp209563bopenalex-snapshot
Dynamical Properties of Alcohol + 1-Hexyl-3-methylimidazolium Ionic Liquid Mixtures: A Computer Simulation Study
inferred← citeshttps://doi.org/10.1021/jp3020673openalex-snapshot
Structure and Dynamics of 1-N-Alkyl-3-N-Methylimidazolium Tetrafluoroborate + Acetonitrile Mixtures
inferred← citeshttps://doi.org/10.1021/jp3034825openalex-snapshot
Acetonitrile Boosts Conductivity of Imidazolium Ionic Liquids
inferred← citeshttps://doi.org/10.1021/jp403813gopenalex-snapshot
Evaluation of Thermophysical Properties of Ionic Liquids with Polar Solvent: A Comparable Study of Two Families of Ionic Liquids with Various Ions
inferred← citeshttps://doi.org/10.1021/jp406541eopenalex-snapshot
Influence of Solvent on Ion Aggregation and Transport in PY15TFSI Ionic Liquid–Aprotic Solvent Mixtures
inferred← citeshttps://doi.org/10.1021/jp412086topenalex-snapshot
Solvation Dynamics in a Prototypical Ionic Liquid + Dipolar Aprotic Liquid Mixture: 1-Butyl-3-methylimidazolium Tetrafluoroborate + Acetonitrile
inferred← citeshttps://doi.org/10.1021/jp5072583openalex-snapshot
Graphene Oxide Supercapacitors: A Computer Simulation Study
inferred← citeshttps://doi.org/10.1021/jp509282hopenalex-snapshot
Molecular Simulation and Experimental Study of CO2Absorption in Ionic Liquid Reverse Micelle
inferred← citeshttps://doi.org/10.1021/jp8045627openalex-snapshot
From Ionic Liquid to Electrolyte Solution: Dynamics of 1-N-Butyl-3-N-methylimidazolium Tetrafluoroborate/Dichloromethane Mixtures
inferred← citeshttps://doi.org/10.1021/jp809132wopenalex-snapshot
Computational Studies of Structures and Dynamics of 1,3-Dimethylimidazolim Salt Liquids and their Interfaces Using Polarizable Potential Models
inferred← citeshttps://doi.org/10.1021/jp8108368openalex-snapshot
Interaction of Water Highly Diluted in 1-Alkyl-3-methyl Imidazolium Ionic Liquids with the PF 6 − and BF 4 − Anions
inferred← citeshttps://doi.org/10.1021/jp900403qopenalex-snapshot
Absorption of CO2 in the Ionic Liquid 1-n-Hexyl-3-methylimidazolium Tris(pentafluoroethyl)trifluorophosphate ([hmim][FEP]): A Molecular View by Computer Simulations
inferred← citeshttps://doi.org/10.1021/jp902500mopenalex-snapshot
Very Different Responses to Electromagnetic Fields in Binary Ionic Liquid-Water Solutions
inferred← citeshttps://doi.org/10.1021/jp905220kopenalex-snapshot
Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
inferred← citeshttps://doi.org/10.1021/jp9070357openalex-snapshot
Relation between Heat of Vaporization, Ion Transport, Molar Volume, and Cation−Anion Binding Energy for Ionic Liquids
inferred← citeshttps://doi.org/10.1021/jp9089112openalex-snapshot
On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I
inferred← citeshttps://doi.org/10.1021/jp911372jopenalex-snapshot
Viscosities of the Mixtures of 1-Ethyl-3-Methylimidazolium Chloride with Water, Acetonitrile and Glucose: A Molecular Dynamics Simulation and Experimental Study
inferred← citeshttps://doi.org/10.1021/jp911670fopenalex-snapshot
Influence of Polarization on Structural, Thermodynamic, and Dynamic Properties of Ionic Liquids Obtained from Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1038/s41598-024-74561-8openalex-snapshot
Simulating the ionic liquid mixing with organic-solvent clarifies the mixture’s SFG spectral behavior and the specific surface region originating SFG
inferred← citeshttps://doi.org/10.1039/9781849730983-00368openalex-snapshot
Phase Behaviour of Ionic Liquid Systems
inferred← citeshttps://doi.org/10.1039/b515905aopenalex-snapshot
A novel united-atom force field for imidazolium-based ionic liquids
inferred← citeshttps://doi.org/10.1039/b518098hopenalex-snapshot
Catalysis: experimental and computational
inferred← citeshttps://doi.org/10.1039/b617869nopenalex-snapshot
Catalysis: experimental and computational
inferred← citeshttps://doi.org/10.1039/b910462copenalex-snapshot
Electromagnetic field effects on binary dimethylimidazolium-based ionic liquid/water solutions
inferred← citeshttps://doi.org/10.1039/c000451kopenalex-snapshot
Structure and dynamics of electrical double layers in organic electrolytes
inferred← citeshttps://doi.org/10.1039/c0cp02778bopenalex-snapshot
A new force field model for the simulation of transport properties of imidazolium-based ionic liquids
inferred← citeshttps://doi.org/10.1039/c1cc10575bopenalex-snapshot
