• RESEARCH INTERESTS:
Theoretical study of ultra-fast (< 10-12 s) photoinduced processes in order to decipher their decay paths, which are often difficult to interpret experimentally.
The fields of interest range from the simplest organic molecules in vacuum, whose relaxation processes on excited states can be extremely complex, to electronically interacting multi-chromophoric systems. Consequently, the range of computational methods used is extremely broad and adaptable. It must be able to range from (i) pure high-level multiconfigurational QM methods (e.g. CASPT2) for simple systems, to (ii) single-reference methods (DFT/TDDFT) capable of including multi-chromophoric aggregates, up to (iii) hybrid QM/MM methods in which, in addition to electronic interactions between photoactive units, it is necessary to introduce the effect of the environment in order to reproduce biological and technological processes on much larger and heterogeneous spatial scales (e.g., photolytic processes in DNA/proteins or models of photoactive functional materials, such as photo-operable molecular machines).
Main research topics:
- Use of ab-initio methods for the simulation of time-resolved spectroscopies (IR - visible - UV - deep UV - X-rays), which allow to predict photophysical and photochemical processes, experimentally difficult to interpret, by associating their signals with specific photophysical events.
- Photophysics and photochemistry of DNA and RNA (from nucleobases to double chains), with particular interest in photodamage, which leads to important pathogenic processes.
- DNA/RNA derivatives, i.e. thiobases, in which an exocyclic carbonyl oxygen is replaced by a sulphur atom, which are fundamental for their wide range of potential applications in medicine, structural biology, development of organic light-emitting diodes (OLEDs) and other emerging technologies.
- Azobenzene-based photoswitches, of great interest for developments in the field of photoresponsive materials.
- Design of newly developed light-activated molecular machines for the development of photoactive functional materials.
- Photoinduced processes in biological photoreceptors and photoactive biomolecules, such as retinal proteins.
- Thermochemiluminescence, i.e. the emission of light induced by the thermal decomposition of a molecule, for the development of analytical techniques that do not require the addition of reagents.
