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

Cluster model calculations of oxygen vacancies in SiO2and MgO Formation energies, optical transitions and EPR spectra

1997 ◽  
Vol 106 ◽  
pp. 155-172 ◽  
Author(s):  
Gianfranco Pacchioni ◽  
Anna Maria Ferrari ◽  
and Gianluigi Ieranò
Keyword(s):  
Cluster Model ◽  
Oxygen Vacancies ◽  
Epr Spectra ◽  
Optical Transitions ◽  
Model Calculations ◽  
Formation Energies

Vibrational frequencies of halogens adsorbed on Ag (100) based on ab initio cluster model calculations

1986 ◽  
Vol 200 (1-2) ◽  
pp. 47-53 ◽  
Author(s):  
F. Illas ◽  
J. Rubio ◽  
J.M. Ricart ◽  
J.A. Garrido
Keyword(s):  
Ab Initio ◽  
Cluster Model ◽  
Vibrational Frequencies ◽  
Model Calculations

Optical properties of surface and bulk F centers in MgO from ab initio cluster model calculations

1998 ◽  
Vol 108 (18) ◽  
pp. 7835-7841 ◽  
Author(s):  
Francesc Illas ◽  
Gianfranco Pacchioni
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Cluster Model ◽  
Model Calculations ◽  
F Centers

All electron versus pseudopotentials in ab initio chemisorption cluster model calculations

1991 ◽  
Vol 94 (2) ◽  
pp. 1236-1240 ◽  
Author(s):  
Francesc Illas ◽  
Paul S. Bagus
Keyword(s):  
Ab Initio ◽  
Cluster Model ◽  
Model Calculations

Neutral versus ionic interactions in ab initio chemisorption cluster model calculations: halogens on mercury

1989 ◽  
Vol 267 (1-2) ◽  
pp. 243-250 ◽  
Author(s):  
M. Blanco ◽  
J.M. Ricart ◽  
J. Rubio ◽  
F. Illas
Keyword(s):  
Ab Initio ◽  
Cluster Model ◽  
Ionic Interactions ◽  
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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