Ab initio simulations of thermal decomposition and of electron transfer reactions in room temperature ionic liquids

Abstract

Selected aspects of the ab initio modelling of room temperature ionic liquids are discussed in our contribution, focusing on thermal decomposition reactions, and on the determination of the electrochemical stability window of these compounds. In both cases, we emphasise the role of ab initio simulation methods, able to deal simultaneously with the ionic and electronic side of the systems and phenomena under investigation.