My research is equally divided between classical and ab-initio simulations, often in combination with rare event simulation techniques such as temperature accelerated sampling or single sweep method. Currently, I'm focusing on materials and processes in the field of energy. I'm collaborating with Giovanni Ciccotti, Sara Bonella and Michele Monteferrante on processes in alanates, a promising material for hydrogen storage, and with Luciano Colombo on structures and properties of silicon nano-crystals in SiO2, a material which is under investigation for building the next generation of solar cells.
Here is a short list of recent publications:
* "Chemistry between magnesium and multiple molecules in tris(8-hydroxyquinoline) aluminum films", Meloni S, Palma A, Schwartz J, Kahn A, Car R, J. Am Chem. Soc., 125 (2003), 7808-7809
* "Molecular and Solid State (8-hydroxy-quinoline)aluminum Interaction with Magnesium: a First Principles Study", Meloni S, Palma A, Kahn A, Schwartz J, Car R, J. Appl. Phys., 98 (2005), 023707
* "Ab Initio Simulation of Carbon Clustering on an Ni(111) Surface: A Model of the Poisoning of Nickel-Based Catalysts", Kalibaeva G, Vuilleumier R, Meloni S, Alavi A, Ciccotti G, Rosei R, J. Phys. Chem. B, 110 (2006), 3638-3646
* "Efficient particle labeling in atomistic simulations", Meloni S, Rosati M, Colombo L, J. Chem. Phys., 126 (2007), 121102
* "Quasi-One-Dimensional K-O Chain in PTCDA Thin Films: Evidence from First-Principles Calculations", Zazza C, Meloni S, Palma A, Knupfer M, Fuentes GG, Car R, Phys. Rev. Lett. , 98 (2007), 046401
