PACCHIONI, GIANFRANCO
PACCHIONI, GIANFRANCO
DIPARTIMENTO DI SCIENZA DEI MATERIALI
Cu atoms and clusters on regular and defect sites of the SiO2 surface. Electronic structure and properties from first principle calculations
1999 Pacchioni, G; Lopez, N; Illas, F
First principle calculations of the optical properties of a neutral oxygen vacancy in Ge-doped silica
1999 Pacchioni, G; Basile, A
Infra-red, electron paramagnetic resonance and x-ray photoemission spectral properties of point defects in silica from first-principle calculations
1999 Pacchioni, G; Vitiello, M
Si-29 solid State NMR of hydroxyl groups in silica from first principle calculations
1999 Casanovas, J; Pacchioni, G; Illas, F
Mechanisms responsible for chemical shifts of core-level binding energies and their relationship to chemical bonding
1999 Bagus, P; Illas, F; Pacchioni, G; Parmigiani, F
Interaction of H-2 with strained rings at the silica surface from ab initio calculations
2000 Lopez, N; Vitiello, M; Illas, F; Pacchioni, G
New bonding mode of CO on stepped MgO surfaces from density functional cluster model calculations
2000 Soave, R; Pacchioni, G
Size-effects in the acetylene cyclotrimerization on supported size-selected Pdn clusters (1≤n≤30)
2000 Abbet, S; Sanchez, A; Heiz, U; Schneider, W; Ferrari, A; Pacchioni, G; Rosch, N
Acetylene cyclotrimerization on supported size-selected Pd(n) clusters (1 ≤ n ≤ 30): One atom is enough!
2000 Abbet, S; Sanchez, A; Heiz, U; Schneider, W; Ferrari, A; Pacchioni, G; Rosch, N
N2- radical anion reversibly formed at the surface of "electron-rich" alkaline-earth oxides
2000 Giamello, E; Paganini, M; Chiesa, M; Murphy, D; Pacchioni, G; Soave, R; Rockenbauer, A
A theoretical study of catalytic coupling of propyne on Cu{111}
2000 Clotet, A; Ricart, J; Illas, F; Pacchioni, G; Lambert, R
Simplified embedding schemes for the quantum-chemical description of neutral and charged point defects in SiO2 and related dielectrics
2000 Erbetta, D; Ricci, D; Pacchioni, G
Nano-assembled Pd catalysts on MgO thin films
2001 Abbet, S; Heiz, U; Ferrari, A; Giordano, L; DI VALENTIN, C; Pacchioni, G
Characteristics of Pd adsorption on the MgO(100) surface: Role of oxygen vacancies
2001 Giordano, L; Goniakowski, J; Pacchioni, G
Pd-1/MgO(100): a model system in nanocatalysis
2002 Abbet, S; Ferrari, A; Giordano, L; Pacchioni, G; Hakkinen, H; Landman, U; Heiz, U
Optical properties of point defects in SiO2 from time-dependent density functional theory
2002 Raghavachari, K; Ricci, D; Pacchioni, G
Chemisorption and reactivity of methanol on MgO thin films
2002 Di Valentin, C; Del Vitto, A; Pacchioni, G; Abbet, S; Worz, A; Judai, K; Heiz, U
Bonding of NO to NiO(100) and NixMg1-xO(100) surfaces: A challenge for theory
2002 DI VALENTIN, C; Pacchioni, G; Bredow, T; Dominguez Ariza, D; Illas, F
Adsorption of CS2 on MgO microcrystals: Formation of a S-doped MgO surface
2002 Scarano, D; Bertarione, S; Zecchina, A; Soave, R; Pacchioni, G
Conversion of NO to N2O on MgO thin films
2002 Di Valentin, C; Pacchioni, G; Abbet, S; Heiz, U