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GHIO, CATERINA ENRICA

GHIO, CATERINA ENRICA  

Istituto per i Processi Chimico-Fisici - IPCF  

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Risultati 1 - 20 di 45 (tempo di esecuzione: 0.024 secondi).
Titolo Data di pubblicazione Autore(i) File
Rhodium-Catalyzed Hydroformylation of Ketal-Masked beta-Isophorone: Computational Explanation for the Unexpected Reaction Evolution of the Tertiary Rh-Alkyl via an Exocyclic beta-Elimination Derivative 1-gen-2015 Alagona, Giuliano; Ghio, Caterina
Dependence of the Wittig reaction mechanism on the environment and on the substituents at the aldehyde group and at the phosphonium ylide 1-gen-2010 Alagona, G; Ghio, C
Free energy landscapes in THF for the Wittig reaction of acetaldehyde and triphenylphosphonium ylide 1-gen-2010 Alagona, G; Ghio, C
Investigation of alkyl metal intermediates formation in the rhodium-catalyzed hydroformylation: experimental and theoretical approaches 1-gen-2010 Lazzaroni, R; Settambolo, R; Alagona, G; Ghio, C
The catalytic effect of water on the keto enol tautomerism. Pyruvate and acetylacetone: a computational challenge 1-gen-2010 Alagona, G; Ghio, C; Nagy, Pi
Antioxidant properties of pterocarpans through their copper(II) coordination ability. A DFT study in vacuo and in aqueous solution (PCM) 1-gen-2009 Alagona, G; Ghio, C
Computational Results Provide a Synthetically Unprecedented Explanation for the beta-Regioselectivity in the Rh-catalyzed Hydroformylation of Vinylidenic Substrates 1-gen-2009 Ghio, C; Lazzaroni, R; Alagona, G
Plicatin B Conformational Landscape and Affinity to Copper (I and II) Metal Cations. A DFT Study 1-gen-2009 Alagona G.; Ghio C.
Rhodium-catalyzed deuteroformylation of the ketal-masked beta-isophorone: Evidence for a tertiary alkyl rhodium intermediate as a precursor of the main reaction product acetaldehyde derivative 1-gen-2009 Lazzaroni, R; Settambolo, R; Marchetti, M; Paganelli, S; Alagona, G; Ghio, C
Stepwise vs concerted mechanisms in the Wittig reaction in vacuo and in THF: the case of 2,4-dimethyl-3-pyrrol-1-yl-pentanal and triphenylphosphonium ylide 1-gen-2009 Alagona G.; Ghio C.
Keto-enol tautomerism in linear and cyclic beta-diketones: A DFT study in vacuo and in solution 1-gen-2008 Alagona G.; Ghio C.
A test case for time-dependent density functional theory calculations of electronic circular dichroism: 2-chloro-4-methoxy-6- [(R)-1-phenylethylamino]-1,3,5- triazine 1-gen-2007 Alagona G.; Ghio C.; Monti S.
Caco-2 cell permeability modelling: a neural network coupled genetic algorithm approach 1-gen-2007 Di Fenza, A; Alagona, G; Ghio, C; Leonardi, R; Giolitti, A; Madami, A
Competitive H-bonds in vacuo and in aqueous solution for N-protonated adrenaline and its monohydrated complexes 1-gen-2007 Alagona, G; Ghio, C
Computational prediction of the regio- and diastereoselectivity in a rhodium-catalyzed hydroformylation/cyclization domino process 1-gen-2007 Alagona, G; Ghio, C; Rocchiccioli, S
Theoretical Investigation of Tautomeric Equilibria for Isonicotinic Acid, 4-Pyridone, and Acetylacetone in Vacuo and in Solution 1-gen-2007 Nagy P.I.; Alagona G.; Ghio C.
Partially folded states of HIV-1 protease: Molecular dynamics simulations and ligand binding 1-gen-2006 Cavallari, M; Ghio, C; Monti, S; Ferrario, M; Maritan, A; Carloni, P
Protonated Serotonin Conformational Landscape in Vacuo and in Aqueous Solution (IEF-PCM): Role of Correlation Effects and Monohydration 1-gen-2006 Alagona G.; Ghio C.
Side Chain Dynamics and Alternative Hydrogen Bonding in the Mechanism of Protein Thermostabilization 1-gen-2006 Khechinashvili N.N.; Fedorov M.V.; Kabanov A.V.; Monti S.; Ghio C.; Soda K.
The Conformational Landscape of (R,R)-Pterocarpans with Biological Activity in Vacuo and in Aqueous Solution (PCM and/or Water Clusters) 1-gen-2006 Alagona, G; Ghio, C