Chair of Theoretical Chemistry II

Prof. Dr. Jörg Behler

Welcome! Our group has been established in November 2022 at the Faculty of Chemistry and Biochemistry as part of the Research Center Chemical Sciences and Sustainability of the Research Alliance Ruhr.

Our main research topics are chemical processes at interfaces, topics in materials science and properties of aqueous solutions. We employ a variety of simulation techniques like molecular dynamics, metadynamics and Monte Carlo to study these processes. The reliability of the results obtained in atomistic simulations strongly depends on the accuracy of the underlying potentials describing the atomic interactions. Due to the large system size required to address many interesting questions, density-functional theory is the most important electronic structure methods in our studies. Still, long simulations of large systems can be very time-consuming or even prohibitively demanding, if they are based directly on density-functional theory. A central topic of our group is therefore the development of methods to represent potential-energy surfaces using machine learning methods, in particular artificial Neural Networks.