Research Interests

Electron Paramagnetic Resonance spectroscopy (EPR) is a very useful spectroscopic technique, which provides detailed information about chemical or biological systems with unpaired electrons. Recent development of multifrequency continuous wave (CW) and pulsed EPR techniques opens new avenues for this fascinating spectroscopy. My research interest include the multifrequency approach with focus on High-Field High-Frequency EPR, as well as advanced magnetic resonance techniques such as ENDOR (Electron Nuclear Double Resonance) or ESEEM (Electron Spin Echo Envelope Modulation) applied to the investigation of the biological systems containing paramagnetic centers. Such systems include for example Photosystem II, as well as metalloenzymes and proteins where reactive pathways proceed through paramagnetic intermediates. Part of my research is also devoted to solid state paramagnetic molecular devices as well as to synthetic model compounds mimicking biologically relevant complex reaction centers. My theoretical research activities focus on computational modeling of complex paramagnetic systems using advanced quantum chemistry calculations, including hybrid QM/MM methods such as ONIOM. Function-structure analysis of the enzymatic systems requires a precise understanding of the spectroscopic data. Calculation of relevant EPR parameters such as g matrix, hyperfine couplings, quadrupolar interactions are the key for the interpretation and the understanding of the EPR spectral patterns.

Another part of my research focus on understanding of the unusual bonding patterns in transition metal and main group element containing compounds. I use advanced quantum computations to provide theoretical description and deeper understanding of the multiple bonding between transition metals and to quantify feeble transition-metal – p systems interactions. In this respect theoretical description of the bonding in metal clusters containing main group elements is one of the topics of my research. Most of this theoretical work is done in collaboration with the research group of Prof. Philip P. Power.