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Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride

https://doi.org/10.1021/jp911337f
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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The Structure of a Room‐Temperature Ionic Liquid with and without Trace Amounts of Water: The Role of CH⋅⋅⋅O and CH⋅⋅⋅F Interactions in 1‐n‐Butyl‐3‐Methylimidazolium Tetrafluoroborate
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Temperature Dependence of the Dielectric Properties and Dynamics of Ionic Liquids
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What Far‐Infrared Spectra Can Contribute to the Development of Force Fields for Ionic Liquids Used in Molecular Dynamics Simulations
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Development and testing of a general amber force field
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Fast Parallel Algorithms for Short-Range Molecular Dynamics
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Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—I
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Molecular dynamics study of the ionic conductivity of 1-n-butyl-3-methylimidazolium salts as ionic liquids
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Intermolecular structure and dynamics in an ionic liquid: A Car–Parrinello molecular dynamics simulation study of 1,3-dimethylimidazolium chloride
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Effect of the flexibility and the anion in the structural and transport properties of ethyl-methyl-imidazolium ionic liquids
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Molecular dynamics study of conductivity of ionic liquids: The Kohlrausch law
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Polarizable force fields
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Tinker 8: Software Tools for Molecular Design
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Structure and Solvation in Ionic Liquids
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Viscosity and Density of 1-Alkyl-3-methylimidazolium Ionic Liquids
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NEW FRONTIERS FOR IONIC LIQUIDS
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Room-Temperature Ionic Liquids: Solvents for Synthesis and Catalysis. 2
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Room-Temperature Ionic Liquids. Solvents for Synthesis and Catalysis
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Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids
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A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
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Properties of 1,3-dialkylimidazolium chloride-aluminum chloride ionic liquids. 2. Phase transitions, densities, electrical conductivities, and viscosities
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Dissolution of Cellose with Ionic Liquids
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Dynamic Viscosities of a Series of 1-Alkyl-3-methylimidazolium Chloride Ionic Liquids and Their Binary Mixtures with Water at Several Temperatures
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Molecular Dynamics Study of the Ionic Liquid 1-n-Butyl-3-methylimidazolium Hexafluorophosphate
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Modeling Ionic Liquids Using a Systematic All-Atom Force Field
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Ab Initio Molecular Dynamics Simulation of a Room Temperature Ionic Liquid
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Molecular Dynamics Simulation of Ionic Liquids: The Effect of Electronic Polarizability
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Molecular Force Field for Ionic Liquids Composed of Triflate or Bistriflylimide Anions
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A Refined Force Field for Molecular Simulation of Imidazolium-Based Ionic Liquids
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Ab Initio Molecular Dynamics of Liquid 1,3-Dimethylimidazolium Chloride
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Molecular Modeling and Experimental Studies of the Thermodynamic and Transport Properties of Pyridinium-Based Ionic Liquids
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Development of Complex Classical Force Fields through Force Matching to ab Initio Data: Application to a Room-Temperature Ionic Liquid
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New Force Field for Molecular Simulation of Guanidinium-Based Ionic Liquids
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Structure and Dynamics of N-Methyl-N-propylpyrrolidinium Bis(trifluoromethanesulfonyl)imide Ionic Liquid from Molecular Dynamics Simulations
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Parametrization of 1-Butyl-3-methylimidazolium Hexafluorophosphate/Nitrate Ionic Liquid for the GROMOS Force Field
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Transport Properties of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Chloride from Equilibrium Molecular Dynamics Simulation. The Effect of Temperature
inferredcites →https://doi.org/10.1021/jp0629036openalex-snapshot
Molecular Simulation Study of Some Thermophysical and Transport Properties of Triazolium-Based Ionic Liquids
