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Results: 1-13 |
Results: 13
(CD3CN)(2)H+ adducts in anhydrous H3PW12O40: a FTIR study
Authors: Paze, C Civalleri, B Zecchina, A
Citation: C. Paze et al., (CD3CN)(2)H+ adducts in anhydrous H3PW12O40: a FTIR study, PHYS CHEM P, 3(7), 2001, pp. 1345-1347
Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code
Authors: Civalleri, B D'Arco, P Orlando, R Saunders, VR Dovesi, R
Citation: B. Civalleri et al., Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code, CHEM P LETT, 348(1-2), 2001, pp. 131-138
Modeling physisorption with the ONIOM method: the case of NH3 at the isolated hydroxyl group of the silica surface
Authors: Roggero, I Civalleri, B Ugliengo, P
Citation: I. Roggero et al., Modeling physisorption with the ONIOM method: the case of NH3 at the isolated hydroxyl group of the silica surface, CHEM P LETT, 341(5-6), 2001, pp. 625-632
Experimental and quantum chemical studies on the adsorption of carbon dioxide on alkali-metal-exchanged ZSM-5 zeolites
Authors: Bonelli, B Civalleri, B Fubini, B Ugliengo, P Arean, CO Garrone, E
Citation: B. Bonelli et al., Experimental and quantum chemical studies on the adsorption of carbon dioxide on alkali-metal-exchanged ZSM-5 zeolites, J PHYS CH B, 104(47), 2000, pp. 10978-10988
First principles calculations of the adsorption of NH3 on a periodic modelof the silica surface
Authors: Civalleri, B Ugliengo, P
Citation: B. Civalleri et P. Ugliengo, First principles calculations of the adsorption of NH3 on a periodic modelof the silica surface, J PHYS CH B, 104(40), 2000, pp. 9491-9499
Structure and energetics of SiO2 polymorphs by quantum-mechanical and semiclassical approaches
Authors: Catti, M Civalleri, B Ugliengo, P
Citation: M. Catti et al., Structure and energetics of SiO2 polymorphs by quantum-mechanical and semiclassical approaches, J PHYS CH B, 104(31), 2000, pp. 7259-7265
H-chabazite with variable Si/Al ratio: stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach
Authors: Ugliengo, P Civalleri, B Zicovich-Wilson, CM Dovesi, R
Citation: P. Ugliengo et al., H-chabazite with variable Si/Al ratio: stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach, CHEM P LETT, 318(1-3), 2000, pp. 247-255
Quantum mechanical ab initio characterization of a simple periodic model of the silica surface
Authors: Civalleri, B Casassa, S Garrone, E Pisani, C Ugliengo, P
Citation: B. Civalleri et al., Quantum mechanical ab initio characterization of a simple periodic model of the silica surface, J PHYS CH B, 103(12), 1999, pp. 2165-2171
Periodic B3-LYP calculations on H-Edingtonites, both alone and interactingwith acetylene
Authors: Ugliengo, P Civalleri, B Dovesi, R Zicovich-Wilson, CM
Citation: P. Ugliengo et al., Periodic B3-LYP calculations on H-Edingtonites, both alone and interactingwith acetylene, PCCP PHYS C, 1(4), 1999, pp. 545-553
Spectroscopic and thermodynamic study of the H-bonding of olefins onto theisolated hydroxyl of amorphous silica
Authors: Garrone, E Barbaglia, A Onida, B Civalleri, B Ugliengo, P
Citation: E. Garrone et al., Spectroscopic and thermodynamic study of the H-bonding of olefins onto theisolated hydroxyl of amorphous silica, PCCP PHYS C, 1(19), 1999, pp. 4649-4654
Cagelike clusters as models for the isolated hydroxyls of silica: Ab initio B3-LYP calculations of the interaction with ammonia
Authors: Civalleri, B Garrone, E Ugliengo, P
Citation: B. Civalleri et al., Cagelike clusters as models for the isolated hydroxyls of silica: Ab initio B3-LYP calculations of the interaction with ammonia, LANGMUIR, 15(18), 1999, pp. 5829-5835
Cage-like clusters as models for the hydroxyls of silica: ab initio calculation of H-1 and Si-29 NMR chemical shifts
Authors: Civalleri, B Garrone, E Ugliengo, P
Citation: B. Civalleri et al., Cage-like clusters as models for the hydroxyls of silica: ab initio calculation of H-1 and Si-29 NMR chemical shifts, CHEM P LETT, 299(5), 1999, pp. 443-450
HCl and HCl-base adducts in silicalite channels as models of acid-base interactions in zeolites: An IR and theoretical study
Authors: Paze, C Civalleri, B Bordiga, S Zecchina, A
Citation: C. Paze et al., HCl and HCl-base adducts in silicalite channels as models of acid-base interactions in zeolites: An IR and theoretical study, J PHYS CH B, 102(52), 1998, pp. 10753-10764
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