Universita Degli Studi di Palermo (UNIPA), Italy

UNIPA is a consolidated cultural, scientific and didactic presence throughout central western Sicily. It covers the most important fields of contemporary scientific and technological knowledge. About 130 degree courses are yearly offered as well as 50 master and specialization and 90 Ph.D. courses.

UNIPA computational group already managed and collaborated to several national and international – STREP (6th EU-FP), LSICP (7th EU-FP) – scientific projects. It is characterized by a large spectrum of chemical interests, ranging through structural (energetic and thermodynamic), conformational, spectroscopic and kinetic applications on inorganic as well as organic and inorganic-organic hybrid systems. UNIPA computational group is however primarily devoted to stochastic and deterministic molecular studies on catalytic systems, using Monte Carlo (MC), Molecular Dynamics (MD) and Quantum Mechanics (QM) approaches. The integrated skill of the UNIPA team members presented below, joined to temporary doctoral and post-doctoral group members, will be certainly able to face the complex computational topics of the SusFuelCat project.

Key people involved

This email address is being protected from spambots. You need JavaScript enabled to view it., is full professor of General Chemistry since 2001 close to the Department of Chemistry “Stanislao Cannizzaro” of the University of Palermo, where he is the responsible for the computational resources. He is the head of the UNIPA Computational Chemistry group. At present he teaches General Chemistry and Modeling Chemistry, respectively in the Chemistry I and II Degree Courses of the University of Palermo where he is also member of the Ph.D. School in Chemical Sciences. He is mainly involved in computational chemistry and catalysis. In particular i) in the development and application of mathematical models and algorithms – both deterministic and stochastic – to mimic experimental results of catalytic processes, ii) in the study of the kinetic of simple surface processes occurring in bi-phase and three-phase catalytic reactions and iii) in the analysis of the elementary connections among catalytic processes occurring in different phases.

Dr. Francesco FERRANTE, is a Science Faculty staff member at the Chemistry Department “Stanislao Cannizzaro” of the University of Palermo where he is assistant professor of Physical Chemistry and teaches Theoretical Chemistry since 2010. His research is focussed essentially on the application of Quantum Mechanical methods on various chemical, physical-chemical and chemicalphysics systems. Already involved in the NANOCAT and POLYCAT EU projects, he is at present working on the QM and MC computational characterization of catalytic properties of small supported metallic clusters and on the ab initio and classical molecular dynamic simulations of several systems also at extreme conditions of pressure and temperature.

Dr. Fabrizio LO CELSO, from 2005 is a Science Faculty staff member at the Chemistry Department “Stanislao Cannizzaro” of the University of Palermo where, as assistant professor of Physical Chemistry, teaches Computational Methods in Chemistry. He at present is working, in the frame of the POLYCAT EU project, in the field of computational chemistry, in particular in classical molecular dynamics of polymeric systems.

Additional it is aimed to hire researchers (e.g. PhD students or PostDocs) for the project.

Major role in the project

UNIPA is leader of the Work Package 2, where structural, conformational, spectroscopic and kinetic properties of model catalysts, developed in the project, are characterized by in silico approaches. QM (ab initio and DFT), hybrid (QM/QM and QM/MM) and MD computational methods will be applied on differently sized derivatives, i.e. supports, metal particles, metal/support fragments and reactant/metal/support systems. UNIPA operates also in Work Package 3, modeling and analysing experimental in situ IR spectra of catalytic substrates adsorbed on catalyst surfaces.