Mazzone, Gloria; Rivalta, Ivan; Russo, Nino*; Sicilia, Emilia, The geometric effect in palladium-gold catalysis. Is the coupling the rate-determining step in the vinyl-acetate synthesis?, «CHEMICAL COMMUNICATIONS», 2009, 14, pp. 1852 - 1854 [articolo]
Mazzone, Gloria; Rivalta, Ivan; Russo, Nino; Sicilia, Emilia*, Interaction of CO with PdAu(111) and PdAu(100) bimetallic surfaces: A theoretical cluster model study, «JOURNAL OF PHYSICAL CHEMISTRY. C», 2008, 112, pp. 6073 - 6081 [articolo]
Chowdhury, Sugata; Rivalta, Ivan; Russo, Nino*; Sicilia, Emilia, The recognition of a new pathway for the reaction of molecular oxygen with a Pd(II)-hydride to produce a Pd(II)-hydroperoxide, «CHEMICAL PHYSICS LETTERS», 2008, 456, pp. 41 - 46 [articolo]
Chowdhury, Sugata; Rivalta, Ivan; Russo, Nino*; Sicilia, Emilia, Theoretical investigation of the mechanism of acid-catalyzed oxygenation of a Pd(II)-hydride to produce a Pd(II)-hydroperoxide, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2008, 4, pp. 1283 - 1292 [articolo]
Michelini, M.C.; Rivalta, I.; Sicilia, E.*, Theoretical study of the gas-phase ethane C-H and C-C bonds activation by bare niobium cation, «THEORETICAL CHEMISTRY ACCOUNTS», 2008, 120, pp. 395 - 403 [articolo]
Michelini, Maria Del Carmen*; Rivalta, Ivan; Russo, Nina; Sicilia, Emilia, Two State Reactivity Paradigm in Catalysis. The Example of X-H (X = O, N, C) and C-C Bonds Activation Mediated by Transition Metal Compounds, in: Computational Modeling for Homogeneous and Enzymatic Catalysis: A Knowledge-Base for Designing Efficient Catalysts, Weinheim, Wiley-VCH Verlag GmbH & Co. KGaA, 2008, pp. 337 - 366 [capitolo di libro]
Chowdhury, Sugata; Rivalta, Ivan; Russo, Nino*; Sicilia, Emilia, On the insertion mechanism of molecular oxygen into a Pd(II)-H bond. Something to add, «CHEMICAL PHYSICS LETTERS», 2007, 443, pp. 183 - 189 [articolo]
Gotsis, H.J.; Rivalta, I.; Sicilia, E.; Russo, N.*, Pd, Rh, Ir and Pt adsorption on gold: A theoretical study of different surfaces, «CHEMICAL PHYSICS LETTERS», 2007, 442, pp. 105 - 109 [articolo]
Leopoldini, Monica; Marino, Tiziana; Michelini, Maria Del Carmen; Rivalta, Ivan; Russo, Nino*; Sicilia, Emilia; Toscano, Marirosa, The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: From atoms, to surfaces, to enzymes, «THEORETICAL CHEMISTRY ACCOUNTS», 2007, 117, pp. 765 - 779 [articolo]
Rivalta, Ivan; Russo, Nino; Sicilia, Emilia*, A theoretical study of ethylene dehydrogenation by bare Niobium atom and cation, «JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM», 2006, 762, pp. 25 - 31 [articolo]
Chiodo, Sandro; Rivalta, Ivan; Del Carmen Michelini, Maria; Russo, Nino; Sicilia, Emilia*; Ugalde, Jesus M., Activation of methane by the iron dimer cation. A theoretical study, «JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY», 2006, 110, pp. 12501 - 12511 [articolo]
Rivalta, Ivan; Russo, Nino; Sicilia, Emilia*, Methane activation by chromium oxide cations in the gas phase: A theoretical study, «JOURNAL OF COMPUTATIONAL CHEMISTRY», 2006, 27, pp. 174 - 187 [articolo]
Martinez, Mayra; Michelini, Maria Del Carmen; Rivalta, Ivan; Russo, Nino; Sicilia, Emilia*, Acetylene cyclotrimerization by early second-row transition metals in the gas phase. A theoretical study, «INORGANIC CHEMISTRY», 2005, 44, pp. 9807 - 9816 [articolo]
