Molecular Magnetism
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
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
EPR Spectroscopy
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
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
Collective Motions in Nuclear Systems
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
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
Dye-Sensitised Solar Cells
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
Mol Phys, 2011, vol 109 (21), pp 2511-2523