Ab Initio Calculations of Structural Evolution and Conductance of Benzene-1,4-dithiol on Gold Leads

ACS Nano ◽  
2011 ◽  
Vol 5 (2) ◽  
pp. 795-804 ◽  
Author(s):  
Renato Borges Pontes ◽  
Alexandre Reily Rocha ◽  
Stefano Sanvito ◽  
Adalberto Fazzio ◽  
Antônio José Roque da Silva
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Ab Initio Calculations ◽  
Ab Initio ◽  
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Vol 91 (23) ◽  
pp. 231915 ◽  
Author(s):  
James E. Saal ◽  
Shunli Shang ◽  
Zi-Kui Liu
Keyword(s):  
Boron Carbide ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Structural Evolution

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

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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 ◽  
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Millimetre Wave ◽  
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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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