University Researcher (Associate Professor)
I am interested in first principles theory and computation of atomic, molecular, and materials properties with main emphasis on modelling NMR, pNMR, EPR, and NMOS parameters in different states of matter. These parameters, such as NMR nuclear magnetic shielding σΚ, spin-spin coupling JΚL, and quadrupole coupling QK and EPR g and hyperfine coupling AK tensors, give detailed microscopic information about the local structure of the materials. One research focus is to include relativistic effects due to high electron velocities near the nuclei of heavy elements on these parameters. This is often combined with modelling of both internal and external thermal motion of the complex as well as inclusion of the effects due to environment in solvents and solids. This is carried out by combining high-level, often relativistic, quantum chemical (QC) calculations of electronic structure with classical or quantum atomistic simulations. The modelling provides atomistic level information about statistical and dynamical phenomena affecting spectra and relaxation phenomena in the above-mentioned spectroscopies. I am involved in wide variety of studies covering systems from gas phase atoms (e.g. Xe gas) and molecules to liquids (e.g. Xe in water) and liquid crystals (coarse-grained models) and all the way to solid phases of clathrates and solids of heavy ions (e.g. rare-earth elements).