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Molecular Force Field for Ionic Liquids III: Imidazolium, Pyridinium, and Phosphonium Cations; Chloride, Bromide, and Dicyanamide Anions
inferredcites →https://doi.org/10.1021/jp068365eopenalex-snapshot
A Force Field for Molecular Simulation of Tetrabutylphosphonium Amino Acid Ionic Liquids
inferredcites →https://doi.org/10.1021/jp068898nopenalex-snapshot
Insights into the Structure and Dynamics of a Room-Temperature Ionic Liquid: Ab Initio Molecular Dynamics Simulation Studies of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate ([bmim][PF6]) and the [bmim][PF6]−CO2 Mixture
inferredcites →https://doi.org/10.1021/jp073161zopenalex-snapshot
Force Field of the TMGL Ionic Liquid and the Solubility of SO2 and CO2 in the TMGL from Molecular Dynamics Simulation
inferredcites →https://doi.org/10.1021/jp800281eopenalex-snapshot
Molecular Force Field for Ionic Liquids IV: Trialkylimidazolium and Alkoxycarbonyl-Imidazolium Cations; Alkylsulfonate and Alkylsulfate Anions
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Molecular Dynamics Study of the Temperature-Dependent Optical Kerr Effect Spectra and Intermolecular Dynamics of Room Temperature Ionic Liquid 1-Methoxyethylpyridinium Dicyanoamide
inferredcites →https://doi.org/10.1021/jp801280sopenalex-snapshot
A Force Field for Guanidinium-Based Ionic Liquids That Utilizes the Electron Charge Distribution of the Actual Liquid: A Molecular Simulation Study
inferredcites →https://doi.org/10.1021/jp8017869openalex-snapshot
Shear Viscosity of the Ionic Liquid 1-n-Butyl 3-Methylimidazolium Hexafluorophosphate [bmim][PF6] Computed by Reverse Nonequilibrium Molecular Dynamics
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Solvation of Carbohydrates in N , N ′-Dialkylimidazolium Ionic Liquids: A Multinuclear NMR Spectroscopy Study
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Molecular Modeling of Imidazolium-Based [Tf2N−] Ionic Liquids: Microscopic Structure, Thermodynamic and Dynamic Properties, and Segmental Dynamics
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Computational Studies of Structures and Dynamics of 1,3-Dimethylimidazolim Salt Liquids and their Interfaces Using Polarizable Potential Models
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Viscosity of a Room Temperature Ionic Liquid: Predictions from Nonequilibrium and Equilibrium Molecular Dynamics Simulations
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Effect of Cation Symmetry and Alkyl Chain Length on the Structure and Intermolecular Dynamics of 1,3-Dialkylimidazolium Bis(trifluoromethanesulfonyl)amide Ionic Liquids
inferredcites →https://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
inferredcites →https://doi.org/10.1021/jp9009146openalex-snapshot
Raman Spectroscopic Study, DFT Calculations and MD Simulations on the Conformational Isomerism of N-Alkyl-N-methylpyrrolidinium Bis-(trifluoromethanesulfonyl) Amide Ionic Liquids
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Application of Highly Ordered TiO2 Nanotube Arrays in Flexible Dye-Sensitized Solar Cells
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Green processing using ionic liquids and CO2
inferredcites →https://doi.org/10.1039/b103275popenalex-snapshot
Characterization and comparison of hydrophilic and hydrophobic room temperature ionic liquids incorporating the imidazolium cation
inferredcites →https://doi.org/10.1039/b311615hopenalex-snapshot
Determination of the Lewis acidity of ionic liquids by means of an IR spectroscopic probe
inferredcites →https://doi.org/10.1039/b515905aopenalex-snapshot
A novel united-atom force field for imidazolium-based ionic liquids
inferredcites →https://doi.org/10.1039/b806205fopenalex-snapshot
Aqueous solutions of ionic liquids: study of the solution/vapor interface using molecular dynamics simulations
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Structure of ionic liquids of 1-alkyl-3-methylimidazolium cations: A systematic computer simulation study
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A molecular dynamics computer simulation study of room-temperature ionic liquids. II. Equilibrium and nonequilibrium solvation dynamics
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Dynamics in a room-temperature ionic liquid: A computer simulation study of 1,3-dimethylimidazolium chloride
inferredcites →https://doi.org/10.1063/1.2056539openalex-snapshot
Relation between the melting temperature and the temperature of maximum density for the most common models of water
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Cooperativity in ionic liquids
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On the collective network of ionic liquid/water mixtures. I. Orientational structure
inferredcites →https://doi.org/10.1063/1.2929848openalex-snapshot
The influence of electrostatic forces on the structure and dynamics of molecular ionic liquids
inferredcites →https://doi.org/10.1063/1.3030948openalex-snapshot
A comparative study of two classical force fields on statics and dynamics of [EMIM][BF4] investigated via molecular dynamics simulations
inferredcites →https://doi.org/10.1063/1.3035978openalex-snapshot
Molecular dynamics simulation of imidazolium-based ionic liquids. I. Dynamics and diffusion coefficient
inferredcites →https://doi.org/10.1063/1.3274802openalex-snapshot
Are pressure fluctuation-based equilibrium methods really worse than nonequilibrium methods for calculating viscosities?
