Associate professor
Academic disciplines: 
U01, Piano: P03, Stanza: 3024
Piazza della Scienza 1 - 20126 MILANO


  • 2004-2007

PhD in Chemical Sciences, University of Milano-Bicocca, Milan, Italy, under Prof. Dr. Luca De Gioia (a 6-month visiting period was spent at the laboratory of Prof. Dr. Ulf Ryde, Lund University, Lund, Sweden)

  • 2008-2009

Postdoctoral research (Humboldt Fellowship) at the Department of Chemistry, Humboldt University, Berlin, under Prof. Dr. Vlasta Bonačić-Koutecký.

  • 2009-2011

Postdoctoral research at the Biotechnology and Biosciences Department of the University of Milano-Bicocca, Milan, Italy, under Prof. Dr. Luca De Gioia.

  • 2011-2012

Junior Research Group Leader at the Department of Chemistry, Humboldt University, Berlin, Germany (within the UniCat cluster of excellence for catalysis).

  • 2012-2014

Faculty Researcher at the Department of Earth and Environmental Sciences, University of Milano-Bicocca, Milan, Italy.

  • 2015-2017

Tenure-track Researcher at the Department of Earth and Environmental Sciences, University of Milano-Bicocca, Milan, Italy.

  • 2018-present

Associate Professor, Department of Earth and Environmental Sciences, University of Milano-Bicocca, Milan, Italy.


My scientific activity is focused on the development of theoretical models for chemical systems of environmental and biochemical relevance.
By using tailored quantum chemical approaches and/or molecular mechanics force fields, I aim at investigating:

- structure-function relationships in enzymatic and bioinspired catalysts for future applications in prevention and abatement of air pollution

- adsorption and (photo)chemical transformation of low-molecular-weight molecules on particulate matter (a collaborative research effort in the context of the Departments of Excellence initiative promoted by the Italian Ministry of Education and Research)


  • Arrigoni, F., Zampella, G., De Gioia, L., Greco, C., & Bertini, L. (2021). The Photochemistry of Fe2(S2C3H6)(CO)6(µ-CO) and Its Oxidized Form, Two Simple [FeFe]-Hydrogenase CO-Inhibited Models. A DFT and TDDFT Investigation. INORGANICS, 9(2), 1-17 [10.3390/inorganics9020016].
  • Rovaletti, A., Greco, C., & Ryde, U. (2021). QM/MM study of the binding of H2 to MoCu CO dehydrogenase: development and applications of improved H2 van der Waals parameters. JOURNAL OF MOLECULAR MODELING, 27(3) [10.1007/s00894-020-04655-3].
  • Breglia, R., Arrigoni, F., Sensi, M., Greco, C., Fantucci, P., De Gioia, L., et al. (2021). First-Principles Calculations on Ni,Fe-Containing Carbon Monoxide Dehydrogenases Reveal Key Stereoelectronic Features for Binding and Release of CO2 to/from the C-Cluster. INORGANIC CHEMISTRY, 60(1), 387-402.
  • Schollhammer, P., Elleouet, C., Petillon, F., Arrigoni, F., Greco, C., Hobballah, A., et al. (2021). Triiron clusters derived from dinuclear complexes related to the active site of [Fe-Fe] hydrogenases: Steric effect of the dithiolate bridge on redox properties, a DFT analysis. INORGANIC CHEMISTRY FRONTIERS, 8, 3659-3674 [10.1039/D1QI00006C].
  • Arrigoni, F., Rizza, F., Vertemara, J., Breglia, R., Greco, C., Bertini, L., et al. (2020). Rational Design of Fe2(μ-PR2)2(L)6 Coordination Compounds Featuring Tailored Potential Inversion. CHEMPHYSCHEM, 21(20), 2279-2292.