Traditional magnetic materials are comprised solely of metals or metal oxides, the magnetic moment arising due to the unpaired spins of electrons residing in metal d- or f- type orbitals. In contrast, in hybrid organic-inorganic magnetic materials, the molecular orbitals of the organic part play an important role in the magnetic ordering. The critical temperatures at which these materials become magnetic is rather low, limiting the possible applications of such compounds. We have made theoretical advances in this field, addressing the disorder, magnetic anisotropy and exchange coupling of various cyanocarbon based molecular magnets.

Theor Chem Acc, 2011, vol 129 (6), pp 847-857
Theor Chem Acc, 2014, vol 133 (5), pp 1-17
Comp Mat Sci, 2014, vol 91, pp 320-328

Electron paramagnetic resonance represents a spectroscopic technique for studying systems which contain at least one unpaired electron. The spin Hamiltonian is employed to relate the experimental spectra to phenomenologically introduced parameters - the electronic g-tensor and nitrogen hyperfine coupling constant, which can be theoretically evaluated. Theoretical studies have so far addressed only molecules in different solution environments, due to high computational costs and limited accuracy. Employing state-of-the-art theoretical models we have investigated more complex systems, such as guest-host systems in water solution or spin-labelled DNA.

J Chem Theory Comput, 2012, vol 8 (1), pp 257-263
Phys Chem Chem Phys, 2013, vol 15 (7), pp 2427-2434
Phys Chem Chem Phys, 2013, vol 15 (25), pp 10466-10471

One of the important tasks in many-body physics is to understand the emergence of collective features as well as their structure in terms of the individual motion of the constituents. Exotic collective excitations show up when one moves away from the valley of stability. An interesting exotic mode is the pygmy dipole resonance (PDR), which can be viewed as an oscillation of the excess neutrons against the core containing both neutrons and protons. Some of the very actual questions regarding the pygmy dipole resonance are concerned with its quite elusive, collective nature. We have advanced two different approaches for the study of the PDR, one analytical based on a harmonic oscillator shell model, and one numerical, in the framework of Fermi-liquid theory. A program capable of solving the self-consistent coupled Landau-Vlasov kinetic equations for protons and neutrons allowed the identification and characterization of an isoscalar-like collective mode with features as expected for the PDR.

Phys Rev C, 2012, vol 85 (5), pp 051601
Rom J Phys, 2013, vol 58 (9-10), pp 1208-1220
Eur Phys J D, 2014, 68:356

The most common photovoltaic devices are mainly based on silicon semiconductors. Although these are high-efficiency solar cells, their cost of manufacturing limits their wide spread use. In contrast, dye-sensitized solar cells or Grätzel cells are low cost electrochemical devices that convert visible light into electrical energy. Their operating principle is based on the light absorption in the dye and its subsequent photoexcitation, followed by an electron transfer to the conduction band of a wide bandgap semiconducting oxide , diffusion towards the back contact, and charge-transfer from the electrolyte back to the dye. By means of computational approaches, we investigate the anchoring, the charge transfer from the dye to the substrate, the charge transfer from the electrolyte back to the dye.

Mol Phys, 2011, vol 109 (21), pp 2511-2523