Research projects
- Temperature- and pressure-induced phase transitions in
molecular crystals
- Lattice Dynamics calculations of structural and dynamical
properties of molecular crystals
- Car-Parrinello Molecular Dynamics simulations of complex
systems
- High-pressure chemical and physical transformations in
molecular systems
- Organic superconductors
- Organic semiconductors
- Solid state photochemistry
Systems studied
- Low dimensional molecular crystals
- Organic superconductors (BEDT-TTF based salts)
- Charge-transfer crystals
- Oligoacenes, oligothiophenes, TTF derivatives
- Organic semiconductors
- Glasses and polydispersed systems
Research keywords include:
- Lattice Dynamics
- Classical and Car-Parrinello Molecular Dynamics
simulations
- Structural and dynamical properties of molecular crystals
- Temperature- and pressure-induced phase and chemical
transformations in condensed phases.
The research interests of our group (the Solid State group
at the Dpt. of Physical Chemistry and Inorganic of Bologna
University) cover a wide variety of systems, including solids,
liquids, glasses, organic and biological molecules. These systems
are characterized by interactions between large numbers of atomic
or molecular components, which lead to qualitatively new
cooperative behaviour at the macroscopic scales.
Experimental techniques such as UV, visible and Raman
spectroscopic methods, together with X-ray measurements, allow the
investigation of very interesting problems. The effects of
temperature or pressure may be studied with cryostats or diamond
anvil cells (DAC). The phenomena which can be observed with these
techniques include phase transitions, chemical and photo-chemical
reactions.
The research aims to the detailed understanding of the phenomena
at a microscopic level; this requires the development of models and
methods capable of reproducing the observations and of predicting
the properties of a material. Computational techniques such as
Molecular Dynamics (MD), Monte Carlo (MC), Quasi-Harmonic Lattice
Dynamics (QHLD), Integral Equations (IE) and the recent ab-initio
simulations (Car-Parrinello) are among the most promising
theoretical methods.
The integration of experimental and theoretical methods in the
same research group, and the numerous collaborations with other
groups, yield a range of investigations that span from fundamental
questions concerning phase transitions and ordering, to the
properties of isolated molecules, biological systems, Van der Waals
complexes, liquids, glasses, molecular and atomic crystals, ceramic
and organic superconductors
