Molecular Spectroscopy Group

https://site.unibo.it/msg/en

Research interests and activities

Solid State Chemistry and Physics have greatly affected our daily lives. Semiconductor electronics (used in computers, phones, vehicles and countless other products), modern plastics and composite materials form the basis of the current technological and industrial revolution.

Our research interests 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), 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, ceramics, organic semiconductor and superconductors.

Research projects

    Crystal structure prediction
    Temperature- and pressure-induced phase transitions in molecular crystals
    Lattice Dynamics calculations of structural and dynamical properties of molecular crystals
    Classical and ab-initio Molecular Dynamics simulations for organic conductors
    Classical and ab-initio Molecular Dynamics simulations for systems of biological interest
    DFT Molecular Dynamics simulations for complex systems
    High-pressure chemical and physical transformations in molecular systems
    Organic semiconductors
    Organic superconductors
    Photoreactions in organic solids

Systems studied

    Molecular crystals
    Charge-transfer crystals
    Ceramics
    Glasses and polydispersed systems
    Systems of biological interest