Our research is focused on theoretical description of magnetic and optical properties of metal complexes. We employ quantum chemistry and spin dynamics theory to rationalise connection between structure and properties of paramagnetic molecules. Currently there are three collaborative projects in the group:

• MRI contrast agents. We work together with groups from Durham and Manchester to develop new property responsive probes based on non-Gd complexes for MRI that provide maps of local temperature and pH on top of the standard scans. In particular we are interested in evaluating periodic trends in lanthanide series and ligand modifications that can enhance sensitivity of the probes.

• Structural biology tags. Paramagnetic metal complexes are routinely used in structural biology to gain additional information on protein structure and dynamics. We are developing theoretical models and tools for paramagnetic NMR analysis including theoretical models for paramagnetic shift and paramagnetic relaxation enhancement for systems with large magnetic anisotropy. 

• Molecular magnets. We work on both fundamental aspects of ligand field theory that connects structure of metal complexes with their magnetic properties and simulation of bulk magnetic properties of single-molecule magnets as well as extended 2D and 3D frameworks.