scholarly journals Calibration of 57Fe isomer shift from ab initio calculations: can theory and experiment reach an agreement?

2010 ◽  
Vol 12 (11) ◽  
pp. 2758 ◽  
Author(s):  
Reshmi Kurian ◽  
Michael Filatov
Keyword(s):  
Ab Initio Calculations ◽  
Isomer Shift ◽  
Ab Initio ◽  
Theory And Experiment

scholarly journals How to link theory and experiment for single-chain magnets beyond the Ising model: magnetic properties modeled from ab initio calculations of molecular fragments

2019 ◽  
Vol 10 (40) ◽  
pp. 9189-9202 ◽  
Author(s):  
Michael Böhme ◽  
Winfried Plass
Keyword(s):  
Magnetic Properties ◽  
Ising Model ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Single Chain ◽  
Molecular Fragments ◽  
Link Theory ◽  
Theory And Experiment ◽  
Single Chain Magnets ◽  
Magnetic Chains

Properties of 1D periodic magnetic chains can be described on the basis of results from ab initio multi-reference calculations performed for individual spin centers, which provides a basis for investigations on their dynamic magnetic properties.

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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