Performance of dispersion-corrected density functional theory for the interactions in ionic liquids.
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Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulationsSO2 Solvation in the 1-Ethyl-3-Methylimidazolium Thiocyanate Ionic Liquid by Incorporation into the Extended Cation-Anion NetworkAssessment of the Density Functional Tight Binding Method for Protic Ionic LiquidsQuantum Chemical Modeling of Hydrogen Bonding in Ionic LiquidsSimplified mechanism for new particle formation from methanesulfonic acid, amines, and water via experiments and ab initio calculationsHydrogen bonding in ionic liquids.Self-interaction error in DFT-based modelling of ionic liquids.Free electrons and ionic liquids: study of excited states by means of electron-energy loss spectroscopy and the density functional theory multireference configuration interaction method.A density functional theory insight towards the rational design of ionic liquids for SO2 capture.Estimation of Lattice Enthalpies of Ionic Liquids Supported by Hirshfeld Analysis.Significant cation effects in carbon dioxide-ionic liquid systems.Relative stability of different DNA guanine quadruplex stem topologies derived using large-scale quantum-chemical computations.How can a carbene be active in an ionic liquid?Assessment of Kohn-Sham density functional theory and Møller-Plesset perturbation theory for ionic liquids.Controlling the subtle energy balance in protic ionic liquids: dispersion forces compete with hydrogen bonds.Molecular structure and stability of dissolved lithium polysulfide species.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.Mapping the Free Energy of Lithium Solvation in the Protic Ionic Liquid Ethylammonuim Nitrate: A Metadynamics Study.Can dispersion corrections annihilate the dispersion-driven nano-aggregation of non-polar groups? An ab initio molecular dynamics study of ionic liquid systems.Reliable DFT-based estimates of cohesive energies of organic solids: the anthracene crystal.Exact kinetic energy enables accurate evaluation of weak interactions by the FDE-vdW method.Theoretical evidence of charge transfer interaction between SO₂ and deep eutectic solvents formed by choline chloride and glycerol.Solvation and stabilization of palladium nanoparticles in phosphonium-based ionic liquids: a combined infrared spectroscopic and density functional theory study.On the origin of ionicity in ionic liquids. Ion pairing versus charge transfer.Molecular dynamics study of the effect of alkyl chain length on melting points of [CnMIM][PF6] ionic liquids.Carboxylate-assisted C-H activation of phenylpyridines with copper, palladium and ruthenium: a mass spectrometry and DFT study.Competitive pi interactions and hydrogen bonding within imidazolium ionic liquidsComputational approaches to understanding reaction outcomes of organic processes in ionic liquidsLiquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensiveab initioMolecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – PartOn the ideality of binary mixtures of ionic liquids
P2860
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P2860
Performance of dispersion-corrected density functional theory for the interactions in ionic liquids.
description
2012 nî lūn-bûn
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2012年の論文
@ja
2012年学术文章
@wuu
2012年学术文章
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2012年学术文章
@zh-cn
2012年学术文章
@zh-hans
2012年学术文章
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2012年学术文章
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2012年學術文章
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name
Performance of dispersion-corr ...... interactions in ionic liquids.
@en
Performance of dispersion-corr ...... interactions in ionic liquids.
@nl
type
label
Performance of dispersion-corr ...... interactions in ionic liquids.
@en
Performance of dispersion-corr ...... interactions in ionic liquids.
@nl
prefLabel
Performance of dispersion-corr ...... interactions in ionic liquids.
@en
Performance of dispersion-corr ...... interactions in ionic liquids.
@nl
P2860
P356
P1476
Performance of dispersion-corr ...... interactions in ionic liquids.
@en
P2093
Stefan Grimme
Waldemar Hujo
P2860
P304
P356
10.1039/C2CP24096C
P407
P577
2012-02-29T00:00:00Z