Molecular models in ab initio studies of solids and surfaces: from ionic crystals and semiconductors to catalysts

1989 ◽  
Vol 89 (1) ◽  
pp. 199-255 ◽  
Author(s):  
Joachim Sauer
Keyword(s):  
Ab Initio ◽  
Ionic Crystals ◽  
Molecular Models

Choice of Computational Techniques and Molecular Models for ab Initio Calculations Pertaining to Solid Silicates

1994 ◽  
Vol 98 (48) ◽  
pp. 12545-12557 ◽  
Author(s):  
Brian J. Teppen ◽  
David M. Miller ◽  
Susan Q. Newton ◽  
Lothar Schafer
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Computational Techniques ◽  
Molecular Models

Infrared Spectra of Hydrogen-Bonded Ionic Crystals:  Ab Initio Study of Mg(OH)2and β-Be(OH)2

2004 ◽  
Vol 108 (36) ◽  
pp. 13632-13637 ◽  
Author(s):  
Piero Ugliengo ◽  
Fabien Pascale ◽  
Mohammadou Mérawa ◽  
Pierre Labéguerie ◽  
Sergio Tosoni ◽  
...  
Keyword(s):  
Ab Initio ◽  
Infrared Spectra ◽  
Ionic Crystals ◽  
Ab Initio Study ◽  
Hydrogen Bonded

Infrared Spectra of Hydrogen-Bonded Ionic Crystals: Ab initio Study of Mg(OH)2 and β-Be(OH)2.

ChemInform ◽  
2004 ◽  
Vol 35 (45) ◽  
Author(s):  
Piero Ugliengo ◽  
Fabien Pascale ◽  
Mohammadou Merawa ◽  
Pierre Labeguerie ◽  
Sergio Tosoni ◽  
...  
Keyword(s):  
Ab Initio ◽  
Infrared Spectra ◽  
Ionic Crystals ◽  
Ab Initio Study ◽  
Hydrogen Bonded

Ab initio calculations of the physical properties of ionic crystals

2004 ◽  
Vol 174 (11) ◽  
pp. 1145 ◽  
Author(s):  
Evgenii G. Maksimov ◽  
Viktor I. Zinenko ◽  
Natal'ya G. Zamkova
Keyword(s):  
Physical Properties ◽  
Ab Initio ◽  
Ionic Crystals
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