All electron versus pseudopotentials in ab initio chemisorption cluster model calculations

Francesc Illas; Paul S. Bagus

doi:10.1063/1.460032

All electron versus pseudopotentials in ab initio chemisorption cluster model calculations

The Journal of Chemical Physics ◽

10.1063/1.460032 ◽

1991 ◽

Vol 94 (2) ◽

pp. 1236-1240 ◽

Cited By ~ 23

Author(s):

Francesc Illas ◽

Paul S. Bagus

Keyword(s):

Ab Initio ◽

Cluster Model ◽

Model Calculations

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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

Journal of the American Chemical Society ◽

10.1021/ja00101a038 ◽

1994 ◽

Vol 116 (22) ◽

pp. 10152-10158 ◽

Cited By ~ 221

Author(s):

Gianfranco Pacchioni ◽

Josep M. Ricart ◽

Francesc Illas

Keyword(s):

Ab Initio ◽

Cluster Model ◽

Probe Molecules ◽

Model Calculations

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

Physical Chemistry Chemical Physics ◽

10.1039/b100531f ◽

2001 ◽

Vol 3 (11) ◽

pp. 2174-2183 ◽

Cited By ~ 61

Author(s):

Kristine Pierloot ◽

Annelies Delabie ◽

Marijke H. Groothaert ◽

Robert A. Schoonheydt

Keyword(s):

Ab Initio ◽

Cluster Model ◽

Epr Spectra ◽

Model Calculations

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On the accurate prediction of the optical absorption energy of F-centers in MgO from explicitly correlated ab initio cluster model calculations

The Journal of Chemical Physics ◽

10.1063/1.1381011 ◽

2001 ◽

Vol 115 (3) ◽

pp. 1435-1439 ◽

Cited By ~ 42

Author(s):

Carmen Sousa ◽

Francesc Illas

Keyword(s):

Optical Absorption ◽

Ab Initio ◽

Cluster Model ◽

Accurate Prediction ◽

Model Calculations ◽

Absorption Energy ◽

Explicitly Correlated ◽

F Centers

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

Journal of Electroanalytical Chemistry ◽

10.1016/0022-0728(86)90044-6 ◽

1986 ◽

Vol 200 (1-2) ◽

pp. 47-53 ◽

Cited By ~ 17

Author(s):

F. Illas ◽

J. Rubio ◽

J.M. Ricart ◽

J.A. Garrido

Keyword(s):

Ab Initio ◽

Cluster Model ◽

Vibrational Frequencies ◽

Model Calculations

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

The Journal of Chemical Physics ◽

10.1063/1.476220 ◽

1998 ◽

Vol 108 (18) ◽

pp. 7835-7841 ◽

Cited By ~ 69

Author(s):

Francesc Illas ◽

Gianfranco Pacchioni

Keyword(s):

Optical Properties ◽

Ab Initio ◽

Cluster Model ◽

Model Calculations ◽

F Centers

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Taking into account non-dynamical correlation effects in ab initio chemisorption cluster model calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(89)87026-5 ◽

1989 ◽

Vol 202 ◽

pp. 315-324 ◽

Cited By ~ 7

Author(s):

F. Illas ◽

J. Rubio ◽

M. Bachs ◽

J.M. Ricart

Keyword(s):

Ab Initio ◽

Cluster Model ◽

Correlation Effects ◽

Dynamical Correlation ◽

Model Calculations

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Ab initio cluster model calculations on the vibrational frequencies of TeO2 glass

Journal of Non-Crystalline Solids ◽

10.1016/s0022-3093(96)00423-1 ◽

1996 ◽

Vol 204 (3) ◽

pp. 243-252 ◽

Cited By ~ 53

Author(s):

Takashi Uchino ◽

Toshinobu Yoko

Keyword(s):

Ab Initio ◽

Cluster Model ◽

Vibrational Frequencies ◽

Model Calculations

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

Journal of Electroanalytical Chemistry ◽

10.1016/0022-0728(89)80252-9 ◽

1989 ◽

Vol 267 (1-2) ◽

pp. 243-250 ◽

Cited By ~ 21

Author(s):

M. Blanco ◽

J.M. Ricart ◽

J. Rubio ◽

F. Illas

Keyword(s):

Ab Initio ◽

Cluster Model ◽

Ionic Interactions ◽

Model Calculations

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

The Journal of Chemical Physics ◽

10.1063/1.472284 ◽

1996 ◽

Vol 105 (10) ◽

pp. 4140-4150 ◽

Cited By ~ 18

Author(s):

Takashi Uchino ◽

Toshinobu Yoko

Keyword(s):

Ab Initio ◽

Cluster Model ◽

Boson Peak ◽

Model Calculations ◽

B2o3 Glass

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The role of d electrons in ab initio chemisorption cluster model calculations. Atomic hydrogen on Cu(100) and Ag(100)

Solid State Communications ◽

10.1016/0038-1098(88)90347-x ◽

1988 ◽

Vol 65 (7) ◽

pp. 605-608 ◽

Cited By ~ 7

Author(s):

F. Illas ◽

J. Rubio ◽

J.M. Ricart

Keyword(s):

Ab Initio ◽

Atomic Hydrogen ◽

Cluster Model ◽

Model Calculations

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