inferredcites →https://doi.org/10.1063/1.466970openalex-snapshot
Comparison of constant pressure and constant volume nonequilibrium simulations of sheared model decane
inferredcites →https://doi.org/10.1063/1.474002openalex-snapshot
Viscosity calculations of n -alkanes by equilibrium molecular dynamics
inferredcites →https://doi.org/10.1080/00268970010018981openalex-snapshot
Intermolecular potentials for simulations of liquid imidazolium salts
inferredcites →https://doi.org/10.1080/08927020500486627openalex-snapshot
The simulation of imidazolium-based ionic liquids†
inferredcites →https://doi.org/10.1126/science.1072651openalex-snapshot
Use of Ionic Liquids for π-Conjugated Polymer Electrochemical Devices
inferredcites →https://doi.org/10.1146/annurev-anchem-060908-155150openalex-snapshot
Ionic Liquids in Analytical Chemistry

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Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Studying Physico-chemical Properties of Adsorption of 1-butyl-3-methyl Imidazole Hexafluorophosphate Ionic Liquid on Single-walled Carbon
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Understanding Structural and Transport Properties of Dissolved Li2S8 in Ionic Liquid Electrolytes through Molecular Dynamics Simulations
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Self-diffusion behaviors of ionic liquids by MD simulation based on united-atom force field introduced charge scaling by ab initio MO simulation
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Molecular dynamics investigation of thermo-physical properties and hydrogen-bonds of 1-ethyl-3-methylimidazolium dimethylphosphate-water system
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Local order and long range correlations in imidazolium halide ionic liquids: a combined molecular dynamics and XAS study
inferred← citeshttps://doi.org/10.1039/c5cp02586aopenalex-snapshot
Multiscale modeling of the trihexyltetradecylphosphonium chloride ionic liquid
inferred← citeshttps://doi.org/10.1039/c7cp08349aopenalex-snapshot
Rheology of phosphonium ionic liquids: a molecular dynamics and experimental study
inferred← citeshttps://doi.org/10.1039/c7fd00155jopenalex-snapshot
Atomic charges of sulfur in ionic liquids: experiments and calculations
inferred← citeshttps://doi.org/10.1039/c8cp02408aopenalex-snapshot
The confined [Bmim][BF 4 ] ionic liquid flow through graphene oxide nanochannels: a molecular dynamics study
inferred← citeshttps://doi.org/10.1039/d0cp05677dopenalex-snapshot
Molecular-dynamics simulations on the mesophase transition induced by oscillatory shear in imidazolium-based ionic liquid crystals
inferred← citeshttps://doi.org/10.1063/5.0099845openalex-snapshot
Orientational wetting and dynamical correlations toward glass transition on the surface of imidazolium-based ionic liquids
inferred← citeshttps://doi.org/10.1063/5.0107348openalex-snapshot
Rapid water dynamics structures the OH-stretching spectra of solitary water in ionic liquids and dipolar solvents
inferred← citeshttps://doi.org/10.1080/00268976.2011.648965openalex-snapshot
Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid
inferred← citeshttps://doi.org/10.1080/08927022.2013.875172openalex-snapshot
Interfacial layering and orientation ordering of ionic liquid around single-walled carbon nanotube: a molecular dynamics study
inferred← citeshttps://doi.org/10.1080/08927022.2017.1321760openalex-snapshot
On the prediction of transport properties of ionic liquid using 1-n-butylmethylpyridinium tetrafluoroborate as an example
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/10.3390/nano11102512openalex-snapshot
Insights into the Structure and Dynamics of Imidazolium Ionic Liquid and Tetraethylene Glycol Dimethyl Ether Cosolvent Mixtures: A Molecular Dynamics Approach
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