Research group QCMD: Molecular Simulations

In the group, we use molecular dynamics simulations and modern quantum chemical calculations to investigate electrolyte solutions and solar cell materials.

In the group, we use molecular dynamics simulations and modern quantum chemical calculations to investigate electrolyte solutions and solar cell materials.
We work in close collaboration with experimental groups employing x-ray, IR and NMR and time-resolved spectroscopies. Especially, the relation between molecular dynamics and electronic structure changes is explored.

If you are interested in a Master project, Ph.D. studies, or a Post-doc, or if you are in general curious about what we do, do not hesitate to contact us.

Department of Physics

X-rays visualise how one of nature’s strongest bonds breaks

The use of short flashes of X-ray light brings scientists one big step closer toward developing better catalysts to transform the greenhouse gas methane into a less harmful chemical. The result, published in the journal Science, reveals for the first time how carbon-hydrogen bonds of alkanes break and how the catalyst works in this reaction.

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