His research interests are in theoretical and computational
chemistry, with particular focus on the development and applications of accurate tools for the simulation of the (chemical
and photochemical) reactivity of large molecules and the
interactions between complex molecular systems and external stimuli
(e.g. photons) within realistic conditions (i.e., accpunting for the reaction environment), including their complex non-linear time resolved spectroscopies. The aim is not to simply obtain a
reproduction/interpretation of experimental data but to build
predictive models and provide a deeper understanding of the
phenomena that are investigated, eventually delivering guidelines for the rational design of smart and photoactive molecular materials. Concurrently, the development of
new tools (e.g., accurate QM methods within hybrid QM/MM schemes) for the exploration of
(excited states) potential energy surfaces, surface crossings and
for non-adiabatic molecular dynamics in molecular systems of
increasing size and complexity is pursued.
Active areas of research are: vision and photobiology (e.g.
biological chromophores and photoreceptors), photochromic materials
and photochemically driven molecular switches, predictive models
for the photo-reactivity of organic and biological system,
processes in nano (e.g. super/supra-molecular) structures, tuning
and control of reactivity in organic chromophores, interactions
with the environment, (photo)catalysis.
Research projects (where he is actively involved on as principal
(or co-) investigator) are currently ongoing on all these
topics, such as:
1) A first-principle approach to organic
2) Photoinduced processes in biological photoreceptors and photoactive biomolecules: retinal proteins, green
fluorescent protein (GFP), DNA/RNA.
3) Photochromic and photoswitchable
4) Polymers photoconductivity.
5) Photoinduced decay and isomerizations in
6) Accurate QM approaches for photoinduced processes and hybrid QM/MM schemes.
7) Non-linear multi-oulse time resolved spectroscopies from the optical to the X-ray regimes.
8) Enzymatic mechanisms and biochemical problems.
9) Structural problems in bio-mimetic environments.
His works have been published in more than 170 publications on high impact international journals, with an h index of 43 and more than 6500 citations.