The Group of Computational Chemistry (GICC) originates from the former Theoretical Chemistry Group funded in the late 1970, by Prof. Leonello Paoloni, close to the Physical Chemistry Department of the University of Palermo (UNIPA). At present, GICC-UNIPA mainly employes the computing resources of the Computational Chemistry Centre of Palermo (CCCP) that is an oriented computational chemistry outfit, embedded in the frame of the Inorganic and Analytic Chemistry Department of the University of Palermo.

CCCP, which also accesses the computing resources of COMETA, is characterized by x86 (Xeon and Opteron) and IA64 processors – with almost 1 TB total RAM, more than 12 TB total storage and an estimated calculation power larger than 4 Tflop/s.

The x86+IA64 CCCP cluster architecture has been designed and optimized to run, by multi-node procedures, home-made Monte Carlo codes and to apply Molecular and Quantum Mechanics software: Gaussian, Turbomole, GAMESS-US, Tinker, SIESTA, Molcas, Psi3, Dirac08 and free visualization program packages: Molden, Molekel, gOpenMol. GICC-UNIPA is characterized by a large-spectrum of chemical-modeling interest, ranging through structural (energetic and thermodynamic), conformational, spectroscopic and kinetic applications on inorganic as well as on biological, organic, bio-inorganic and inorganic-organic hybrid systems.

GICC-UNIPA is especially involved in the stochastic and deterministic molecular level study of material and catalytic systems, using Monte Carlo (MC) and Quantum Mechanics (QM) approaches while components of the group introduced in the catalytic literature the time dependent version of the MC approaches also supported by QM information, which were employed to model kinetic experimental results as well as small molecule adsorption processes on metal surfaces. GICC-UNIPA members managed and/or collaborated to several Italian and European projects.

en/start.txt · Last modified: 11/December/2015 02:04 by duca
Recent changes RSS feed Donate Powered by PHP Valid XHTML 1.0 Valid CSS Driven by DokuWiki