Ionic Liquids

Volume 290 of the series Topics in Current Chemistry pp 213-262


Ionic Liquids from Theoretical Investigations

  • Barbara KirchnerAffiliated withWilhelm-Ostwald Institute for Physical and Theoretical Chemistry, University of Leipzig Email author 

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Theoretical investigations of ionic liquids are reviewed. Three main cate-gories are discussed, i.e., static quantum chemical calculations (electronic structure methods), traditional molecular dynamics simulations and first-principles molecular dynamics simulations. Simple models are reviewed in brief.


All-atom Basis sets Continuum models Coulombic interaction Dispersion Dispersion effects Downscaling of charges Electronic structure methods Fully-flexible Polarizable models Reduced charges Simulation time Structure Transferability United atom