PEOPLE

Research Summary:

In my group we use computational methods, for example time-dependent density functional theory, to study what happens in inorganic nanostructures 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 factors such as the size, shape and composition of a nanostructure. 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 nanostructure (or periodic solid) given only its composition. We use such methods to generate realistic models of nanostructures, as structural information from experiment is very limited.

Keywords:

Electronic Excitations, Heterogeneous Catalysis, Photochemistry, Nanoparticles, Structure Prediction, Photocatalysis, Photovoltaics, Oxide Surfaces

Group: