Research Group of Computational Chemistry
(Prof. Kari Laasonen)
The Computational Chemistry research group focuses on quantum mechanics based molecular modelling. Currently, we are investigating various, technologically important catalytic processes. Examples include the carbon monoxide dissociation reaction on magnetic iron nanoclusters and surfaces, as well as the trimethylaluminium/water atomic layer deposition process on an alumina surface. We are also developing a computational method for constructing phase-diagrams for alloys of different metals, such as nickel and rhodium.
Additionally, we are interested in understanding electrochemical phenomena at the atomic level. In this field, we have examined the hydrogen evolution and oxygen reduction reactions on carbon nanotubes. Recently, we have also begun to apply time-dependent methods to understand how the doping of anatase affects the surface's ability to accept electrons from an organic electron donor.
A more detailed overview of the Computational Chemistry research group can be found here.