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

Thermochromic properties of low-melting ionic uranyl isothiocyanate complexes

(2011) Noboru Aoyagi et al.   CHEMICAL COMMUNICATIONS

Effects of Nucleators on the Thermodynamic Properties of Seasonal Energy Storage Materials Based on Ionic Liquids

(2011) Liguang Bai et al.   ENERGY & FUELS

TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories

(2011) Martin Brehm et al.   Journal of Chemical Information and Modeling

Investigation of unique interactions between cellulose acetate and ionic liquid [EMIM]SCN, and their influences on hollow fiber ultrafiltration membranes

(2011) Ding Yu Xing et al.   JOURNAL OF MEMBRANE SCIENCE

Molecular Dynamics Simulations of Carbon Dioxide and Water at an Ionic Liquid Interface

(2011) Marcos E. Perez-Blanco et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Influence of Ester Functional Groups on the Liquid-Phase Structure and Solvation Properties of Imidazolium-Based Ionic Liquids

(2011) Alfonso S. Pensado et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Low Frequency Vibrational Modes of Room Temperature Ionic Liquids

(2011) S. S. Sarangi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Cation Symmetry on the Morphology and Physicochemical Properties of Imidazolium Ionic Liquids

(2011) Wei Zheng 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

The influence of hydrogen bonding on the physical properties of ionic liquids

(2011) Koichi Fumino et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The influence of polarizability on the dielectric spectrum of the ionic liquid 1-ethyl-3-methylimidazolium triflate

(2011) Christian Schröder et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Importance of Hydrogen Bonds for the Structure of Ionic Liquids: Single-Crystal X-ray Diffraction and Transmission and Attenuated Total Reflection Spectroscopy in the Terahertz Region

(2010) Christian Roth et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Estimating Enthalpies of Vaporization of Imidazolium-Based Ionic Liquids from Far-Infrared Measurements

(2010) Koichi Fumino et al.   CHEMPHYSCHEM

Historical Perspective and Current Outlook for Molecular Dynamics As a Chemical Engineering Tool

(2010) E. J. Maginn et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Dye Sensitized Solar Cells

(2010) Di Wei   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

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

Imidazolium-Based Ionic Liquids: Quantitative Aspects in the Far-Infrared Region

(2010) Thierry Buffeteau 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

Revisited vibrational assignments of imidazolium-based ionic liquids

(2010) Joseph Grondin et al.   JOURNAL OF RAMAN SPECTROSCOPY

On the physical origin of the cation–anion intermediate bond in ionic liquids Part I. Placing a (weak) hydrogen bond between two charges

(2010) Sebastian B. C. Lehmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Review of Ionic Liquids for Green Molecular Lubrication in Nanotechnology

(2010) Manuel Palacio et al.   TRIBOLOGY LETTERS

Spectroscopic Evidence for an Enhanced Anion-Cation Interaction from Hydrogen Bonding in Pure Imidazolium Ionic Liquids

(2009) Alexander Wulf et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

What Far-Infrared Spectra Can Contribute to the Development of Force Fields for Ionic Liquids Used in Molecular Dynamics Simulations

(2009) Thorsten Köddermann et al.   CHEMPHYSCHEM

Combined THz, FIR and Raman Spectroscopy Studies of Imidazolium-Based Ionic Liquids Covering the Frequency Range 2-300 cm−1

(2009) Alexander Wulf et al.   CHEMPHYSCHEM

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

Comment on “New Interpretation of the CH Stretching Vibrations in Imidazolium-Based Ionic Liquids”

(2009) A. Wulf 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

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

(2009) Jochen Schmidt 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

Morphology and intermolecular dynamics of 1-alkyl-3-methylimidazolium bis{(trifluoromethane)sulfonyl}amide ionic liquids: structural and dynamic evidence of nanoscale segregation

(2009) Olga Russina et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The potential role of hydrogen bonding in aprotic and protic ionic liquids

(2009) Koichi Fumino et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ionic Liquids as Lubricants of Titanium–Steel Contact. Part 2: Friction, Wear and Surface Interactions at High Temperature

(2009) A. E. Jiménez et al.   TRIBOLOGY LETTERS

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

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

Strong, Localized, and Directional Hydrogen Bonds Fluidize Ionic Liquids

(2008) Koichi Fumino et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Cation–Anion Interaction in Ionic Liquids Probed by Far-Infrared Spectroscopy

(2008) Koichi Fumino et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Determining the Accuracy of Classical Force Fields for Ionic Liquids: Atomistic Simulation of the Thermodynamic and Transport Properties of 1-Ethyl-3-methylimidazolium Ethylsulfate ([emim][EtSO4]) and Its Mixtures with Water

(2008) Manish S. Kelkar et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Introducing phase transitions to quantum chemistry: From Trouton’s rule to first principles vaporization entropies

(2008) Christian Spickermann 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

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

Structural Change of 1-Butyl-3-methylimidazolium Tetrafluoroborate + Water Mixtures Studied by Infrared Vibrational Spectroscopy

(2008) Yoonnam Jeon et al.   JOURNAL OF PHYSICAL CHEMISTRY B