Sfoglia per Autore
Acetylene cyclotrimerization by early second-row transition metals in the gas phase. A theoretical study
2005 Martinez, Mayra; Michelini, Maria Del Carmen; Rivalta, Ivan; Russo, Nino; Sicilia, Emilia*
A theoretical study of ethylene dehydrogenation by bare Niobium atom and cation
2006 Rivalta, Ivan; Russo, Nino; Sicilia, Emilia*
Methane activation by chromium oxide cations in the gas phase: A theoretical study
2006 Rivalta, Ivan; Russo, Nino; Sicilia, Emilia*
Activation of methane by the iron dimer cation. A theoretical study
2006 Chiodo, Sandro; Rivalta, Ivan; Del Carmen Michelini, Maria; Russo, Nino; Sicilia, Emilia*; Ugalde, Jesus M.
The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: From atoms, to surfaces, to enzymes
2007 Leopoldini, Monica; Marino, Tiziana; Michelini, Maria Del Carmen; Rivalta, Ivan; Russo, Nino*; Sicilia, Emilia; Toscano, Marirosa
Pd, Rh, Ir and Pt adsorption on gold: A theoretical study of different surfaces
2007 Gotsis, H.J.; Rivalta, I.; Sicilia, E.; Russo, N.*
On the insertion mechanism of molecular oxygen into a Pd(II)-H bond. Something to add
2007 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
2008 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
2008 Chowdhury, Sugata; Rivalta, Ivan; Russo, Nino*; Sicilia, Emilia
Theoretical study of the gas-phase ethane C-H and C-C bonds activation by bare niobium cation
2008 Michelini, M.C.; Rivalta, I.; Sicilia, E.*
Interaction of CO with PdAu(111) and PdAu(100) bimetallic surfaces: A theoretical cluster model study
2008 Mazzone, Gloria; Rivalta, Ivan; Russo, Nino; 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
2008 Michelini, Maria Del Carmen*; Rivalta, Ivan; Russo, Nina; Sicilia, Emilia
Atomic configurations of Pd atoms in PdAu(1 1 1) and PdAu(1 0 0) surface alloys: Ab initio density functional calculations
2009 Gotsis, H.J.; Rivalta, I.; Sicilia, E.; Russo, N.*
Adsorption of ethylene, vinyl, acetic acid, and acetate species on PdAu(111) and PdAu(100) surface alloys: A cluster model study
2009 RIVALTA, IVAN; Mazzone, Gloria; Russo, Nino; Sicilia, Emilia*
The geometric effect in palladium-gold catalysis. Is the coupling the rate-determining step in the vinyl-acetate synthesis?
2009 Mazzone, Gloria; Rivalta, Ivan; Russo, Nino*; Sicilia, Emilia
The influence of surface oxygen and hydroxyl groups on the dehydrogenation of ethylene on PdAu surface alloys. A theoretical cluster model study
2010 Rivalta, Ivan; Mazzone, Gloria; Russo, Nino; Sicilia, Emilia*
Structural-functional role of chloride in photosystem II
2011 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.
S1-state model of the O2-evolving complex of photosystem II
2011 Luber, Sandra*; Rivalta, Ivan; Umena, Yasufumi; Kawakami, Keisuke; Shen, Jian-Ren; Kamiya, Nobuo; Brudvig, Gary W.; Batista, Victor S.
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
2011 Luo, Sijie; Rivalta, Ivan; Batista, Victor; Truhlar, Donald G.*
Reengineering rate-limiting, millisecond enzyme motions by introduction of an unnatural amino acid
2011 Watt, Eric D.; Rivalta, Ivan; Whittier, Sean K.; Batista, Victor S.; Loria, J. Patrick
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