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:

http://pubs.acs.org/articlesonrequest/AOR-SEjz5jrJnzUbBhHYHYN2

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

https://github.com/cpctools/infinicharges

the relative published paper is available at:

http://authors.elsevier.com/a/1SOjh2OInJTzK

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:

dx.doi.org//10.1021/acs.jctc.5b00503

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