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Results: 1-25 | 26-50 | 51-56
Results: 1-25/56
Electronic structure and reactivity of the F-S(H)(+) defect center at the MgO (001) surface
Authors: Soave, R Ferrari, AM Pacchioni, G
Citation: R. Soave et al., Electronic structure and reactivity of the F-S(H)(+) defect center at the MgO (001) surface, J PHYS CH B, 105(40), 2001, pp. 9798-9804
Electronic structure of defect centers P1, P2, and P4 in P-doped SiO2
Authors: Pacchioni, G Erbetta, D Ricci, D Fanciulli, M
Citation: G. Pacchioni et al., Electronic structure of defect centers P1, P2, and P4 in P-doped SiO2, J PHYS CH B, 105(26), 2001, pp. 6097-6102
Reductive activation of the nitrogen molecule at the surface of "electron-rich" MgO and CaO. The N-2(-) surface adsorbed radical ion
Authors: Chiesa, M Giamello, E Murphy, DM Pacchioni, G Paganini, MC Soave, R Sojka, Z
Citation: M. Chiesa et al., Reductive activation of the nitrogen molecule at the surface of "electron-rich" MgO and CaO. The N-2(-) surface adsorbed radical ion, J PHYS CH B, 105(2), 2001, pp. 497-505
Vibrational frequencies of CO adsorbed on silica supported Mo atoms from density functional calculations
Authors: Lopez, N Illas, F Pacchioni, G
Citation: N. Lopez et al., Vibrational frequencies of CO adsorbed on silica supported Mo atoms from density functional calculations, J MOL CAT A, 170(1-2), 2001, pp. 175-186
Electronic structure of the paramagnetic boron oxygen hole center in B-doped SiO2 - art. no. 155201
Authors: Pacchioni, G Vezzoli, M Fanciulli, M
Citation: G. Pacchioni et al., Electronic structure of the paramagnetic boron oxygen hole center in B-doped SiO2 - art. no. 155201, PHYS REV B, 6415(15), 2001, pp. 5201
Characteristics of Pd adsorption on the MgO(100) surface: Role of oxygen vacancies - art. no. 075417
Authors: Giordano, L Goniakowski, J Pacchioni, G
Citation: L. Giordano et al., Characteristics of Pd adsorption on the MgO(100) surface: Role of oxygen vacancies - art. no. 075417, PHYS REV B, 6407(7), 2001, pp. 5417
Theoretical description of hole localization in a quartz Al center: The importance of exact electron exchange - art. no. 054102
Authors: Pacchioni, G Frigoli, F Ricci, D Weil, JA
Citation: G. Pacchioni et al., Theoretical description of hole localization in a quartz Al center: The importance of exact electron exchange - art. no. 054102, PHYS REV B, 6305(5), 2001, pp. 4102
Theoretical characterization of charge-transfer reactions between N-2 and O-2 molecules and paramagnetic oxygen vacancies on the MgO surface
Authors: Ferrari, AM Soave, R D'Ercole, A Pisani, C Giamello, E Pacchioni, G
Citation: Am. Ferrari et al., Theoretical characterization of charge-transfer reactions between N-2 and O-2 molecules and paramagnetic oxygen vacancies on the MgO surface, SURF SCI, 479(1-3), 2001, pp. 83-97
Cluster and periodic ab initio calculations on the adsorption of CO2 on the SnO2(110) surface
Authors: Melle-Franco, M Pacchioni, G Chadwick, AV
Citation: M. Melle-franco et al., Cluster and periodic ab initio calculations on the adsorption of CO2 on the SnO2(110) surface, SURF SCI, 478(1-2), 2001, pp. 25-34
Electronic structure and magnetic moments of Co-4 and Ni-4 clusters supported on the MgO(001) surface
Authors: Giordano, L Pacchioni, G Ferrari, AM Illas, F Rosch, N
Citation: L. Giordano et al., Electronic structure and magnetic moments of Co-4 and Ni-4 clusters supported on the MgO(001) surface, SURF SCI, 473(3), 2001, pp. 213-226
Cu, Ag, and Au atoms adsorbed on TiO2(110): cluster and periodic calculations
Authors: Giordano, L Pacchioni, G Bredow, T Sanz, JF
Citation: L. Giordano et al., Cu, Ag, and Au atoms adsorbed on TiO2(110): cluster and periodic calculations, SURF SCI, 471(1-3), 2001, pp. 21-31
The competition between chemical bonding and magnetism in the adsorption of atomic Ni on MgO(100)
Authors: Markovits, A Skalli, MK Minot, C Pacchioni, G Lopez, N Illas, F
Citation: A. Markovits et al., The competition between chemical bonding and magnetism in the adsorption of atomic Ni on MgO(100), J CHEM PHYS, 115(17), 2001, pp. 8172-8177
