The effect of Thole functions on the simulation of ionic liquids with point induced dipoles at various densities

Polarisabilities of alkylimidazolium ionic liquids

(2013) Katharina Bica et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computational studies of ionic liquids: Size does matter and time too

(2012) Sonja Gabl et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulation studies of the influence of imidazolium structure on the properties of imidazolium/azide ionic liquids

(2012) Justin B. Hooper et al.   JOURNAL OF CHEMICAL PHYSICS

Thole Model for Ionic Liquid Polarizability

(2012) Yixuan Gu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comparing reduced partial charge models with polarizable simulations of ionic liquids

(2012) Christian Schröder   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A molecular dynamics investigation of the structural and dynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide

(2011) Hongjun Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Collective translational motions and cage relaxations in molecular ionic liquids

(2011) Christian Schröder   JOURNAL OF CHEMICAL PHYSICS

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

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

(2011) Marc Brüssel 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

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

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

Molecular Dynamics Simulation and Pulsed-Field Gradient NMR Studies of Bis(fluorosulfonyl)imide (FSI) and Bis[(trifluoromethyl)sulfonyl]imide (TFSI)-Based Ionic Liquids

(2010) Oleg Borodin 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

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

On the collective network of ionic liquid/water mixtures. III. Structural analysis of ionic liquids on the basis of Voronoi decomposition

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

Relaxation of Voronoi shells in hydrated molecular ionic liquids

(2009) G. Neumayr et al.   JOURNAL OF CHEMICAL PHYSICS

On the dielectric conductivity of molecular ionic liquids

(2009) Christian Schröder 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

Molecular simulation of ionic liquids: current status and future opportunities

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

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

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

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

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