In my group we use computational methods, for example time-dependent density functional theory, to study what happens in inorganic nanostructures and conjugated polymers after excitation by light. We try to understand excited-state processes such as photocatalysis and photoluminescence and aim to predict how these are influenced by the structure and composition of a material. We collaborate closely with experimental groups to complement our theoretical results with experimental verification. As a side-line, we are also interested in structure prediction methods, such as basin-hopping, that allow one to predict the lowest energy geometry for a material, be it a nanostructure, periodic solid or polymer, given only its composition. We use such methods to generate realistic models of nanostructures and polymer networks, as structural information from experiment for these material classes is very limited.
Conjugated Polymers, Electronic Excitations, Heterogeneous Catalysis, Photochemistry, Nanoparticles, Structure Prediction, Photocatalysis, Photovoltaics, Oxide Surfaces