Revisiting imidazolium based ionic liquids: Effect of the conformation bias of the [NTf2] anion studied by molecular dynamics simulations

Communication: Stiff and soft nano-environments and the “Octopus Effect” are the crux of ionic liquid structural and dynamical heterogeneity

(2017) Ryan P. Daly et al.   JOURNAL OF CHEMICAL PHYSICS

A simple guiding principle for the temperature dependence of the solubility of light gases in imidazolium-based ionic liquids derived from molecular simulations

(2017) Daniela Kerlé et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Influence of the alkyl side-chain length on the ultrafast vibrational dynamics of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)amide (CnmimNTf2) ionic liquids

(2017) Mehdi Mohammad Kazemi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dispersion and Hydrogen Bonding Rule: Why the Vaporization Enthalpies of Aprotic Ionic Liquids Are Significantly Larger than those of Protic Ionic liquids

(2016) Dzmitry H. Zaitsau et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

(2016) Gerardo Andrés Cisneros et al.   CHEMICAL REVIEWS

Atomistic water models: Aqueous thermodynamic properties from ambient to supercritical conditions

(2016) I. Shvab et al.   FLUID PHASE EQUILIBRIA

Modelling Water: A Lifetime Enigma

(2015) John F. Ouyang et al.   CHIMIA

Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method

(2015) Yong Zhang et al.   Journal of Chemical Theory and Computation

Volatile Times for the Very First Ionic Liquid: Understanding the Vapor Pressures and Enthalpies of Vaporization of Ethylammonium Nitrate

(2014) Vladimir N. Emel'yanenko et al.   CHEMISTRY-A EUROPEAN JOURNAL

Predicting enthalpies of vaporization of aprotic ionic liquids with COSMO-RS

(2014) Bernd Schröder et al.   FLUID PHASE EQUILIBRIA

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Making Sense of Enthalpy of Vaporization Trends for Ionic Liquids: New Experimental and Simulation Data Show a Simple Linear Relationship and Help Reconcile Previous Data

(2013) Sergey P. Verevkin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Determination of volatility of ionic liquids at the nanoscale by means of ultra-fast scanning calorimetry

(2013) Mathias Ahrenberg et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An elegant access to formation and vaporization enthalpies of ionic liquids by indirect DSC experiment and “in silico” calculations

(2012) Sergey P. Verevkin et al.   CHEMICAL COMMUNICATIONS

Structure-Property Relationships in Ionic Liquids: A Study of the Anion Dependence in Vaporization Enthalpies of Imidazolium-Based Ionic Liquids

(2012) Dzmitry H. Zaitsau et al.   CHEMPHYSCHEM

Density maximum and polarizable models of water

(2012) Péter T. Kiss et al.   JOURNAL OF CHEMICAL PHYSICS

CL&P: A generic and systematic force field for ionic liquids modeling

(2012) José N. Canongia Lopes et al.   THEORETICAL CHEMISTRY ACCOUNTS

Express thermo-gravimetric method for the vaporization enthalpies appraisal for very low volatile molecular and ionic compounds

(2012) Sergey P. Verevkin et al.   THERMOCHIMICA ACTA

Analysis of evaporation and thermal decomposition of ionic liquids by thermogravimetrical analysis at ambient pressure and high vacuum

(2011) Florian Heym et al.   GREEN CHEMISTRY

High-Accuracy Vapor Pressure Data of the Extended [CnC1im][Ntf2] Ionic Liquid Series: Trend Changes and Structural Shifts

(2011) Marisa A. A. Rocha et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A New Method for the Determination of Vaporization Enthalpies of Ionic Liquids at Low Temperatures

(2011) Sergey P. Verevkin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2010) Koichi Fumino et al.   CHEMPHYSCHEM

Molecular Force Field for Ionic Liquids V: Hydroxyethylimidazolium, Dimethoxy-2- Methylimidazolium, and Fluoroalkylimidazolium Cations and Bis(Fluorosulfonyl)Amide, Perfluoroalkanesulfonylamide, and Fluoroalkylfluorophosphate Anions

(2010) Karina Shimizu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Temperature Dependence of the Solubility of Carbon Dioxide in Imidazolium-Based Ionic Liquids

(2009) Daniela Kerlé et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Strong, Localized, and Directional Hydrogen Bonds Fluidize Ionic Liquids

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

Ionic Liquids: Dissecting the Enthalpies of Vaporization

(2008) Thorsten Köddermann et al.   CHEMPHYSCHEM

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Isothermogravimetric Determination of the Enthalpies of Vaporization of 1-Alkyl-3-methylimidazolium Ionic Liquids

(2008) Huimin Luo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Tale of Two Ions:  The Conformational Landscapes of Bis(trifluoromethanesulfonyl)amide andN,N-Dialkylpyrrolidinium

(2008) José N. Canongia Lopes et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Potential Energy Landscape of Bis(fluorosulfonyl)amide

(2008) José N. Canongia Lopes et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Force Field for Ionic Liquids IV:  Trialkylimidazolium and Alkoxycarbonyl-Imidazolium Cations; Alkylsulfonate and Alkylsulfate Anions

(2008) José N. Canongia Lopes et al.   JOURNAL OF PHYSICAL CHEMISTRY B