Ab Initio Cluster Model Calculations on the Chemisorption of CO2 and SO2 Probe Molecules on MgO and CaO (100) Surfaces. A Theoretical Measure of Oxide Basicity

1994 ◽  
Vol 116 (22) ◽  
pp. 10152-10158 ◽  
Author(s):  
Gianfranco Pacchioni ◽  
Josep M. Ricart ◽  
Francesc Illas
Keyword(s):  
Ab Initio ◽  
Cluster Model ◽  
Probe Molecules ◽  
Model Calculations

A reinterpretation of the EPR spectra of Cu(II) in zeolites A, Y and ZK4, based on ab initio cluster model calculations

2001 ◽  
Vol 3 (11) ◽  
pp. 2174-2183 ◽  
Author(s):  
Kristine Pierloot ◽  
Annelies Delabie ◽  
Marijke H. Groothaert ◽  
Robert A. Schoonheydt
Keyword(s):  
Ab Initio ◽  
Cluster Model ◽  
Epr Spectra ◽  
Model Calculations

Ab initio cluster model calculations on the boson peak frequencies of B2O3 glass

1996 ◽  
Vol 105 (10) ◽  
pp. 4140-4150 ◽  
Author(s):  
Takashi Uchino ◽  
Toshinobu Yoko
Keyword(s):  
Ab Initio ◽  
Cluster Model ◽  
Boson Peak ◽  
Model Calculations ◽  
B2o3 Glass
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