Ab Initio Calculations of the17O NMR Chemical Shift of Hydronium and Dihydroxonium Ions in Their Fluoroborates:  Comparison with Experiment

1999 ◽  
Vol 103 (6) ◽  
pp. 754-761 ◽  
Author(s):  
Dan Fǎrcaşiu ◽  
Dan Hâncu
Keyword(s):  
Chemical Shift ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Nmr Chemical Shift ◽  
Comparison With Experiment

Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals

2009 ◽  
Author(s):  
Satoshi Yokojima ◽  
Qi Gao ◽  
Shinichiro Nakamura ◽  
Dong-Qing Wei ◽  
Xi-Jun Wang
Keyword(s):  
Chemical Shift ◽  
Ab Initio ◽  
Molecular Orbitals ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations

Electronic Structure of Noncentrosymmetric α-GeO2 with Oxygen Vacancy: Ab Initio Calculations and Comparison with Experiment

2014 ◽  
Vol 118 (7) ◽  
pp. 3644-3650 ◽  
Author(s):  
V. V. Atuchin ◽  
V. V. Kaichev ◽  
I. V. Korolkov ◽  
A. A. Saraev ◽  
I. B. Troitskaia ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Comparison With Experiment
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