Optical properties of peroxy radicals in silica: Multiconfigurational perturbation theory calculations
Authors: Sousa, C de Graaf, C Pacchioni, G
Citation: C. Sousa et al., Optical properties of peroxy radicals in silica: Multiconfigurational perturbation theory calculations, J CHEM PHYS, 114(14), 2001, pp. 6259-6264
Photoabsorption of dioxasilyrane and silanone groups at the surface of silica
Authors: Raghavachari, K Pacchioni, G
Citation: K. Raghavachari et G. Pacchioni, Photoabsorption of dioxasilyrane and silanone groups at the surface of silica, J CHEM PHYS, 114(10), 2001, pp. 4657-4662
Identification of defect sites on MgO(100) thin films by decoration with Pd atoms and studying CO adsorption properties
Authors: Abbet, S Riedo, E Brune, H Heiz, U Ferrari, AM Giordano, L Pacchioni, G
Citation: S. Abbet et al., Identification of defect sites on MgO(100) thin films by decoration with Pd atoms and studying CO adsorption properties, J AM CHEM S, 123(25), 2001, pp. 6172-6178
N-2(-) radical anion reversibly formed at the surface of "electron-rich" alkaline-earth oxides
Authors: Giamello, E Paganini, MC Chiesa, M Murphy, DM Pacchioni, G Soave, R Rockenbauer, A
Citation: E. Giamello et al., N-2(-) radical anion reversibly formed at the surface of "electron-rich" alkaline-earth oxides, J PHYS CH B, 104(9), 2000, pp. 1887-1890
Role of surface defects in the activation of supported metals: A quantum-chemical study of acetylene cyclotrimerization on Pd-1/MgO
Authors: Ferrari, AM Giordano, L Rosch, N Heiz, U Abbet, S Sanchez, A Pacchioni, G
Citation: Am. Ferrari et al., Role of surface defects in the activation of supported metals: A quantum-chemical study of acetylene cyclotrimerization on Pd-1/MgO, J PHYS CH B, 104(45), 2000, pp. 10612-10617
Mechanisms of proton formation from interaction of H-2 with E ' and oxygenvacancy centers in SiO2: Cluster model calculations
Authors: Lopez, N Illas, F Pacchioni, G
Citation: N. Lopez et al., Mechanisms of proton formation from interaction of H-2 with E ' and oxygenvacancy centers in SiO2: Cluster model calculations, J PHYS CH B, 104(23), 2000, pp. 5471-5477
Ab initio theory of point defects in oxide materials: structure, properties, chemical reactivity
Authors: Pacchioni, G
Citation: G. Pacchioni, Ab initio theory of point defects in oxide materials: structure, properties, chemical reactivity, SOLID ST SC, 2(2), 2000, pp. 161-179
H-2 cracking at SiO2 defect centers
Authors: Vitiello, M Lopez, N Illas, F Pacchioni, G
Citation: M. Vitiello et al., H-2 cracking at SiO2 defect centers, J PHYS CH A, 104(20), 2000, pp. 4674-4684
Modification of structural and chemisorption properties of small palladiumclusters supported on the MgO(001) surface from density functional calculations
Authors: Neyman, KM Rosch, N Pacchioni, G
Citation: Km. Neyman et al., Modification of structural and chemisorption properties of small palladiumclusters supported on the MgO(001) surface from density functional calculations, APP CATAL A, 191(1-2), 2000, pp. 3-13
Quantum chemistry of oxide surfaces: From CO chemisorption to the identification of the structure and nature of point defects on MgO
Authors: Pacchioni, G
Citation: G. Pacchioni, Quantum chemistry of oxide surfaces: From CO chemisorption to the identification of the structure and nature of point defects on MgO, SURF REV L, 7(3), 2000, pp. 277-306
Paramagnetic centers in Ge-doped silica: A first-principles study
Authors: Pacchioni, G Mazzeo, C
Citation: G. Pacchioni et C. Mazzeo, Paramagnetic centers in Ge-doped silica: A first-principles study, PHYS REV B, 62(9), 2000, pp. 5452-5460
Charge transfer and charge conversion of K and N defect centers in Si3N4
Authors: Pacchioni, G Erbetta, D
Citation: G. Pacchioni et D. Erbetta, Charge transfer and charge conversion of K and N defect centers in Si3N4, PHYS REV B, 61(22), 2000, pp. 15005-15010
CO adsorption on SnO2(110): cluster and periodic ab initio calculations
Authors: Melle-Franco, M Pacchioni, G
Citation: M. Melle-franco et G. Pacchioni, CO adsorption on SnO2(110): cluster and periodic ab initio calculations, SURF SCI, 461(1-3), 2000, pp. 54-66
Risultati: 1-25 | 26-50 | 51-56