Understanding CO2 Adsorption in CuBTC MOF: Comparing Combined DFT–ab Initio Calculations with Microcalorimetry Experiments

2011 ◽  
Vol 115 (36) ◽  
pp. 17925-17933 ◽  
Author(s):  
Lukáš Grajciar ◽  
Andrew D. Wiersum ◽  
Philip L. Llewellyn ◽  
Jong-San Chang ◽  
Petr Nachtigall
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Co2 Adsorption

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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