Sfoglia per Autore
Relative propensity of methanol and silanol towards hydrogen bond formation
1992-01-01 P. UGLIENGO; A. BLEIBER; E. GARRONE; J. SAUER; A. M. FERRARI
Ab-initio studies of silica surface hydroxyls and of their interaction with small molecules
1992-01-01 E. GARRONE; P. UGLIENGO; A. M. FERRARI
Geminal silica hydroxyls as adsorbing sites: an ab initio study
1993-01-01 A. M. FERRARI; P. UGLIENGO; E. GARRONE
Ab initio study of the gas-phase equilibrium between (H2O)4 and (H2O)8
1993-01-01 A. M. FERRARI; E. GARRONE; P. UGLIENGO
ELECTRONIC STRUCTURE OF F AND V CENTERS ON THE MGO SURFACE
1995-01-01 Anna Maria Ferrari; Gianfranco Pacchioni
Reactions of silica strained rings: an experimental and ab-initio study
1995-01-01 A. M. FERRARI; E. GARRONE; G. SPOTO; P. UGLIENGO; A. ZECCHINA
CLUSTER AND BAND STRUCTURE AB INITIO CALCULATION OF ADSORPTION OF CO ON ACID SITE OF THE TIO2
1996-01-01 Gianfranco PACCHIONI; Anna Maria FERRARI; Paul BAGUS
SIZE AND SHAPE DEPENDENCE OF THE ELECTROSTATIC POTENTIAL IN CLUSTER MODELS OF THE MGO (100) SURFACE
1996-01-01 Anna Maria Ferrari; Gianfranco Pacchioni
Cluster models of O2- adsorption on regular and defect sites and Fs centers of the MgO (100) surface
1996-01-01 G. Pacchioni; A Ferrari; E. Giamello
Ab initio study of the adducts of carbon monoxide with alkaline cations
1996-01-01 A. M. FERRARI; P. UGLIENGO; E. GARRONE
STRUCTURE AND VIBRATIONAL FEATURES OF COMPLEXES BETWEEN UNSATURATED HYDROCARBONS AND ACIDIC SITES IN SILICA AND ZEOLITES: AN AB INITIO STUDY
1996-01-01 Piero UGLIENGO; Anna Maria FERRARI; Adriano ZECCHINA; Edoardo GARRONE
METAL DEPOSITION ON OXIDE SURFACES: A QUANTUM-CHEMICAL STUDY OF THE INTERACTION OF RB, PD AND AG ATOMS WITH THE SURFACE VACANCIES OF MGO
1996-01-01 Anna Maria Ferrari; Gianfranco Pacchioni
CO INTERACTION WITH ALKALI METAL CATIONS IN ZEOLITES: A DENSITY FUNCTIONAL CLUSTER MODEL STUDY
1997-01-01 Anna Maria FERRARI; Konstantin M. NEYMAN; Nokter ROESCH
A combined EPR and quantum chemical approach to the structure of surface Fs(H) centers on MgO
1997-01-01 E. Giamello; M. C. Paganini; D. Murphy; A. M. Ferrari; G.F. Pacchioni
CLUSTER MODEL CALCULATIONS OF OXYGEN VACANCIES IN SIO2 AND MGO. FORMATION ENERGIES, OPTICAL TRANSITIONS AND EPR SPECTRA
1997-01-01 Gianfranco PACCHIONI; Anna Maria FERRARI; Gianluigi IERANO'
SURFACE REACTVITY OF MGO OXYGEN VACANCIES: ELECTROSTATIC MECHANISM IN THE FORMATION OF O2- AND CO- SPECIE
1997-01-01 Anna Maria Ferrari; Gianfranco Pacchioni
IMPORTANCE OF THE MADELUNG POTENTIAL IN THE QUANTUM CHEMICAL MODELLING OF IONIC SURFACES
1997-01-01 Gianfranco PACCHIONI; Anna Maria FERRARI; Antonio MÀRQUEZ; Francesc ILLAS
DENSITY FUNCTIONAL STUDY OF METHANE INTERACTION WITH ALKALI AND ALKALINE-EARTH EXCHANGED ZEOLITES
1998-01-01 Anna Maria FERRARI; Konstantin M. NEYMAN; Nokter ROESCH
FTIR AND AB-INITIO CLUSTER MODEL STUDY OF METHANE INTERACTION ON MGO SURFACE
1998-01-01 Anna Maria FERRARI; Silvia HÜBER; Konstantin M. NEYMAN; H. KNÖZINGER; Nokter RÖSCH
CO ADSORPTION AN ELECTRONICALLY MODIFIED PT4 CLUSTER: A DENSITY FUNCTIONAL STUDY
1999-01-01 Anna Maria FERRARI; Konstantin M. NEYMAN; Thomas BELLING; Markus MAYER; Nokter RÖSCH
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