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.