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Mostrati risultati da 1 a 20 di 114
Titolo Autore(i) Anno Periodico Editore Tipo File
Acetylene cyclotrimerization by early second-row transition metals in the gas phase. A theoretical study Martinez, Mayra; Michelini, Maria Del Carmen; Rivalta, Ivan; Russo, Nino; Sicilia, Emilia* 2005-01-01 INORGANIC CHEMISTRY - 1.01 Articolo in rivista -
A theoretical study of ethylene dehydrogenation by bare Niobium atom and cation Rivalta, Ivan; Russo, Nino; Sicilia, Emilia* 2006-01-01 JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM - 1.01 Articolo in rivista -
Activation of methane by the iron dimer cation. A theoretical study Chiodo, Sandro; Rivalta, Ivan; Del Carmen Michelini, Maria; Russo, Nino; Sicilia, Emilia*; Ugalde..., Jesus M. 2006-01-01 JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY - 1.01 Articolo in rivista -
Methane activation by chromium oxide cations in the gas phase: A theoretical study Rivalta, Ivan; Russo, Nino; Sicilia, Emilia* 2006-01-01 JOURNAL OF COMPUTATIONAL CHEMISTRY - 1.01 Articolo in rivista -
Pd, Rh, Ir and Pt adsorption on gold: A theoretical study of different surfaces Gotsis, H.J.; Rivalta, I.; Sicilia, E.; Russo, N.* 2007-01-01 CHEMICAL PHYSICS LETTERS - 1.01 Articolo in rivista -
On the insertion mechanism of molecular oxygen into a Pd(II)-H bond. Something to add Chowdhury, Sugata; Rivalta, Ivan; Russo, Nino*; Sicilia, Emilia 2007-01-01 CHEMICAL PHYSICS LETTERS - 1.01 Articolo in rivista -
The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: From atoms, to surfaces, to enzymes Leopoldini, Monica; Marino, Tiziana; Michelini, Maria Del Carmen; Rivalta, Ivan; Russo, Nino*; Si...cilia, Emilia; Toscano, Marirosa 2007-01-01 THEORETICAL CHEMISTRY ACCOUNTS - 1.01 Articolo in rivista -
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 Michelini, Maria Del Carmen*; Rivalta, Ivan; Russo, Nina; Sicilia, Emilia 2008-01-01 - Wiley-VCH Verlag GmbH & Co. KGaA 2.01 Capitolo / saggio in libro -
Theoretical investigation of the mechanism of acid-catalyzed oxygenation of a Pd(II)-hydride to produce a Pd(II)-hydroperoxide Chowdhury, Sugata; Rivalta, Ivan; Russo, Nino*; Sicilia, Emilia 2008-01-01 JOURNAL OF CHEMICAL THEORY AND COMPUTATION - 1.01 Articolo in rivista -
The recognition of a new pathway for the reaction of molecular oxygen with a Pd(II)-hydride to produce a Pd(II)-hydroperoxide Chowdhury, Sugata; Rivalta, Ivan; Russo, Nino*; Sicilia, Emilia 2008-01-01 CHEMICAL PHYSICS LETTERS - 1.01 Articolo in rivista -
Interaction of CO with PdAu(111) and PdAu(100) bimetallic surfaces: A theoretical cluster model study Mazzone, Gloria; Rivalta, Ivan; Russo, Nino; Sicilia, Emilia* 2008-01-01 JOURNAL OF PHYSICAL CHEMISTRY. C - 1.01 Articolo in rivista -
Theoretical study of the gas-phase ethane C-H and C-C bonds activation by bare niobium cation Michelini, M.C.; Rivalta, I.; Sicilia, E.* 2008-01-01 THEORETICAL CHEMISTRY ACCOUNTS - 1.01 Articolo in rivista -
The geometric effect in palladium-gold catalysis. Is the coupling the rate-determining step in the vinyl-acetate synthesis? Mazzone, Gloria; Rivalta, Ivan; Russo, Nino*; Sicilia, Emilia 2009-01-01 CHEMICAL COMMUNICATIONS - 1.01 Articolo in rivista -
Atomic configurations of Pd atoms in PdAu(1 1 1) and PdAu(1 0 0) surface alloys: Ab initio density functional calculations Gotsis, H.J.; Rivalta, I.; Sicilia, E.; Russo, N.* 2009-01-01 CHEMICAL PHYSICS LETTERS - 1.01 Articolo in rivista -
Adsorption of ethylene, vinyl, acetic acid, and acetate species on PdAu(111) and PdAu(100) surface alloys: A cluster model study RIVALTA, IVAN; Mazzone, Gloria; Russo, Nino; Sicilia, Emilia* 2009-01-01 JOURNAL OF CHEMICAL THEORY AND COMPUTATION - 1.01 Articolo in rivista -
The influence of surface oxygen and hydroxyl groups on the dehydrogenation of ethylene on PdAu surface alloys. A theoretical cluster model study Rivalta, Ivan; Mazzone, Gloria; Russo, Nino; Sicilia, Emilia* 2010-01-01 CHEMICAL PHYSICS LETTERS - 1.01 Articolo in rivista -
Structural-functional role of chloride in photosystem II Rivalta, Ivan*; Amin, Muhamed; Luber, Sandra; Vassiliev, Serguei; Pokhrel, Ravi; Umena, Yasufumi;... Kawakami, Keisuke; Shen, Jian-Ren; Kamiya, Nobuo; Bruce, Doug; Brudvig, Gary W.; Gunner, M.R.; Batista, Victor S. 2011-01-01 BIOCHEMISTRY - 1.01 Articolo in rivista -
Reengineering rate-limiting, millisecond enzyme motions by introduction of an unnatural amino acid Watt, Eric D.; Rivalta, Ivan; Whittier, Sean K.; Batista, Victor S.; Loria, J. Patrick 2011-01-01 BIOPHYSICAL JOURNAL - 1.01 Articolo in rivista -
S1-state model of the O2-evolving complex of photosystem II Luber, Sandra*; Rivalta, Ivan; Umena, Yasufumi; Kawakami, Keisuke; Shen, Jian-Ren; Kamiya, Nobuo;... Brudvig, Gary W.; Batista, Victor S. 2011-01-01 BIOCHEMISTRY - 1.01 Articolo in rivista -
Noncollinear spins provide a self-consistent treatment of the low-spin state of a biomimetic oxomanganese synthetic trimer inspired by the oxygen evolving complex of photosystem II Luo, Sijie; Rivalta, Ivan; Batista, Victor; Truhlar, Donald G.* 2011-01-01 THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS - 1.01 Articolo in rivista -
Mostrati risultati da 1 a 20 di 114
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