scholarly journals Thermodynamic stability of various phases of zinc tin oxides from ab initio calculations

2013 ◽  
Vol 1 (39) ◽  
pp. 6364 ◽  
Author(s):  
Joohwi Lee ◽  
Seung-Cheol Lee ◽  
Cheol Seong Hwang ◽  
Jung-Hae Choi
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Thermodynamic Stability ◽  
Tin Oxides

scholarly journals Are disulfide bonds resilient to double ionization? Insights from coincidence spectroscopy and ab initio calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (58) ◽  
pp. 35039-35048
Author(s):  
Lautaro R. Varas ◽  
Felipe Fantuzzi ◽  
Lúcia Helena Coutinho ◽  
Rafael B. Bernini ◽  
Marco Antonio Chaer Nascimento ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Thermodynamic Stability ◽  
Disulfide Bonds ◽  
Double Ionization ◽  
Core Shell ◽  
Multiply Charged ◽  
Ionization Processes ◽  
Shell Ionization ◽  
Coincidence Spectroscopy

Disulfide bonds (–S–S–) are severely damaged as a consequence of sulfur core–shell ionization processes, which is related to their low thermodynamic stability in multiply-charged systems.

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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