(Q44833605)

6 December 2017

title

Performance of dispersion-corrected density functional theory for the interactions in ionic liquids (English)

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density functional theory

6 December 2017

main subject

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3

Barbara Kirchner

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6 December 2017

Stefan Grimme

1

1 reference

6 December 2017

Waldemar Hujo

series ordinal

2

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6 December 2017

language of work or name

English

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publication date

29 February 2012

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Physical Chemistry Chemical Physics

6 December 2017

published in

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6 December 2017

volume

14

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6 December 2017

issue

14

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6 December 2017

page(s)

4875-4883

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Room-Temperature Ionic Liquids. Solvents for Synthesis and Catalysis

6 December 2017

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Ab initio molecular dynamics simulation of a 1-ethyl-3-methylimidazolium fluoride-hydrogen fluoride mixture.

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Why are ionic liquid ions mainly associated in water? A Car-Parrinello study of 1-ethyl-3-methyl-imidazolium chloride water mixture

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Excess electron solvation in an imidazolium-based room-temperature ionic liquid revealed by ab initio molecular dynamics simulations.

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Unexpected hydrogen bond dynamics in imidazolium-based ionic liquids

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Dispersion interactions in room-temperature ionic liquids: results from a non-empirical density functional

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Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

21 January 2018

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Validation of dispersion-corrected density functional theory approaches for ionic liquid systems

21 January 2018

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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

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21 January 2018

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Accurate Coulomb-fitting basis sets for H to Rn.

21 January 2018

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Electronic structure calculations on workstation computers: The program system turbomole

21 January 2018

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TRAVIS - a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories

21 January 2018

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Effect of the damping function in dispersion corrected density functional theory.

21 January 2018

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Basis-set convergence in correlated calculations on Ne, N2, and H2O

21 January 2018

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Property-optimized gaussian basis sets for molecular response calculations

21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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Cooperativity in ionic liquids

21 January 2018

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Structural characterization of the 1-butyl-3-methylimidazolium chloride ion pair using ab initio methods.

21 January 2018

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Conformational analysis of 1-butyl-3-methylimidazolium by CCSD(T) level ab initio calculations: effects of neighboring anions

21 January 2018

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Towards a Better Understanding of 'Delocalized Charge' in Ionic Liquid Anions

21 January 2018

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Going full circle: phase-transition thermodynamics of ionic liquids.

21 January 2018

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Theoretical study on cation-anion interaction and vibrational spectra of 1-allyl-3-methylimidazolium-based ionic liquids.

21 January 2018

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Thermochemistry of imidazolium-based ionic liquids: experiment and first-principles calculations.

21 January 2018

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Electronic structure calculations and physicochemical experiments quantify the competitive liquid ion association and probe stabilisation effects for nitrobenzospiropyran in phosphonium-based ionic liquids.

21 January 2018

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S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures.

21 January 2018

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Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO-MP2 theory.

21 January 2018

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Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method

21 January 2018

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Kohn-Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage

21 January 2018

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System-dependent dispersion coefficients for the DFT-D3 treatment of adsorption processes on ionic surfaces.

21 January 2018

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Quantum chemical calculation of vibrational spectra of large molecules?Raman and IR spectra for Buckminsterfullerene

21 January 2018

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A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

21 January 2018

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Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

21 January 2018

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A Review of Ionic Liquids for Green Molecular Lubrication in Nanotechnology

21 January 2018

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Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr

21 January 2018

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Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

21 January 2018

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On the convergence of the (ΔECCSD(T)−ΔEMP2) term for complexes with multiple H-bonds

21 January 2018

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21 January 2018

Identifiers

DOI

10.1039/C2CP24096C

1 reference

6 December 2017

1 reference