Computational studies of room temperature ionic liquid–water mixtures
inferred← citeshttps://doi.org/10.1039/c1cp21428dopenalex-snapshot
A “counter-charge layer in generalized solvents” framework for electrical double layers in neat and hybrid ionic liquid electrolytes
inferred← citeshttps://doi.org/10.1039/c1cp22188dopenalex-snapshot
A new force field model of 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid and acetonitrile mixtures
inferred← citeshttps://doi.org/10.1039/c1fd00086aopenalex-snapshot
Graphene-based supercapacitors in the parallel-plate electrode configuration: Ionic liquidsversus organic electrolytes
inferred← citeshttps://doi.org/10.1039/c2ra20732jopenalex-snapshot
Dielectric relaxation spectroscopy for the binary system of 1-butyl-3-methylimidazolium hexafluorophosphate and ethanol: interactions and micro phase behavior
inferred← citeshttps://doi.org/10.1039/c3cp53492hopenalex-snapshot
Homogenous mixing of ionic liquids: molecular dynamics simulations
inferred← citeshttps://doi.org/10.1039/c3ra47410kopenalex-snapshot
Theoretical and experimental determination of the number of water molecules breaking the structure of a glycine-based ionic liquid
inferred← citeshttps://doi.org/10.1039/c4cp03077jopenalex-snapshot
Interfacial structure and orientation of confined ionic liquids on charged quartz surfaces
inferred← citeshttps://doi.org/10.1039/c4ra14676jopenalex-snapshot
Computational approaches to understanding reaction outcomes of organic processes in ionic liquids
inferred← citeshttps://doi.org/10.1039/c6ra26866hopenalex-snapshot
Molecular insight into the microstructure and microscopic dynamics of pyridinium ionic liquids with different alkyl chains based on temperature response
inferred← citeshttps://doi.org/10.1039/c7cp03356gopenalex-snapshot
Accurate prediction of energetic properties of ionic liquid clusters using a fragment-based quantum mechanical method
inferred← citeshttps://doi.org/10.1039/c8cp03882aopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c8cs00325dopenalex-snapshot
The peculiar effect of water on ionic liquids and deep eutectic solvents
inferred← citeshttps://doi.org/10.1039/d0cp04537copenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/d0cp05090copenalex-snapshot
The keto–enol tautomerization of ethyl acetoacetate in choline ionic liquids: the role of cation and anion in switching the tautomeric equilibrium
inferred← citeshttps://doi.org/10.1039/d0ta06643eopenalex-snapshot
Molecular mechanism of anion size regulating the nanostructure and charging process at ionic liquid–electrode interfaces
inferred← citeshttps://doi.org/10.1039/d1ra00741fopenalex-snapshot
Cation folding and the thermal stability limit of the ionic liquid [BMIM + ][BF 4 − ] under total vacuum
inferred← citeshttps://doi.org/10.1039/d2cp05557kopenalex-snapshot
Theoretical study on the solvation mechanism of camptothecin in ionic liquids
inferred← citeshttps://doi.org/10.1039/d2cp05636dopenalex-snapshot
A force field for bio-polymers in ionic liquids (BILFF) – part 2: cellulose in [EMIm][OAc]/water mixtures
inferred← citeshttps://doi.org/10.1039/d2me00100dopenalex-snapshot
An experimental and computational study of a low-temperature electrolyte design utilizing iodide-based ionic liquid and butyronitrile
inferred← citeshttps://doi.org/10.1039/d3me00007aopenalex-snapshot
A computational framework for evaluating molecular dynamics potential parameters employing quantum mechanics
inferred← citeshttps://doi.org/10.1039/d4cp03376kopenalex-snapshot
Low-frequency (0–450 cm −1 ) dynamics of n -alkyl cyanide liquids studied by optical Kerr effect spectroscopy and density functional theory
inferred← citeshttps://doi.org/10.1063/1.2172602openalex-snapshot
Collective excitations in an ionic liquid
inferred← citeshttps://doi.org/10.1063/1.2801539openalex-snapshot
Computing the melting point and thermodynamic stability of the orthorhombic and monoclinic crystalline polymorphs of the ionic liquid 1-n-butyl-3-methylimidazolium chloride
inferred← citeshttps://doi.org/10.1063/1.2907332openalex-snapshot
Thermodynamical and structural properties of imidazolium based ionic liquids from molecular simulation
inferred← citeshttps://doi.org/10.1063/1.2990653openalex-snapshot
Thermodynamical and structural properties of binary mixtures of imidazolium chloride ionic liquids and alcohols from molecular simulation
