DR. SIMONE PICCININ
CONTACT DETAILS
Theory@Elettra Group
CNR-DEMOCRITOS National Simulation Center
c/o Sincrotrone Trieste - SS14
Km 163,5 Basovizza, I-34012 TRIESTE Italy
Phone: +39 040 375 8737
Fax: +39 040375 8776
Email: piccinin@sissa.it
WWW: http://www.democritos.it/the-group/
RESEARCH INTERESTS
Modelling oxidation catalysis with ab initio statistical mechanics:
(1) The copper-silver alloy system
(2) Oxygen-palladium system
CODES
- Quantum-Espresso
- Lattice-Gas Hamiltonian + Monte Carlo
RECENT PUBLICATIONS
- S. Piccinin, A. Selloni, S. Scandolo, R. Car and G. Scoles. Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study. J. Chem Phys. 119, 6729-6735 (2003) [ Reprint download: pdf ]
- R. Gebauer, S. Piccinin, R. Car. Quantum collision current in electronic circuits. ChemPhysChem 6, 1727-1730 (2005). [ Reprint download: pdf ]
- S. Piccinin, C. Stampfl, and M. Scheffler, First-principles investigation of Ag-Cu alloy surfaces in and oxidizing environment, Phys. Rev. B 77 , 075426 (2008). [ Reprint download: pdf ]
- C. Stampfl, A. Soon, S. Piccinin, H. Q. Shi and H. Zhang, Bridging the temperature and pressure gaps: Close-packed transition metal surfaces in an oxygen environment, J. Phys.: Conden. Matter, 20, 184021 (2008). [ Reprint download: pdf ]
- S. Piccinin, C. Stampfl, and M. Scheffler, Ag-Cu alloy surfaces in an oxidizing environment: a first-principles study, Surf. Sci. 603, 1467 (2009)
- M. Fronzi, S. Piccinin, B. Delley, E. Traversa, and C. Stampfl, Water adsorption on the stoichiometric and reduced CeO2(111) surface:A first-principles investigation, accepted for publication in J. Phys. Chem. Chem. Phys.
- C. Stampfl and S. Piccinin, Book Chapter, Surface Chemistry and Catalysis from Ab initio-based Multiscale Approaches, John Wiley & Sons.
PhD THESIS
- S. Piccinin, Theoretical modeling of electronic transport in molecular devices, Ph.D. Thesis, Princeton University (2006) [ Thesis download: pdf ]
