Our group is devoted to the study of bioinorganic and bio-inspired inorganic chemistry. We use various computational chemistry methods (e.g. ab initio and DFT methods, molecular mechanics and molecular dynamics simulations, QM/MM calculations, homology modelling, statistical analysis of hydrogen bond networks, conceptual DFT based reactivity descriptors) in conjunction with physical chemical principles to investigate questions related to the reactivity and stability of biomolecular and inorganic systems. In our daily work we put strong emphasis on using experimental results in the design and interpretation of our in silico experiments, and we are keen on working together with experimental groups even if their question is not strongly related to our main research field. You can find more information on our research topics here.
„Our mission is to train highly qualified computational chemists who are experienced in the versatile toolbar of modelling methods and can apply it to organic, inorganic and biochemical systems, who have the ability to cooperate with experimentalists and creatively seek the best modelling method for each chemical problem both in academia and in industry.”