Force fields for studying the structure and dynamics of ionic liquids: a critical review of recent developments (Q37985672)

26 August 2017

title

Force fields for studying the structure and dynamics of ionic liquids: a critical review of recent developments (English)

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26 August 2017

Christian Holm

5

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author name string

Florian Dommert

1

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26 August 2017

Katharina Wendler

2

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26 August 2017

Robert Berger

3

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26 August 2017

Luigi Delle Site

4

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26 August 2017

language of work or name

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17 February 2012

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26 August 2017

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26 August 2017

volume

13

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26 August 2017

issue

7

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26 August 2017

page(s)

1625-1637

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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

26 August 2017

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Locality and Fluctuations: Trends in Imidazolium-Based Ionic Liquids and Beyond

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Computing the (1)H NMR spectrum of a bulk ionic liquid from snapshots of car-parrinello molecular dynamics simulations

21 January 2018

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Characterising the Electronic Structure of Ionic Liquids: An Examination of the 1-Butyl-3-Methylimidazolium Chloride Ion Pair

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

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Influence of the interaction between hydrogen sulfide and ionic liquids on solubility: experimental and theoretical investigation

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Structure and conformation properties of 1-alkyl-3-methylimidazolium halide ionic liquids: a density-functional theory study

21 January 2018

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Cooperativity in ionic liquids

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Study of 1,3-dimethylimidazolium chloride with electronic structure methods and force field approaches

21 January 2018

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

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Ab initio molecular dynamics of liquid 1,3-dimethylimidazolium chloride.

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

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Generalized Gradient Approximation Made Simple

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Density-functional exchange-energy approximation with correct asymptotic behavior

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Accurate description of van der Waals complexes by density functional theory including empirical corrections

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

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

21 January 2018

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What keeps ionic liquids in flow?

21 January 2018

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Density-functional approximation for the correlation energy of the inhomogeneous electron gas

21 January 2018

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Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory

21 January 2018

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

21 January 2018

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Thermodynamic properties of ionic liquids-a cluster approach

21 January 2018

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Ab initio molecular dynamics simulation of a room temperature ionic liquid

21 January 2018

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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.

21 January 2018

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Electrostatic properties of liquid 1,3-dimethylimidazolium chloride: role of local polarization and effect of the bulk

21 January 2018

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Ab initio molecular dynamics simulation of ionic liquids

21 January 2018

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Unexpected hydrogen bond dynamics in imidazolium-based ionic liquids

21 January 2018

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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

21 January 2018

1 reference

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Depolarization of water in protic ionic liquids

21 January 2018

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Ionic liquids from Car-Parrinello simulations. 2. Structural diffusion leading to large anions in chloraluminate ionic liquids

21 January 2018

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Thermodynamic, structural and transport properties of tetramethyl ammonium fluoride: first principles molecular dynamics simulations of an unusual ionic liquid

21 January 2018

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Structure and dynamics of the protic ionic liquid monomethylammonium nitrate ([CH3NH3][NO3]) from ab initio molecular dynamics simulations

21 January 2018

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Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

21 January 2018

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Atomic charges derived from electrostatic potentials: A detailed study

21 January 2018

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Insights into current limitations of density functional theory.

21 January 2018

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Towards a molecular understanding of cation-anion interactions--probing the electronic structure of imidazolium ionic liquids by NMR spectroscopy, X-ray photoelectron spectroscopy and theoretical calculations.

21 January 2018

1 reference

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Improved grid-based algorithm for Bader charge allocation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

A grid-based Bader analysis algorithm without lattice bias

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

On the components of the dielectric constants of ionic liquids: ionic polarization?

21 January 2018

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https://api.crossref.org/works/10.1002/CPHC.201100997

All-atom empirical potential for molecular modeling and dynamics studies of proteins

21 January 2018

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https://api.crossref.org/works/10.1002/CPHC.201100997

Distributed multipole analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

Electronic continuum model for molecular dynamics simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

Effect of anions on static orientational correlations, hydrogen bonds, and dynamics in ionic liquids: a simulational study

21 January 2018

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Development of complex classical force fields through force matching to ab initio data: application to a room-temperature ionic liquid

21 January 2018

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Application of static charge transfer within an ionic-liquid force field and its effect on structure and dynamics

21 January 2018

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Refined potential model for atomistic simulations of ionic liquid [bmim][PF6].

