Mikkelsen Group

We use scientific computing methods to investigate the dynamics and thermodynamics of reactions related to exploitation of solar energy, linear and nonlinear molecular properties as well as scattering properties of atmospheric molecular clusters.

We use a range of computational chemistry methods such as density functional theory, Møller Plesset and coupled cluster theory. Using these methods we gain insight into the minimal energy structure of single molecules, we investigate reaction kinetics via molecular reaction dynamics and via different solvent and other theoretical models we are able to simulate situations closely related to experimental work, thus aiding in interpretation of collected spectra etc. as well as proposing new structures for future design of systems related to the exploitation of solar energy.


Presently, we target areas such as:

Solar-batteries, use for storage of solar energy.

Surface Plasmons, which are coherent electron oscillations, which can be used to convert sun light intro electricity in thin-film solar cells.

Triad systems for solar cells, to be used in organic photo voltaics, an alternative to the Si-based solar.

Scattering of clusters in the atmosphere, in order to better understand the detailed effects of particle clusters related to greenhouse gasses.

Molecular electronics, the transport of electrical current through single molecules, both as a tool to gain more insight into the electronic structure of molecules in junctions.

During a project in this group you will gain knowledge of theoretical and computational models. You will learn basic programming in order to interpreter the large amount of data that is created using these methods and if needed more advanced programming in order to develop new models and simulations.



Kurt Valentin Mikkelsen

Phone: +45 5137 4211
E-mail: kmi@chem.ku.dk