I am interested in photochemical processes occurring in the atmosphere. Many pollutants from anthropogenic and industrial sources are emitted to the atmosphere, affecting the equilibrium of its constituents and damaging our environment. It is therefore of great significance to fully understand the photochemical reactions following irradiation of important components. Our focus in the recent years is mainly on the photochemistry of carbonyl containing groups, such as pentanal, pinonic acid and cyclohexanone. Cluster effects (i.e. a cluster of five pentanal molecules) have been studied as well, to our knowledge for the first time.
The theoretical approach in these studies is applying molecular dynamics simulations using a semiempirical potential for the excited state, enabling long-time simulations as well as the study of large molecules and even clusters. These simulations provide us with the reaction pathways, their yields, mechanisms and timescales after photochemical excitation of the molecule (and clusters) under study.