Silanol as a model for the free hydroxyl of amorphous silica: Ab initio calculations of the interaction with ammonia

1989 ◽  
Vol 224 (1-3) ◽  
pp. A634
Author(s):  
P. Ugliengo ◽  
V.R. Saunders ◽  
E. Garrone
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Amorphous Silica ◽  
Free Hydroxyl

scholarly journals Identification of intrinsic electron trapping sites in bulk amorphous silica from ab initio calculations

2013 ◽  
Vol 109 ◽  
pp. 68-71 ◽  
Author(s):  
Al-Moatasem El-Sayed ◽  
Matthew B. Watkins ◽  
Alexander L. Shluger ◽  
Valeri V. Afanas’ev
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Amorphous Silica ◽  
Electron Trapping ◽  
Trapping Sites

Ab initio calculations on oxygen vacancy defects in strained amorphous silica

2020 ◽  
Vol 29 (4) ◽  
pp. 047103
Author(s):  
Bao-Hua Zhou ◽  
Fu-Jie Zhang ◽  
Xiao Liu ◽  
Yu Song ◽  
Xu Zuo
Keyword(s):  
Oxygen Vacancy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Amorphous Silica ◽  
Vacancy Defects

Grafting of iron on amorphous silica surfaces from ab initio calculations

2020 ◽  
Vol 152 (21) ◽  
pp. 214706 ◽  
Author(s):  
Saber Gueddida ◽  
Michael Badawi ◽  
Sébastien Lebègue
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Amorphous Silica ◽  
Silica Surfaces

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
Sign in / Sign up

Export Citation Format

Share Document