Self-interaction error in DFT-based modelling of ionic liquids

Adsorption Behavior of the 1,3-Dimethylimidazolium Thiocyanate and Tetracyanoborate Ionic Liquids at Anatase (101) Surface

(2015) Henry Weber et al.   Journal of Physical Chemistry C

Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields

(2015) Mathieu Salanne   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of dielectric constant on estimation of properties of ionic liquids: an analysis of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide

(2015) Lourdes del Olmo et al.   RSC Advances

Ionic Liquids at Electrified Interfaces

(2014) Maxim V. Fedorov et al.   CHEMICAL REVIEWS

Self-interaction corrections in density functional theory

(2014) Takao Tsuneda et al.   JOURNAL OF CHEMICAL PHYSICS

Alkyl substituent effect on density, viscosity and chemical behavior of 1-alkyl-3-methylimidazolium chloride

(2014) Lourdes del Olmo et al.   JOURNAL OF MOLECULAR MODELING

Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid

(2014) Lourdes del Olmo et al.   JOURNAL OF MOLECULAR MODELING

Quantitative Prediction of Physical Properties of Imidazolium Based Room Temperature Ionic Liquids through Determination of Condensed Phase Site Charges: A Refined Force Field

(2014) Anirban Mondal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the origin of ionicity in ionic liquids. Ion pairing versus charge transfer

(2014) Oldamur Hollóczki et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Elucidating Interactions Between Ionic Liquids and Polycyclic Aromatic Hydrocarbons by Quantum Chemical Calculations

(2013) Durgesh Wagle et al.   Journal of Physical Chemistry C

Assessment of Kohn–Sham density functional theory and Møller–Plesset perturbation theory for ionic liquids

(2013) Stefan Zahn et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Relationship between stabilization energy and thermophysical properties of different imidazolium ionic liquids: DFT studies

(2013) Madhulata Shukla et al.   Computational and Theoretical Chemistry

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

(2012) Florian Dommert et al.   CHEMPHYSCHEM

Effect of the molecular structure in the prediction of thermodynamic properties for 1-butyl-3-methylimidazolium chloride ionic liquid

(2012) Lourdes del Olmo et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Range-Separated Exchange Functionals with Slater-Type Functions

(2012) Michael Seth et al.   Journal of Chemical Theory and Computation

Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra

(2012) Katharina Wendler et al.   Journal of Chemical Theory and Computation

Influence of cation chemical composition and structure on the double layer capacitance for Bi(111)|room temperature ionic liquid interface

(2012) Liis Siinor et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Hydrogen Bonding in 1-Butyl- and 1-Ethyl-3-methylimidazolium Chloride Ionic Liquids

(2012) Ioannis Skarmoutsos et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids

(2012) Yong Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electrochemical Stability of Imidazolium Based Ionic Liquids Containing Cyano Groups in the Anion: A Cyclic Voltammetry, XPS and DFT Study

(2012) Daniel Weingarth et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

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

(2012) Stefan Grimme et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparing reduced partial charge models with polarizable simulations of ionic liquids

(2012) Christian Schröder   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessment of atomic partial charge schemes for polarisation and charge transfer effects in ionic liquids

(2012) Jason Rigby et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Refining classical force fields for ionic liquids: theory and application to [MMIM][Cl]

(2012) Florian Dommert et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

(2011) Shyue Ping Ong et al.   CHEMISTRY OF MATERIALS

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

Understanding Structures and Hydrogen Bonds of Ionic Liquids at the Electronic Level

(2011) Kun Dong et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Physisorption of Hydrophobic and Hydrophilic 1-Alkyl-3-methylimidazolium Ionic Liquids on the Graphenes

(2011) Mohammad Hadi Ghatee et al.   Journal of Physical Chemistry C

DFT Study of 1,3-Dimethylimidazolium Tetrafluoroborate on Al and Cu(111) Surfaces

(2011) T. P. C. Klaver et al.   Journal of Physical Chemistry C

Dry Excess Electrons in Room-Temperature Ionic Liquids

(2011) Claudio J. Margulis 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

Towards large-scale, fully ab initio calculations of ionic liquids

(2011) Ekaterina I. Izgorodina   PHYSICAL CHEMISTRY 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

An insight into microscopic properties of aprotic ionic liquids: A DFT study

(2010) Ali Heidar Pakiari et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Structure of 1-Butylpyridinium Tetrafluoroborate Ionic Liquid: Quantum Chemistry and Molecular Dynamic Simulation Studies†

(2010) Hui Sun et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

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