Additive polarizabilities in ionic liquids

Comparing induced point-dipoles and Drude oscillators

(2015) Michael Schmollngruber et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields

(2015) Mathieu Salanne   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Distributed Polarizability Models for Imidazolium-Based Ionic Liquids

(2014) Claude Millot et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Automated Force Field Parameterization for Nonpolarizable and Polarizable Atomic Models Based on Ab Initio Target Data

(2013) Lei Huang et al.   Journal of Chemical Theory and Computation

Polarisabilities of alkylimidazolium ionic liquids

(2013) Katharina Bica et al.   PHYSICAL CHEMISTRY 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

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

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

Ions in solutions: Determining their polarizabilities from first-principles

(2011) John J. Molina et al.   JOURNAL OF CHEMICAL PHYSICS

Collective translational motions and cage relaxations in molecular ionic liquids

(2011) Christian Schröder   JOURNAL OF CHEMICAL PHYSICS

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field

(2010) Haibo Yu et al.   Journal of Chemical Theory and Computation

Electronic continuum model for molecular dynamics simulations

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

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

(2009) Oleg Borodin   JOURNAL OF PHYSICAL CHEMISTRY B

The construction of a reliable potential for GeO2 from first principles

(2009) D. Marrocchelli et al.   MOLECULAR PHYSICS

On the components of the dielectric constants of ionic liquids: ionic polarization?

(2009) Ekaterina I. Izgorodina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS