Sfoglia per Autore
Ab initio molecular dynamics study of the Bronsted acid site in a gallium zeolite
1999-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Tabacchi, Gloria
One-dimensional ice in bikitaite: single-crystal X-ray diffraction, infra-red spectroscopy and ab-initio molecular dynamics studies
1999-01-01 Quartieri, S; Sani, A; Vezzalini, G; Galli, E; Fois, ETTORE SILVESTRO; Gamba, Aldo; Tabacchi, Gloria
Dynamical host/guest interactions in zeolites: Framework isotope effects on proton transfer studied by Car-Parrinello molecular dynamics
1999-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo
Cation-anion versus cation-framework interactions in sodalites: First-principles study of model Cu-exchanged sodalites
1999-01-01 Bernasconi, L; Fois, ETTORE SILVESTRO; Selloni, A.
Dipolar host guest interactions and geometrical confinement at the basis of the stability of one-dimensional ice in zeolite bikitaite
1999-01-01 Fois, ETTORE SILVESTRO; Tabacchi, Gloria; Quartieri, S; Vezzalini, G.
Hydrophobic effects: A computer simulation study of the temperature influence in dilute O-2 aqueous solutions
1999-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Redaelli, C.
Dynamical disorder in hydroxo- and nitrite-sodalitecages investigated by first principles simulations
2000-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Tabacchi, Gloria
First-principles simulation of the intracage oxidation of nitrite to nitrate sodalite
2000-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Tabacchi, Gloria
A theoretica investigation on pressure-induced changes in the vibrational spectrum of zeolite bikitaite
2001-01-01 Fois, ETTORE SILVESTRO; Gamba, A.; Tabacchi, Gloria; Ferro, O.; Quartieri, S.; Vezzalini, G.
Intracage chemistry: nitrite to nitrate oxidation via molecular oxygen
2001-01-01 Fois, ETTORE SILVESTRO; Gamba, A.; Tabacchi, Gloria
On the collective properties of water molecules in one-dimensional zeolitic channels
2001-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Tabacchi, Gloria; Quartieri, S; Vezzalini, G.
Electronic properties of new zeolitic supra-lattices
2001-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Spano, E.
Water molecules in single file: First-principles studies of one-dimensional water chains in zeolites
2001-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Tabacchi, Gloria; Quartieri, S; Vezzalini, G.
A theoretical investigation on pressure-induced changes in the vibrational spectrum of zeolite bikitaite
2002-01-01 Fois, ETTORE SILVESTRO; Gamba, A; Tabacchi, Gloria; Ferro, O; Quartieri, S; Vezzalini, G.
Structure and dynamics of the flexible triple helix of water inside VPI-5 molecular sieves
2002-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Tilocca, A.
First-principles molecular dynamics investigation of the D-amino acid oxidative half-reaction catalyzed by the flavoenzyme D-amino acid oxidase
2002-01-01 Tilocca, A.; Gamba, A.; Vanoni, M.; Fois, E.
High-pressure behavior of bikitaite: An integrated theoretical and experimental approach
2002-01-01 Ferro, O; Quartieri, S; Vezzalini, G; Fois, ETTORE SILVESTRO; Gamba, Aldo; Tabacchi, Gloria
Rotation of molecules and ions in confined spaces: a first-principles simulation study
2003-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Spano, E; Tabacchi, Gloria
Ab initio study of defect sites at the inner surfaces of mesoporous silicas
2003-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Tabacchi, Gloria; Coluccia, S; Martra, G.
A molecular dynamics study of the behavior of sodium in low albite
2003-01-01 Alberti, A; Fois, ETTORE SILVESTRO; Gamba, Aldo
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