Ab Initio Calculations of Hydrocarbon Thermochemistry and Reaction Kinetics

In the framework of the SFB 551 "Carbon from the Gas Phase: Elementary Reactions, Structures, Materials" several areas of carbon related chemistry have been studied with help of computational tools. They include the exploration
of different ways of building PAHs, the attempt to check the limits of quantum chemistry methods in hydrocarbon chemistry using explicitly-correlated methods and the calculation of accurate reaction rates.