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Mostrati risultati da 1 a 20 di 189
Titolo Data di pubblicazione Autore(i) File
Density functional study of hydrogen-bonded systems: energetic and vibrational features of some gas-phase adducts of hydrogen fluoride 1997 B. CIVALLERI; E. GARRONE; P. UGLIENGO
Density functional study of hydrogen-bonded systems: from gas-phase adducts to catalytically relevant systems 1997 P. UGLIENGO; B. CIVALLERI; E. GARRONE
Repulsive and attractive interactions between Bronsted sites and hydrocarbon species with partial carbocationic character in restricted spaces: comparison of IR results and ab initio calculations 1997 S. BORDIGA; B. CIVALLERI; G. SPOTO; C. PAZE; C. LAMBERTI; P. UGLIENGO; A. ZECCHINA
A periodic ab initio study of the structure and relative stability of silica polymorphs 1998 B. CIVALLERI; C. M. ZICOVICH-WILSON ; P. UGLIENGO; V. R. SAUNDERS; R. DOVESI
H3SiOH and F3SiOH as models for isolated hydroxyl groups of amorphous silica. An ab initio study of the adducts with dihydrogen and carbon monoxide 1998 I. N. SENCHENYA; B. CIVALLERI; P. UGLIENGO; E. GARRONE
Ab Initio Study of the Adducts of Small Molecules with the Isolated Hydroxyl of Silica and the Bronsted Site in Zeolites: A Comparison between B3-LYP and MP2 Methods 1998 B. CIVALLERI; E. GARRONE; P. UGLIENGO
Vibrational modes of isolated hydroxyls of silica computed ab initio in a cluster approach 1998 B. CIVALLERI; E. GARRONE; P. UGLIENGO
HCl-base adducts in silicalite channels as models of acid-base interactions in zeolites: an IR and theorical study 1998 C. PAZÈ; B. CIVALLERI; S. BORDIGA; A. ZECCHINA
Cagelike Clusters as Models for the Isolated Hydroxyls of Silica: Ab Initio B3-LYP Calculations of the Interaction with Ammonia 1999 B. CIVALLERI; E. GARRONE; P. UGLIENGO
Periodic B3-LYP calculations on H-Edingtonites, both alone and interacting with acetylene 1999 P. UGLIENGO; B. CIVALLERI; R. DOVESI; C. M. ZICOVICH-WILSON
Quantum Mechanical Ab Initio Characterization of a Simple Periodic Model of the Silica Surface. 1999 B. CIVALLERI; S. CASASSA; E. GARRONE; C. PISANI; P. UGLIENGO
Cage-like clusters as models for the hydroxyls of silica: ab initio calculation of 1H and 29Si NMR chemical shifts. 1999 B. CIVALLERI; E. GARRONE; P. UGLIENGO
Spectroscopic and thermodynamic study of the H-bonding of olefins onto the isolated hydroxyl of amorphous silica 1999 E. GARRONE; A. BARBAGLIA; B. ONIDA; B. CIVALLERI; P. UGLIENGO
H-chabazite with variable Si/Al ratio: stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach 2000 P. UGLIENGO; B. CIVALLERI; C. M. ZICOVICH-WILSON; R. DOVESI
Structure and energetics of SiO2 polymorphs by quantum-mechanical and semiclassical approaches 2000 M. CATTI; B. CIVALLERI; P. UGLIENGO
Experimental and Quantum Chemical Studies on the Adsorption of Carbon Dioxide on Alkali-Metal-Exchanged ZSM-5 Zeolites 2000 B. BONELLI; B. CIVALLERI; B. FUBINI; P. UGLIENGO; C. OTERO AREAN; E. GARRONE
First principles calculations of the adsorption of NH3 on a periodic model of the silica surface 2000 B. CIVALLERI; P. UGLIENGO
(CD3CN)2H+ adducts in anhydrous H3PW12O40: a FTIR study 2001 C. PAZÈ; S. BORDIGA; B. CIVALLERI; A. ZECCHINA
Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code 2001 B. CIVALLERI; PH. D'ARCO; R. ORLANDO; V.R. SAUNDERS; R. DOVESI
Modeling physisorption with the ONIOM method: the case of NH3 at the isolated hydroxyl group of the silica surface 2001 I. ROGGERO; B. CIVALLERI; P. UGLIENGO
Mostrati risultati da 1 a 20 di 189
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