inferred← citeshttps://doi.org/10.1063/1.3005372openalex-snapshot
Heterogeneous dynamics of ionic liquids from molecular dynamics simulations
inferred← citeshttps://doi.org/10.1063/1.4906119openalex-snapshot
Density relaxation and particle motion characteristics in a non-ionic deep eutectic solvent (acetamide + urea): Time-resolved fluorescence measurements and all-atom molecular dynamics simulations
inferred← citeshttps://doi.org/10.1063/5.0050574openalex-snapshot
CTRAMER: An open-source software package for correlating interfacial charge transfer rate constants with donor/acceptor geometries in organic photovoltaic materials
inferred← citeshttps://doi.org/10.1080/08927020903124569openalex-snapshot
Molecular simulations of phosphonium-based ionic liquid
inferred← citeshttps://doi.org/10.1080/08927020903536358openalex-snapshot
Static and dynamic properties of ionic liquids
inferred← citeshttps://doi.org/10.1080/08927022.2011.610894openalex-snapshot
Structure of ionic liquids under external electric field: a molecular dynamics simulation
inferred← citeshttps://doi.org/10.1088/1674-1056/25/6/066102openalex-snapshot
Thermodynamic and transport properties of spiro-(1,1')-bipyrrolidinium tetrafluoroborate and acetonitrile mixtures: A molecular dynamics study
inferred← citeshttps://doi.org/10.1088/2053-1591/aba505openalex-snapshot
Effect of alkyl chain length on interfacial structure of imidazolium-based tetrafluoroborate ionic liquids on Au(100) electrodes
inferred← citeshttps://doi.org/10.1103/physrevapplied.13.054075openalex-snapshot
Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/ C 60 Organic Photovoltaic System
inferred← citeshttps://doi.org/10.1126/sciadv.1500694openalex-snapshot
Boramino acid as a marker for amino acid transporters
inferred← citeshttps://doi.org/10.1515/revce-2017-0038openalex-snapshot
Green chemical engineering in China
inferred← citeshttps://doi.org/10.1524/zpch.2009.5459openalex-snapshot
Insight into the Intermolecular Interactions in Ionic Liquid-Ethanol-Water Mixtures by Near-Infrared Spectroscopy
inferred← citeshttps://doi.org/10.2116/analsci.24.1321openalex-snapshot
Molecular Dynamics Study of the Dynamics Near the Glass Transition in Ionic Liquids
inferred← citeshttps://doi.org/10.2139/ssrn.7065301openalex-snapshot
Quantitative Modelling of Microscopic Thermodynamics and Macroscopic Electrochemistry Performance in Supercapacitors
inferred← citeshttps://doi.org/10.2174/1381612824666181102142432openalex-snapshot
Advances in Theoretical Studies on the Design of Single Boron Atom Compounds
inferred← citeshttps://doi.org/10.26434/chemrxiv-2022-vk5z9openalex-snapshot
Accounting for species’ thermodynamic activities changes mechanistic interpretations of electrochemical kinetic data
inferred← citeshttps://doi.org/10.26565/2220-637x-2019-33-03openalex-snapshot
Force field of tetrafluoroborate anion for molecular dynamics simulation: a new approach
inferred← citeshttps://doi.org/10.31390/gradschool_dissertations.154openalex-snapshot
Molecular Dynamics Of Ionic Liquids In Nanoporous Electrodes
inferred← citeshttps://doi.org/10.31390/gradschool_dissertations.2863openalex-snapshot
Structural and dynamical properties of liquid and solid phases of ionic liquids confined inside nanoporous materials
inferred← citeshttps://doi.org/10.32657/10356/72441openalex-snapshot
The theoretical study of DNA-small molecule interaction : a microscopic perspective
inferred← citeshttps://doi.org/10.3389/fchem.2022.983281openalex-snapshot
MD simulations explain the excess molar enthalpies in pseudo-binary mixtures of a choline chloride-based deep eutectic solvent with water or methanol
inferred← citeshttps://doi.org/10.3390/ijms21030697openalex-snapshot
Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids
inferred← citeshttps://doi.org/10.3990/1.9789036545051openalex-snapshot
Interfacial structure and double layer capacitance of ionic liquids
inferred← citeshttps://doi.org/10.70675/3a6ba4e0zc324z4b00z9bdezd61f51d7c4caopenalex-snapshot
Local structure organization in ionic liquids and molecular solvents mixtures : a molecular dynamics simulation
inferred← citeshttps://doi.org/10.70675/afb898dcz3255z4773z8fabz96fbe3d2e391openalex-snapshot
Smart membranes pour batteries Lithium-Métal-Polymère
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