21 January 2018

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Shear viscosity of the ionic liquid 1-n-butyl 3-methylimidazolium hexafluorophosphate [bmim][pf6] computed by reverse nonequilibrium molecular dynamics

21 January 2018

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Are there stable ion-pairs in room-temperature ionic liquids? Molecular dynamics simulations of 1-n-butyl-3-methylimidazolium hexafluorophosphate

21 January 2018

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https://api.crossref.org/works/10.1002/CPHC.201100997

Molecular dynamic simulations of ionic liquids: a reliable description of structure, thermodynamics and dynamics

21 January 2018

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https://api.crossref.org/works/10.1002/CPHC.201100997

Structure of ionic liquids of 1-alkyl-3-methylimidazolium cations: a systematic computer simulation study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

Single particle dynamics in ionic liquids of 1-alkyl-3-methylimidazolium cations

21 January 2018

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https://api.crossref.org/works/10.1002/CPHC.201100997

A novel united-atom force field for imidazolium-based ionic liquids

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

Multiscale coarse-graining of ionic liquids

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

Effective force coarse-graining

21 January 2018

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https://api.crossref.org/works/10.1002/CPHC.201100997

Modelling room temperature ionic liquids.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

Nanostructural organization in ionic liquids.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

Polarizable force field development and molecular dynamics simulations of ionic liquids.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

Simulating polarizable molecular ionic liquids with Drude oscillators

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

Accounting for polarization in molecular simulation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

Electronic structure calculations on workstation computers: The program system turbomole

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

A graphics program for the analysis and display of molecular dynamics trajectories

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

A Theoretical Investigation of the Interactions between Water Molecules and Ionic Liquids

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

The GROMOS Biomolecular Simulation Program Package

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

Molecular electrostatic properties of ions in an ionic liquid

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

TBP at the Water−Oil Interface: The Effect of TBP Concentration and Water Acidity Investigated by Molecular Dynamics Simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

Highly efficient and reversible SO2 capture by tunable azole-based ionic liquids through multiple-site chemical absorption

21 January 2018

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Ionic liquids studied across different scales: A computational perspective

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Density functional study of ion hydration for the alkali metal ions (Li , Na , K ) and the halide ions (F-, Br-, Cl-)

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Lone pair versus bonding pair electrons: the mechanism of electronic polarization of water in the presence of positive ions

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

The gaseous enthalpy of formation of the ionic liquid 1-butyl-3-methylimidazolium dicyanamide from combustion calorimetry, vapor pressure measurements, and ab initio calculations

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Choline saccharinate and choline acesulfamate: ionic liquids with low toxicities

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Ion-Pair Binding Energies of Ionic Liquids: Can DFT Compete with Ab Initio-Based Methods?

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Magnitude and directionality of interaction in ion pairs of ionic liquids: relationship with ionic conductivity

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Local and semilocal density functional computations for crystals of 1-alkyl-3-methyl-imidazolium salts

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Intermolecular Forces in an Ionic Liquid ([Mmim][Cl]) versus Those in a Typical Salt (NaCl)

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https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

New Insights into the Relationship between Ion-Pair Binding Energy and Thermodynamic and Transport Properties of Ionic Liquids

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Describing weak interactions of biomolecules with dispersion-corrected density functional theory

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Effect of dispersion on the structure and dynamics of the ionic liquid 1-ethyl-3-methylimidazolium thiocyanate

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Towards multiscale modeling of ionic liquids: From electronic structure to bulk properties

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https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Performance of quantum chemically derived charges and persistence of ion cages in ionic liquids. A molecular dynamics simulations study of 1-n-butyl-3-methylimidazolium bromide

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https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Amino acid-based ionic liquids: using XPS to probe the electronic environment via binding energies

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https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

X-ray photoelectron spectroscopy of pyrrolidinium-based ionic liquids: cation-anion interactions and a comparison to imidazolium-based analogues

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

DREIDING: a generic force field for molecular simulations

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https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Molecular Dynamics Study of the Ionic Liquid 1-n-Butyl-3-methylimidazolium Hexafluorophosphate

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Molecular force field for ionic liquids III: imidazolium, pyridinium, and phosphonium cations; chloride, bromide, and dicyanamide anions.

1 reference

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7 January 2021

A comparative study of two classical force fields on statics and dynamics of [EMIM][BF4] investigated via molecular dynamics simulations

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Aqueous interfaces with hydrophobic room-temperature ionic liquids: a molecular dynamics study

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Structural correlations and charge ordering in a room-temperature ionic liquid

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Polarizability versus mobility: atomistic force field for ionic liquids

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

A new force field model for the simulation of transport properties of imidazolium-based ionic liquids

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

A new force field model of 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid and acetonitrile mixtures

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Thermodynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate from Monte Carlo simulations

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Parametrization of 1-butyl-3-methylimidazolium hexafluorophosphate/nitrate ionic liquid for the GROMOS force field

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Parametrization of aliphatic CHn united atoms of GROMOS96 force field

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Improved Classical United-Atom Force Field for Imidazolium-Based Ionic Liquids: Tetrafluoroborate, Hexafluorophosphate, Methylsulfate, Trifluoromethylsulfonate, Acetate, Trifluoroacetate, and Bis(trifluoromethylsulfonyl)amide

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Transferable Coarse-Grained Models for Ionic Liquids

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Nanoscale organization in room temperature ionic liquids: a coarse grained molecular dynamics simulation study

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Tail aggregation and domain diffusion in ionic liquids

1 reference

https://api.crossref.org/works/10.1002/CPHC.201100997

7 January 2021

Identifiers

DOI

10.1002/CPHC.201100997

1 reference

26 August 2017

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