Theoretical and computational modelling

The research activity is carried out in theoretical and computational chemistry. The aim is to understand and simulate the interactions between molecules and external stimuli that can be photons, electrons or other molecules. The intent is not the simple reproduction of experimental data but to provide a deeper understanding of the phenomena investigated.

Scientific coordinator

Francesco Zerbetto

Full Professor

Research activity

  • Interaction of biomolecules (proteins, DNA, macromolecules, drugs) with carbon nanoparticles
  • Modeling of cell membrane permeation
  • Reverse docking techniques for the analysis of the interactions between nanoparticles and proteins
  • Chemical systems with complex topology
  • Effects of electric fields on the structure and dynamics of large chemical systems
  • Interaction, structure and dynamics of molecules on metal surfaces
  • Investigation of the force exerted by elementary molecular machines
  • Femtosecond quantum dynamics
  • Mesoscale simulations
  • Dynamics of nanoparticle systems
  • Dynamics of 2D materials
  • Signal analysis and processing
  • Stochastic processes in chemistry and physics
  • Non-Brownian pProcesses
  • Analysis of multifractal phenomena in atomic force spectroscopy, liquid TEM cells, FRET, and anisotropic spectroscopy

ERC panels

PE4 – PE5


Prof. Fabio Biscarini, Organic electronics, University of Modena e Reggio Emilia, Modena, Italy

Prof. Wybren Jan Buma, Molecular Machines and Molecular Spectroscopy, University of Amsterdam, Amsterdam, Netherlands

Prof. Anne-Sophie Duwez, Force Spectroscopy, University of Liege, Department of Chemistry, Liege, Belgium

Prof. Luciano Fadiga, Analysis of electrocorticograms, Italian Institute of Technology, Ferrara, Italy

Prof. Ricardo Garcia, Organic electronics and Atomic Force Microscopy, CSIC, Madrid, Spain

Prof. Nathan G. Gianneschi, in situ Liquid Cell Transmission Electron Microscopy, Northwestern University, Evanston, IL, USA

Dr. Marco Goisis, Industrial applications of graphene, Italcementi S.p.A., Bergamo, Italia

Prof. Dimitris Gournis, Nanostructured carbon, University of Ioannina, Department of Materials Science & Engineering, Ioannina, Greece

Prof. Theo Mertzimekis, Investigation of time series, Department of Physics, University of Athens, Athens, Greece

Prof. Paraskevi Nomikou, Investigation of volcanic activity, Faculty of Geology and Geoenvironment, University of Athens, Athens, Greece

Prof. Maurizio Prato, Nanostructured carbon, University of Trieste, Trieste, Italy

Prof. Petra Rudolf, Surface Science, Molecular Machines, Nanostructured carbon, University of Groningen, Groningen, Netherlands

Prof. Nikolaos Smyrnis, Analysis of brain electrical activity, University of Athens, Medical School, Department of Psychiatry, Athens, Greece

Prof. Masato Yasui, time dependent molecular simulations, Keio University, Tokyo, Japan

Dr. Yasuto Tanaka, Analysis of Eye-Head Coordination, Kwansei-Gakuin University, Department of Science and Engineering, Hyogo, Japan

Group members

Dr. Evangelos Bakalis

Dr. Giorgio Turtù (PhD student)

Dott.ssa Giulia Giuliano (PhD student)