CoopCat team always aims to understand chemical reactivity at the most basic, molecular level. We do so in an unique, hybrid way: we use both theory and experiment to explain and tune catalytic activity and selectivity towards desired substrates and products. The investigated reactions are subject of state-of-the-art quantum chemical studies that go beyond popular density functional theory (DFT). We apply approximate wave function-based methods to reach chemical accuracy in order to compare with experimental data. At the same time, we have expertise in X-ray absorption and emission studies with our unique, table-top spectrometer in the von Hamos geometry. It allows to collect absprption and emission spectra at the same time. When coupled with theory, the method is extremely powerful in spin-state, ligand field and oxidation state characterization.
We are always open for possible collaboration! If you are interested please write Adam directly at akubas@ichf.edu.pl