In parallel to the recent development of experimental techniques concerning magnetic resonance properties, as well as the increasing complexity of studied systems, theoretical methods, which are able to determine the experimental parameters in an relatively fast and inexpensive way, are required. One of such methods is the density functional theory (DFT), that now has an advanced position among a whole variety of computational techniques. Most of my projects deal with the calculations of EPR and paramagnetic NMR parameters of radicals in the framework of density functional theory.
The calculated parameters include the nuclear shielding constants and chemical shifts of paramagnetic nitronyl nitroxides, that form a core units of magnetic molecular crystals; and electronic g-tensors and hyperfine coupling constants of various organic radicals and transition metal compounds. Biological systems, such as functionally important parts of proteins and spin labeled compounds, present my recent interest.
