Sfoglia per Autore
A LCAO-LDF study of Bronsted acids chemisorption on ZnO(0001)
1996-01-01 M., Casarin; C., Maccato; Tabacchi, Gloria; A., Vittadini
An experimental and theoretical study of the interaction of CH3OH and CH3SH with ZnO
1996-01-01 Casarin, M.; Favero, G.; Glisenti, A.; Granozzi, G.; Maccato, C.; Tabacchi, G.; Vittadini, A.
Structure and dynamics of a Bronsted acid site in a zeolite: An ab initio study of hydrogen sodalite
1998-01-01 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
Study of electrostatic properties in three model sodalites: a different perspective on Bronsted acidity and host-guest interactions in zeolitic cages
1999-01-01 Fois, ETTORE SILVESTRO; Gamba, A; Tabacchi, Gloria
Ab initio molecular dynamics study of the Bronsted acid site in a gallium zeolite
1999-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Tabacchi, Gloria
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.
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
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.
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.
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.
First-principles study of aqueous hydroxide solutions
2002-01-01 Chen, B; Park, Jm; Ivanov, I; Tabacchi, Gloria; Klein, Ml; Parrinello, M.
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
Classical polarizable force fields parametrized from ab initio calculations
2002-01-01 Tabacchi, Gloria; Mundy, Cj; Hutter, J; Parrinello, M.
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.
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
Structural deformation mechanisms of zeolites under pressure
2003-01-01 Arletti, R; Ferro, O; Quartieri, S; Sani, A; Tabacchi, Gloria; Vezzalini, G.
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.
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