Dipartimento di Chimica e Farmacia

Università degli Studi di Sassari

Chimica fisica

Computational Physical Chemistry

Theoretical and computational physical chemistry group.


Simulations of microporous systems, like Zeolites and MOFs, via ab-inito, classical Molecular Dynamics, Monte Carlo and Cellular Automata methods.

Development of atomistic force fields. Optimization of sorbate-sorbent van der Waals cross interactions via a combined energy-force fitting procedure:


InfiniCharges, a tool for generating partial charges via REPEAT of DM-REPEAT methods, freely available at:


the relative published paper is available at:


On the right, cover of the Journal of Chemical Theory and Computation with our picture of the electrostatic potential in ZIF-8 framework computed via DFT:


Personale del gruppo:

  • Pierfranco Demontis Professore Ordinario
  • Giuseppe Baldovino Suffritti Professore Ordinario
  • Marco Masia Ricercatore
  • Federico Pazzona Ricercatore
  • Alberto Maria Pintus Dottorando
  • Andrea Gabrieli Dottorando
  • Marco Sant Assegnista di Ricerca