Dr hab. Mariusz Radoń
Faculty of Chemistry, Jagiellonian University in Krakow
Coordination Chemistry Group
E-mail: mradon (at) chemia.uj.edu.pl
or mariusz.radon (at) uj.edu.pl
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My primary research field is quantum chemistry and, in particular, its applications to transition metal complexes and active sites of metalloproteins, with focus on an electronic structure, spin states, magnetic properties, metal–ligand interactions and connection thereof to chemical reactivity.
In my investigations I employ both density functional theory (DFT) and wavefunction-based ab initio methods (CASSCF/CASPT2, NEVPT2, CCSD(T), MRCI). I am interested in method benchmarking, either with respect to reliable experimental data (taking into account necessary corrections for the solvation/crystal environment and vibrational effects) or with respect to high-level computed data for simplified model systems, with the aim of developing efficient computational protocols. I am also interested in studying cases where high-level electronic structure calculations can assist the interpretation of experimental data for transition metal complexes or active sites in biological or catalytic systems, and particularly where the calculations can contribute to resolving the controversies.
The ongoing NCN Sonata project » is focused on transition-metal spin-state energetics.
My other research interests are description of electron transfer mediated by transition metal sites and development of software for quantum chemistry (niedoida project, natorbs utility).