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

Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-methylimidazolium Thiocyanate

(2012) Alfonso S. Pensado et al.   CHEMPHYSCHEM

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

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

Large-scale ab initio calculations of archetypical ionic liquids

(2011) Ekaterina I. Izgorodina et al.   CHEMICAL COMMUNICATIONS

Ab initio simulations of thermal decomposition and of electron transfer reactions in room temperature ionic liquids

(2011) Pietro Ballone et al.   FARADAY DISCUSSIONS

Ionic liquids studied across different scales: A computational perspective

(2011) Katharina Wendler et al.   FARADAY DISCUSSIONS

From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems

(2011) Mathieu Salanne et al.   FARADAY DISCUSSIONS

Calculating dispersion interactions using maximally localized Wannier functions

(2011) Lampros Andrinopoulos et al.   JOURNAL OF CHEMICAL PHYSICS

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

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

(2011) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Hydrogen Evolution from Formic Acid in an Ionic Liquid Solvent: A Mechanistic Study by ab Initio Molecular Dynamics

(2011) B. L. Bhargava et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2011) Ekaterina I. Izgorodina   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initio molecular dynamics simulations of a binary system of ionic liquids

(2011) Marc Brüssel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Depolarization of water in protic ionic liquids

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

Task-Specific Ionic Liquids

(2010) Ralf Giernoth   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Frontiers in electronic structure theory

(2010) C. David Sherrill   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Local response dispersion method. II. Generalized multicenter interactions

(2010) Takeshi Sato 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

Efficient Diffuse Basis Sets for Density Functional Theory

(2010) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

(2010) Manuel Guidon et al.   Journal of Chemical Theory and Computation

Dependence of the Conformational Isomerism in 1-n-Butyl-3-methylimidazolium Ionic Liquids on the Nature of the Halide Anion

(2010) Yasuhiro Umebayashi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Diversity Observed in the Nanostructure of Protic Ionic Liquids

(2010) Tamar L. Greaves 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

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

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Comparison of two efficient approximate Hartee–Fock approaches

(2009) Simone Kossmann et al.   CHEMICAL PHYSICS LETTERS

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

(2009) Takeshi Sato et al.   JOURNAL OF CHEMICAL PHYSICS

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

Excess Electron Solvation in an Imidazolium-Based Room-Temperature Ionic Liquid Revealed by Ab Initio Molecular Dynamics Simulations

(2009) Zhiping Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids

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

Accurate Methods for Large Molecular Systems†

(2009) Mark S. Gordon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dispersion interactions in density-functional theory

(2009) Erin R. Johnson et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Molecular simulation of ionic liquids: current status and future opportunities

(2009) E J Maginn   JOURNAL OF PHYSICS-CONDENSED MATTER

Ionic-liquid materials for the electrochemical challenges of the future

(2009) Michel Armand et al.   NATURE MATERIALS

Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost

(2008) Tobias Schwabe et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

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

Ab initio studies on [bmim][PF6]-CO2 mixture and CO2 clusters

(2008) B. L. Bhargava et al.   BULLETIN OF MATERIALS SCIENCE

Modelling room temperature ionic liquids

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

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers

(2008) Gino A. DiLabio   CHEMICAL PHYSICS LETTERS

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

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†

(2008) Amir Karton 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

Ab Initio Molecular Dynamics Simulation of a 1-Ethyl-3-methylimidazolium Fluoride−Hydrogen Fluoride Mixture

(2008) B. L. Bhargava et al.   JOURNAL OF PHYSICAL CHEMISTRY B

First Principles Molecular Dynamics Simulation of a Task-Specific Ionic Liquid Based on Silver−Olefin Complex: Atomistic Insights into a Separation Process

(2008) De-en Jiang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Conformational Analysis of 1-Butyl-3-methylimidazolium by CCSD(T) Level Ab Initio Calculations: Effects of Neighboring Anions

(2008) Seiji Tsuzuki et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Smallest Amphiphiles:  Nanostructure in Protic Room-Temperature Ionic Liquids with Short Alkyl Groups

(2008) Rob Atkin 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

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

(2008) Bernd Doser et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

What keeps ionic liquids in flow?

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

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Applications of ionic liquids in the chemical industry

(2007) Natalia V. Plechkova et al.   CHEMICAL SOCIETY REVIEWS

Cation−Cation π−π Stacking in Small Ionic Clusters of 1,2,4-Triazolium

(2007) Hui Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY