Prof. Marco Garavelli

B9: Department of Industrial Chemistry “Toso Montanari”, Università di Bologna, Italy


MG is working as Full Professor in Physical-Chemistry at the Department of Industrial Chemistry “Toso Montanarari”, University of Bologna.

His research work ranges from development of methods to applications in Computational (Photo)Chemistry and Spectroscopy. Particular focus has been devoted to the simulation of the reactivity and dynamics of large molecules and their interaction with external stimuli (e.g., photons). 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. Concurrently, the development of new tools for exploring electronic potential energy surfaces and surface crossings in complex photoresponsive molecular architectures, and deciphering their non-adiabatic molecular dynamics, has been (and is still) pursued. To this aim, he has developed a new software (called COBRAMM) [1] allowing hybrid QM/MM computations and accurate non-adiabatic dynamics in the excited state. Recently, he has integrated this software to the Molcas suite of programs [2] that is also co-authoring by developing approaches to speed-up multi-reference perturbative calculations [3] to allow optimizations and non-adiabatic on-the-fly excited states dynamics at a full correlated level. Very recently, he started developing an arsenal of computational tools, that are currently being integrated in the COBRAMM software [1], for accurate modelling of non-linear and bidimensional electronic spectroscopy in multichromophoric (bio)organic systems (e.g., DNA, proteins) [4].

Role in LightDyNAmics

Supervisor of ESR2

Selected Publications

  1. F. Segatta, L. Cupellini, S. Jurinovich, S. Mukamel, M. Dapor, S. Taioli, M. Garavelli, B. Mennucci. “A Quantum Chemical Interpretation of Two-Dimensional Electronic Spectroscopy of Light-Harvesting Complexes.” JACS , 2017, 139, 7558-7567.
  2. A. J. Pepino, J. Segarra-Marti, A. Nenov, R. Improta, M. Garavelli. “Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides.” J. Phys. Chem. Lett, 2017, 8, 1777-1783.
  3. L. Martínez-Fernández, A. J. Pepino, J. Segarra-Marti, J. Jovaišaitė, I. Vaya, A. Nenov, D. Markovitsi, T, Gustavsson, A. Banyasz, M. Garavelli, R. Improta. “Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy.” J. Am. Chem. Soc., 2017, 139, 7780-7791.
  4. A. Nenov, I. Rivalta, G. Cerullo, S. Mukamel, M. Garavelli. “Disentangling Peptide Configurations via Two-Dimensional Electronic Spectroscopy: Ab Initio Simulations Beyond the Frenkel Exciton Hamiltonian.” J. Phys. Chem. Lett. 2014, 5, 767.
  5. D. Polli, P. Altoè, O. Weingart, K. M. Spillane, C. Manzoni, D. Brida, G. Tomasello, G. Orlandi, P. Kukura, R. A. Mathies, M. Garavelli, G. Cerullo. “Conical intersection dynamics of the primary photoisomerization event in vision.”Nature, 2010, 467, 440-443