Atom tunneling as example of the research of the Kaestner group

Fields of Research

Method development and chemical applications

The Computational Chemistry Group simulates chemical and biochemical reactions under consideration of environmental effects. We complement experiments and provide answers where experiments alone cannot do so. We study catalysis, surface processes, astrochemistry, enzymes, and materials.

Application areas:

Method development:

We develop methods that allow us to investigate these kinds of problems in innovative ways. We use machine learning techniques to investigate chemical reactions and to optimize geometries. We co-author the program package ChemShell, and we lead the development of the optimization library DL-FIND. Our group extends the capabilities of geometry optimization in systems with many thousand degrees of freedom and developed methods to calculate tunneling processes in large systems as well as the free-energy sampling technique umbrella integration.

To the top of the page