Molecular dynamic simulations of ionic liquids: a reliable description of structure, thermodynamics and dynamics.
about
Nuclear magnetic resonance study on rotational dynamics of water and benzene in a series of ionic liquids: anion and cation effects.Comparison of force fields on the basis of various model approaches--how to design the best model for the [CnMIM][NTf2] family of ionic liquids.Hydrogen bonds: a structural insight into ionic liquids.Force fields for studying the structure and dynamics of ionic liquids: a critical review of recent developments.On the nature of interactions between ionic liquids and small amino-acid-based biomolecules.Hydrogen bonding in the protic ionic liquid triethylammonium nitrate explored by density functional tight binding simulations.A simple guiding principle for the temperature dependence of the solubility of light gases in imidazolium-based ionic liquids derived from molecular simulations.Polymer-ionic liquid ternary systems for Li-battery electrolytes: Molecular dynamics studies of LiTFSI in a EMIm-TFSI and PEO blend.Parametrizing linear generalized Langevin dynamics from explicit molecular dynamics simulations.Viscosity minima in binary mixtures of ionic liquids + molecular solvents.Simulating polarizable molecular ionic liquids with Drude oscillators.Use of ionic liquid-based extraction for recovery of salmonella typhimurium and Listeria monocytogenes from food matrices.From molten salts to room temperature ionic liquids: simulation studies on chloroaluminate systems.Refining classical force fields for ionic liquids: theory and application to [MMIM][Cl].Solvation thermodynamics of alkali and halide ions in ionic liquids through integral equations.Communication: Stiff and soft nano-environments and the "Octopus Effect" are the crux of ionic liquid structural and dynamical heterogeneity.Limiting diffusion coefficients of ionic liquids in water and methanol: a combined experimental and molecular dynamics study.Quantifying intermolecular interactions of ionic liquids using cohesive energy densities.Characterization of Doubly Ionic Hydrogen Bonds in Protic Ionic Liquids by NMR Deuteron Quadrupole Coupling Constants: Differences to H-bonds in Amides, Peptides, and Proteins.Effective charges of ionic liquid determined self-consistently through combination of molecular dynamics simulation and density-functional theory.The effect of neutral ion aggregate formation on the electrical conductivity of an ionic liquid and its mixtures with chloroform.Deep eutectic solvents: similia similibus solvuntur?Effects of polarizability on the structural and thermodynamics properties of [Cnmim][Gly] ionic liquids (n = 1-4) using EEM/MM molecular dynamic simulations.A molecular dynamics investigation of the structural and dynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide.Influence of the alkyl side-chain length on the ultrafast vibrational dynamics of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide (CnmimNTf2) ionic liquids.Structure and dynamics of ionic liquids: Trimethylsilylpropyl-substituted cations and bis(sulfonyl)amide anions.Determination of hydrogen-bond-accepting and -donating abilities of ionic liquids with halogeno complex anions by means of 1H NMR spectroscopy.Nuclear magnetic resonance studies on the rotational and translational motions of ionic liquids composed of 1-ethyl-3-methylimidazolium cation and bis(trifluoromethanesulfonyl)amide and bis(fluorosulfonyl)amide anions and their binary systems includSolvent effects of 1-ethyl-3-methylimidazolium acetate: solvation and dynamic behavior of polar and apolar solutes.The influence of cations on lithium ion coordination and transport in ionic liquid electrolytes: a MD simulation study.Are ionic liquids pairwise in gas phase? A cluster approach and in situ IR study.Molecular Simulation of Ionic Liquids: Where We Are and the Path ForwardComputational approaches to understanding reaction outcomes of organic processes in ionic liquids
P2860
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P2860
Molecular dynamic simulations of ionic liquids: a reliable description of structure, thermodynamics and dynamics.
description
2007 nî lūn-bûn
@nan
2007 թուականի Դեկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2007 թվականի դեկտեմբերին հրատարակված գիտական հոդված
@hy
2007年の論文
@ja
2007年学术文章
@wuu
2007年学术文章
@zh-cn
2007年学术文章
@zh-hans
2007年学术文章
@zh-my
2007年学术文章
@zh-sg
2007年學術文章
@yue
name
Molecular dynamic simulations ...... , thermodynamics and dynamics.
@ast
Molecular dynamic simulations ...... , thermodynamics and dynamics.
@en
type
label
Molecular dynamic simulations ...... , thermodynamics and dynamics.
@ast
Molecular dynamic simulations ...... , thermodynamics and dynamics.
@en
prefLabel
Molecular dynamic simulations ...... , thermodynamics and dynamics.
@ast
Molecular dynamic simulations ...... , thermodynamics and dynamics.
@en
P2093
P356
P1433
P1476
Molecular dynamic simulations ...... , thermodynamics and dynamics.
@en
P2093
Dietmar Paschek
Ralf Ludwig
Thorsten Köddermann
P304
P356
10.1002/CPHC.200700552
P577
2007-12-01T00:00:00Z