Comparing reduced partial charge models with polarizable simulations of ionic liquids

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

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

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

Simulating polarizable molecular ionic liquids with Drude oscillators

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

Using fit functions in computational dielectric spectroscopy

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

Structure and Dynamics of 1-Ethyl-3-methylimidazolium Acetate via Molecular Dynamics and Neutron Diffraction

(2010) D. T. Bowron et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I

(2010) Tianying Yan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the Dynamics of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models II

(2010) Tianying Yan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An Improved Four-Site Ionic Liquid Model

(2010) Durba Roy 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

Influence of Polarization on Structural, Thermodynamic, and Dynamic Properties of Ionic Liquids Obtained from Molecular Dynamics Simulations

(2010) Dmitry Bedrov 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

Solid and liquid charge-transfer complex formation between 1-methylnaphthalene and 1-alkyl-cyanopyridinium bis{(trifluoromethyl)sulfonyl}imide ionic liquids

(2010) Christopher Hardacre et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the dielectric conductivity of molecular ionic liquids

(2009) Christian Schröder et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic continuum model for molecular dynamics simulations

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

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks 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

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

(2009) Oleg Borodin   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Cation Symmetry and Alkyl Chain Length on the Structure and Intermolecular Dynamics of 1,3-Dialkylimidazolium Bis(trifluoromethanesulfonyl)amide Ionic Liquids

(2009) Dong Xiao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The construction of a reliable potential for GeO2 from first principles

(2009) D. Marrocchelli et al.   MOLECULAR PHYSICS

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

On the collective network of ionic liquid/water mixtures. II. Decomposition and interpretation of dielectric spectra

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

The influence of electrostatic forces on the structure and dynamics of molecular ionic liquids

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

On the computation and contribution of conductivity in molecular ionic liquids

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

Computational Studies of Structures and Dynamics of 1,3-Dimethylimidazolim Salt Liquids and their Interfaces Using Polarizable Potential Models†

(2008) Tsun-Mei Chang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Understanding the Dielectric Properties of Liquid Amides from a Polarizable Force Field

(2008) Edward Harder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Simulation of the Energetic Room-Temperature Ionic Liquid, 1-Hydroxyethyl-4-amino-1,2,4-triazolium Nitrate (HEATN)

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

A Multiscale Coarse-Graining Study of the Liquid/Vacuum Interface of Room-Temperature Ionic Liquids with Alkyl Substituents of Different Lengths

(2008) Wei Jiang et al.   Journal of Physical Chemistry C

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

(2007) B. Lokegowda Bhargava et al.   CHEMPHYSCHEM