Comparing induced point-dipoles and Drude oscillators

Transport and dielectric properties of water and the influence of coarse-graining: Comparing BMW, SPC/E, and TIP3P models

(2014) Daniel Braun et al.   JOURNAL OF CHEMICAL PHYSICS

Pair dynamics and the intermolecular nuclear Overhauser effect (NOE) in liquids analysed by simulation and model theories: Application to an ionic liquid

(2014) Sonja Gabl et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizability effects on the structure and dynamics of ionic liquids

(2014) Ary de Oliveira Cavalcante et al.   JOURNAL OF CHEMICAL PHYSICS

From Short-Range to Long-Range Intermolecular NOEs in Ionic Liquids: Frequency Does Matter

(2013) Sonja Gabl et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

(2013) Thomas Taylor 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

Hydrated Ionic Liquids with and without Solute: The Influence of Water Content and Protein Solutes

(2012) Michael Haberler et al.   Journal of Chemical Theory and Computation

Comparing reduced partial charge models with polarizable simulations of ionic liquids

(2012) Christian Schröder   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

MDAnalysis: A toolkit for the analysis of molecular dynamics simulations

(2011) Naveen Michaud-Agrawal et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Simulating polarizable molecular ionic liquids with Drude oscillators

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

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

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

Relaxation of Voronoi shells in hydrated molecular ionic liquids

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

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

(2009) Oleg Borodin   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications

(2009) Pedro E. M. Lopes et al.   THEORETICAL CHEMISTRY ACCOUNTS

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