Sfoglia per Autore
CO adsorption and oxidation on ceria surfaces from DFT+U calculations
2008-01-01 Huang, Min; Fabris, Stefano
Properties of Pt-supported Co nanomagnets from relativistic density functional theory calculations
2008-01-01 Conte, A. M.; Fabris, S.; Baroni, S.
Looking underneath fullerenes on Au(110) : Formation of dimples in the substrate
2008-01-01 Hinterstein, M.; Torrelles, X.; Felici, R.; Rius, J.; Huang, M.; Fabris, Stefano; Fuess, H.; Pedio, M.
Electronic structure of surface-supported bis(phthalocyaninato) terbium(lll) single molecular magnets
2008-01-01 Vitali, L.; Fabris, S.; Conte, A. M.; Brink, S.; Ruben, M.; Baroni, S.; Kern, K.
Nanofaceted Pd-O Sites in Pd-Ce Surface Superstructures: Enhanced Activity in Catalytic Combustion of Methane
2009-01-01 Colussi, Sara; Gayen, Arup; Camellone Matteo, Farnesi; Boaro, Marta; Llorca, Jordi; Fabris, Stefano; Trovarelli, Alessandro
Reaction Mechanisms for the CO Oxidation on Au/CeO(2) Catalysts: Activity of Substitutional Au(3+)/Au(+) Cations and Deactivation of Supported Au(+) Adatoms
2009-01-01 Camellone Matteo, Farnesi; Fabris, Stefano
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
2009-01-01 Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Coccoccioni, M.; Dabo, I.; Dal Corso, . A; de Gironcoli, S.; Fabris, S.; Fratesi, G.; Gebauer, R.; Gerstmann, U.; Gougoussis, C.; Kokalj, A.; Lazzeri, M.; Martin-Samos, L.; Marzari, N.; Mauri, F.; Mazzarello, R.; Paolini, S.; Pasquarello, A.; Paulatto, L.; Sbraccia, C.; Scandolo, S.; Sclauzero, G.; Seitsonen, S. M.; Smogunov, A.; Umari, P.; Wentzcovitch, R. M.
Initial Stages of Oxidation on Graphitic Surfaces: Photoemission Study and Density Functional Theory Calculations
2009-01-01 Barinov, Alexei; Malcioglu O., Baris; Fabris, Stefano; Sun, Tao; Gregoratti, Luca; Dalmiglio, Matteo; Kiskinova, Maya
Tertiary Chiral Domains Assembled by Achiral Metal-Organic Complexes on Cu(110)
2010-01-01 Wang, Yeliang; Fabris, Stefano; Costantini, Giovanni; Kern, Klaus
Metallization of the C-60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations
2010-01-01 Wade, A. C.; Lizzit, S.; Petaccia, L.; Goldoni, A.; Diop, D.; Ustunel, H.; Fabris, S.; Baroni, S.
Thermodynamic, electronic and structural properties of Cu/CeO(2) surfaces and interfaces from first-principles DFT plus U calculations
2010-01-01 Szabova, Lucie; Camellone Matteo, Farnesi; Huang, Min; Matolin, Vladimir; Fabris, Stefano
Enhanced Oxygen Buffering by Substitutional and Interstitial Ni Point Defects in Ceria: A First-Principles DFT plus U Study
2010-01-01 Wang, Xinquan; Shen, Meiqing; Wang, Jun; Fabris, Stefano
Structure and Molecule-Substrate Interaction in a Co-octaethyl Porphyrin Monolayer on the Ag(110) Surface
2011-01-01 Fanetti, Mattia; Calzolari, Arrigo; Vilmercati, Paolo; Castellarin Cudia, Carla; Borghetti, Patrizia; Di Santo, Giovanni; Floreano, Luca; Verdini, Alberto; Cossaro, Albano; Vobornik, Ivana; Annese, Emilia; Bondino, Federica; Fabris, Stefano; Goldoni, Andrea
A first principles study of water oxidation catalyzed by a tetraruthenium-oxo core embedded in polyoxometalate ligands
2011-01-01 Piccinin, S.; Fabris, S.
Surface Precursors and Reaction Mechanisms for the Thermal Reduction of Graphene Basal Surfaces Oxidized by Atomic Oxygen
2011-01-01 Sun, Tao; Fabris, S.; Baroni, S.
Dual Path Mechanism in the Thermal Reduction of Graphene Oxide
2011-01-01 Larciprete, Rosanna; Fabris, Stefano; Sun, Tao; Lacovig, Paolo; Baraldi, Alessandro; Lizzit, Silvano
Oxygen Dissociation by Concerted Action of Di-Iron Centers in Metal-Organic Coordination Networks at Surfaces: Modeling Non-Heme Iron Enzymes
2011-01-01 Fabris, S.; Stepanow, S.; Lin, N.; Gambardella, P.; Dmitriev, A.; Honolka, J.; Baroni, S.; Kern, K.
Formation of Hybrid Electronic States in FePc Chains Mediated by the Au(110) Surface
2012-01-01 M. G., Betti; P., Gargiani; C., Mariani; S., Turchini; N., Zema; S., Fortuna; A., Calzolari; Fabris, Stefano
Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules
2012-01-01 Umari, P; Fabris, Stefano
Atomistic structure of cobalt-phosphate nanoparticles for catalytic water oxidation
2012-01-01 Hu, X. L.; Piccinin, S; Laio, Alessandro; Fabris, Stefano
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