Top Curr Chem. 2010;290:213-62. doi: 10.1007/128_2008_36.
Topics in current chemistry
Barbara Kirchner
PMID: 21107799 DOI: 10.1007/128_2008_36
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.