Computational Chemistry

In our research, theoretical methods play a crucial role. In combination with our experimental data, such methods allow us a deep understanding of the electronic structure and properties of our complexes. Additionally, computatonial ligand design and the modeling of catalytic reactions allow us to choose promising canditates for preparation in the laboratory.

Below, selected results from our computations are visualised. Left to right: Electrostatic potential maps, visualisation of electronic transitions, explicit solvation of transition metal complexes.