Ionic liquids from theoretical investigations.
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.
Wilhelm-Ostwald Institute for Physical and Theoretical Chemistry, University of Leipzig, Linnéstr. 2, D-04103, Leipzig, Germany, bkirchner@uni-leipzig.de.
Barbara
B
Kirchner
D052578:Ionic Liquids / Q000737:chemistry; D056004:Molecular Dynamics Simulation
D052578:Ionic Liquids