Foto del docente

Marco Garavelli

Professor

Department of Industrial Chemistry "Toso Montanari"

Academic discipline: CHIM/02 Physical Chemistry

Research

Keywords: Reaction Mechanism QM/MM Methods Computational Chemistry Computational Photochemistry Molecular spectroscopy

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, photochemical
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 photochemistry.
2)   Photoinduced processes in biological photoreceptors and photoactive biomolecules: retinal proteins, green fluorescent protein (GFP), DNA/RNA.
3)   Photochromic and photoswitchable systems.
4)   Polymers photoconductivity.
5)   Photoinduced decay and isomerizations in conjugated hydrocarbons.
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.