Molecular simulation of ionic liquids: current status and future opportunities.
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Ionic liquids and their bases: Striking differences in the dynamic heterogeneity near the glass transition.Quantum Chemical Modeling of Hydrogen Bonding in Ionic LiquidsParameterization and optimization of the menthol force field for molecular dynamics simulationsFrom macromolecules to electrons-grand challenges in theoretical and computational chemistry.Hydrogen bonding in the protic ionic liquid triethylammonium nitrate explored by density functional tight binding simulations.Recent developments in the study of ionic liquid interfaces using X-ray photoelectron spectroscopy and potential future directions.Polymer-ionic liquid ternary systems for Li-battery electrolytes: Molecular dynamics studies of LiTFSI in a EMIm-TFSI and PEO blend.A molecular dynamics study of viscosity in ionic liquids directed by quantitative structure-property relationships.Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics.The liquid surface of chiral ionic liquids as seen from molecular dynamics simulations combined with intrinsic analysis.Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort.Polarizability effects on the structure and dynamics of ionic liquids.Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water.Insights on cholinium- and piperazinium-based ionic liquids under external electric fields: a molecular dynamics study.Assessment of Kohn-Sham density functional theory and Møller-Plesset perturbation theory for ionic liquids.Diffusional motion of redox centers in carbonate electrolytes.Understanding chemical reactions of CO2 and its isoelectronic molecules with 1-butyl-3-methylimidazolium acetate by changing the nature of the cation: the case of CS2 in 1-butyl-1-methylpyrrolidinium acetate studied by NMR spectroscopy and density fComputational studies of ionic liquids: size does matter and time too.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.Molecular dynamics study of nanoscale organization and hydrogen bonding in binary mixtures of butylammonium nitrate ionic liquid and primary alcohols.Depolarization of water in protic ionic liquids.Atomistic simulations of the solid-liquid transition of 1-ethyl-3-methyl imidazolium bromide ionic liquid.A molecular dynamics investigation of the structural and dynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide.Insights into tris-(2-hydroxylethyl)methylammonium methylsulfate aqueous solutions.Pressure-dependent morphology of trihexyl(tetradecyl)phosphonium ionic liquids: A molecular dynamics study.Effect of water on structure and dynamics of [BMIM][PF6] ionic liquid: An all-atom molecular dynamics simulation investigation.Communication: Nanoscale structure of tetradecyltrihexylphosphonium based ionic liquids.A prototypical ionic liquid explored by ab initio molecular dynamics and Raman spectroscopy.Water-clustering in hygroscopic ionic liquids—an implicit solvent analysisSolvation studies of a zinc finger protein in hydrated ionic liquidsQuasielastic neutron scattering studies on glass-forming ionic liquids with imidazolium cationsCharge-Scaling Effect in Ionic Liquids from the Charge-Density Analysis ofN,N′-Dimethylimidazolium MethylsulfateThe effect of Thole functions on the simulation of ionic liquids with point induced dipoles at various densitiesHigh-Temperature Gating of Solid-State Nanopores with Thermo-Responsive Macromolecular Nanoactuators in Ionic Liquids
P2860
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P2860
Molecular simulation of ionic liquids: current status and future opportunities.
description
article científic
@ca
article scientifique
@fr
articol științific
@ro
articolo scientifico
@it
artigo científico
@gl
artigo científico
@pt
artigo científico
@pt-br
artikel ilmiah
@id
artikull shkencor
@sq
artículo científico
@es
name
Molecular simulation of ionic liquids: current status and future opportunities.
@en
Molecular simulation of ionic liquids: current status and future opportunities.
@nl
type
label
Molecular simulation of ionic liquids: current status and future opportunities.
@en
Molecular simulation of ionic liquids: current status and future opportunities.
@nl
prefLabel
Molecular simulation of ionic liquids: current status and future opportunities.
@en
Molecular simulation of ionic liquids: current status and future opportunities.
@nl
P356
P1476
Molecular simulation of ionic liquids: current status and future opportunities
@en
P2093
E J Maginn
P304
P356
10.1088/0953-8984/21/37/373101
P577
2009-08-17T00:00:00Z