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Results: 1-17 |
Results: 17
Hydroxyls nests in defective silicalites and strained structures derived upon dehydroxylation: vibrational properties and theoretical modelling
Authors: Bordiga, S Ugliengo, P Damin, A Lamberti, C Spoto, G Zecchina, A Spano, G Buzzoni, R Dalloro, L Rivetti, F
Citation: S. Bordiga et al., Hydroxyls nests in defective silicalites and strained structures derived upon dehydroxylation: vibrational properties and theoretical modelling, TOP CATAL, 15(1), 2001, pp. 43-52
F center in LiF: A quantum mechanical ab initio investigation of the hyperfine interaction between the unpaired electron at the vacancy and its firstseven neighbors - art. no. 235102
Authors: Mallia, G Orlando, R Roetti, C Ugliengo, P Dovesi, R
Citation: G. Mallia et al., F center in LiF: A quantum mechanical ab initio investigation of the hyperfine interaction between the unpaired electron at the vacancy and its firstseven neighbors - art. no. 235102, PHYS REV B, 6323(23), 2001, pp. 5102
CO/MgO(001) at different CO coverages: a periodic ab initio Hartree-Fock and B3-LYP study
Authors: Damin, A Dovesi, R Zecchina, A Ugliengo, P
Citation: A. Damin et al., CO/MgO(001) at different CO coverages: a periodic ab initio Hartree-Fock and B3-LYP study, SURF SCI, 479(1-3), 2001, pp. 255-272
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
Characterisation of defective silicalites
Authors: Bordiga, S Roggero, I Ugliengo, P Zecchina, A Bolis, V Artioli, G Buzzoni, R Marra, G Rivetti, F Spano, G Lamberti, C
Citation: S. Bordiga et al., Characterisation of defective silicalites, J CHEM S DA, (21), 2000, pp. 3921-3929
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 chemical calculations and experimental evidence for O-bonding of carbon monoxide to alkali metal cations in zeolites
Authors: Ugliengo, P Garrone, E Ferrari, AM Zecchina, A Arean, CO
Citation: P. Ugliengo et al., Quantum chemical calculations and experimental evidence for O-bonding of carbon monoxide to alkali metal cations in zeolites, J PHYS CH B, 103(23), 1999, pp. 4839-4846
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
A quantum mechanical periodic ab initio approach to materials science: theCRYSTAL program
Authors: Orlando, R Dovesi, R Ugliengo, P Roetti, C Saunders, VR
Citation: R. Orlando et al., A quantum mechanical periodic ab initio approach to materials science: theCRYSTAL program, INT J INORG, 1(2), 1999, pp. 147-155
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
Ab initio conformational study of the phenylisoserine side chain of paclitaxel
Authors: Milanesio, M Ugliengo, P Viterbo, D Appendino, G
Citation: M. Milanesio et al., Ab initio conformational study of the phenylisoserine side chain of paclitaxel, J MED CHEM, 42(2), 1999, pp. 291-299
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
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