Phase changes of tris(glycinato)chromium(III) monohydrate crystal systematically studied by thermal analyses, XRPD, FTIR, and Raman combined with ab initio calculations

2022 ◽  
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Author(s):  
J.A.O. Rodrigues ◽  
J.G. Oliveira Neto ◽  
C.C. Santos ◽  
C.E.S. Nogueira ◽  
F.F. de Sousa ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Thermal Analyses ◽  
Phase Changes

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

Ab Initio Calculations of Defects in CdMnSe Semimagnetic Semiconductors

2020 ◽  
Vol 55 (1) ◽  
pp. 108-113
Author(s):  
M. A. Mehrabova ◽  
H. S. Orujov ◽  
N. H. Hasanov ◽  
A. I. Kazimova ◽  
A. A. Abdullayeva
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Semimagnetic Semiconductors
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