Sfoglia per Autore
Dehydration dynamics of bikitaite: Part II. Ab initio molecular dynamics study
2004-01-01 Ceriani, C; Fois, ETTORE SILVESTRO; Gamba, Aldo; Tabacchi, Gloria; Ferro, O; Quartieri, S; Vezzalini, G.
Electronic spectra of Ti(IV) in zeolites: an ab initio approach
2005-01-01 Fois, E.; Gamba, A.; Tabacchi, G.
A density-functional approach to polarizable models: A Kim-Gordon response density interaction potential for molecular simulations
2005-01-01 Tabacchi, Gloria; Hutter, J; Mundy, Cj
The "template" effect of the extra-framework content on zeolite compression: The case of yugawaralite
2005-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Tabacchi, Gloria; Arletti, R; Quartieri, S; Vezzalini, G.
Intermolecular electronic excitation transfer in a confined space: A first-principles study.
2005-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Medici, C; Tabacchi, Gloria
ELECTRONIC SPECTRA OF TI(IV) IN ZEOLITES: AN AB INITIO APPROACH.
2005-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Tabacchi, Gloria
Ab initio molecular dynamics studies of flavocytochrome b2 reduction
2005-01-01 Tabacchi, Gloria; Vanoni, M. A.; Lederer, F.; Gamba, Aldo; Fois, ETTORE SILVESTRO
High-pressure behaviour of yugawaralite at different water content: an ab initio study
2005-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Tabacchi, Gloria; Quartieri, S; Arletti, R; Vezzalini, G.
On the Role of Ti(IV) as a Lewis Acid in the Chemistry of Titanium Zeolites: Formation, Structure, Reactivity, and Aging of Ti-Peroxo Oxidizing Intermediates. A First Principles Study
2006-01-01 Spano, E.; Tabacchi, Gloria; Gamba, Aldo; Fois, ETTORE SILVESTRO
Properties of defect centres on nanothick silica layers: an ab initio investigation
2007-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Tabacchi, Gloria; S., Coluccia; G., Martra
Understanding the Vibrational and Electronic Features of Ti(IV) Sites in Mesoporous Silicas by Integrated Ab Initio and Spectroscopic Investigations
2007-01-01 Tabacchi, Gloria; Gianotti, E; Fois, ETTORE SILVESTRO; Martra, G; Marchese, L; Coluccia, S; Gamba, Aldo
Does negative hyperconjugation assist enzymatic dehydrogenations?
2007-01-01 Tabacchi, Gloria; Vanoni, M. A.; Gamba, Aldo; Fois, ETTORE SILVESTRO
First principles studies on boron sites in Zeolites
2007-01-01 Trudu, F; Tabacchi, Gloria; Gamba, Aldo; Fois, ETTORE SILVESTRO
Gismondine under HP: Deformation mechanism and re-organization of the extra-framework species
2007-01-01 C., Betti; Fois, ETTORE SILVESTRO; E., Mazzucato; C., Medici; S., Quartieri; Tabacchi, Gloria; G., Vezzalini; V., Dmitriev
H2O-induced trigonal-to-tetrahedral transition in boron zeolites
2008-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Trudu, F.; Tabacchi, Gloria
Water in acid boralites: Hydration effects on framework B sites
2008-01-01 Trudu, F; Tabacchi, Gloria; Gamba, Aldo; Fois, ETTORE SILVESTRO
The determination of pepsin dimensions at different pH values: A simulation study
2008-01-01 L., Giussani; Fois, ETTORE SILVESTRO; E., Gianotti; Tabacchi, Gloria; Gamba, Aldo; S., Coluccia
First principles studies on boron sites
2008-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Tabacchi, Gloria; Trudu, Federica
Influence of silanols condensation on surface properties of micelle-templated silicas: A modelling study
2008-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Tabacchi, Gloria
Bathochromic effects in electronic excitation spectra of hydrated Ti zeolites: A theoretical characterization
2008-01-01 Fois, ETTORE SILVESTRO; Gamba, Aldo; Tabacchi, Gloria
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