Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments

Ionic liquids studied across different scales: A computational perspective

(2011) Katharina Wendler et al.   FARADAY DISCUSSIONS

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

(2011) Jorge Kohanoff et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Katharina Wendler et al.   Journal of Chemical Theory and Computation

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

(2011) Xiujuan Zhong et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Highly Efficient and Reversible SO2Capture by Tunable Azole-Based Ionic Liquids through Multiple-Site Chemical Absorption

(2011) Congmin Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2011) Vitaly V. Chaban et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polarizability versus mobility: atomistic force field for ionic liquids

(2011) Vitaly Chaban   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Vitaly V. Chaban et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Bitu Birru Hurisso et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Depolarization of water in protic ionic liquids

(2011) Stefan Zahn et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Shuang Men et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2010) Till Cremer et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

(2010) Stefan Zahn et al.   JOURNAL OF CHEMICAL PHYSICS

Simulating polarizable molecular ionic liquids with Drude oscillators

(2010) Christian Schröder et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) Zhiping Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Thermodynamic, Structural and Transport Properties of Tetramethyl Ammonium Fluoride: First Principles Molecular Dynamics Simulations of an Unusual Ionic Liquid

(2010) Bhabani S. Mallik et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride

(2010) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2010) Miriam Kohagen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ionic Liquid Structures from Large Density Functional Theory Calculations Using Mindless Configurations

(2010) Knut Angenendt et al.   Journal of Physical Chemistry C

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

(2010) Uditha L. Bernard et al.   Journal of Physical Chemistry C

Electronic continuum model for molecular dynamics simulations

(2009) I. V. Leontyev et al.   JOURNAL OF CHEMICAL PHYSICS

Transferable Coarse-Grained Models for Ionic Liquids

(2009) Yanting Wang et al.   Journal of Chemical Theory and Computation

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

(2009) Somisetti V. Sambasivarao et al.   Journal of Chemical Theory and Computation

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

(2009) Florian Dommert et al.   JOURNAL OF MOLECULAR LIQUIDS

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

(2009) Ekaterina I. Izgorodina et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids

(2009) Jens Thar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

(2009) Oleg Borodin   JOURNAL OF PHYSICAL CHEMISTRY B

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Are There Stable Ion-Pairs in Room-Temperature Ionic Liquids? Molecular Dynamics Simulations of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate

(2009) Wei Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2009) Ekaterina I. Izgorodina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effective force coarse-graining

(2009) Yanting Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2009) C. Krekeler et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2008) Stefan Zahn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Modelling room temperature ionic liquids

(2008) B. L. Bhargava et al.   CHEMICAL COMMUNICATIONS

Application of Static Charge Transfer within an Ionic-Liquid Force Field and Its Effect on Structure and Dynamics

(2008) Tristan G. A. Youngs et al.   CHEMPHYSCHEM

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

(2008) Christian Krekeler et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Christian Krekeler et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Florian Dommert et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) C. Spickermann et al.   JOURNAL OF CHEMICAL PHYSICS

Validation of Dispersion-Corrected Density Functional Theory Approaches for Ionic Liquid Systems

(2008) Stefan Zahn et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Shear Viscosity of the Ionic Liquid 1-n-Butyl 3-Methylimidazolium Hexafluorophosphate [bmim][PF6] Computed by Reverse Nonequilibrium Molecular Dynamics

(2008) Wei Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Anions on Static Orientational Correlations, Hydrogen Bonds, and Dynamics in Ionic Liquids:  A Simulational Study

(2008) Baofu Qiao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Polarizabilities of individual molecules and ions in liquids from first principles

(2008) M Salanne et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Thermodynamic properties of ionic liquids—a cluster approach

(2008) Ralf Ludwig   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2008) I-Chun Lin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

What keeps ionic liquids in flow?

(2008) S. Zahn et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE

Structural Correlations and Charge Ordering in a Room-Temperature Ionic Liquid

(2007) B. Lokegowda Bhargava et al.   CHEMPHYSCHEM