scholarly journals 95Mo nuclear magnetic resonance parameters of molybdenum hexacarbonyl from density functional theory: appraisal of computational and geometrical parameters

2011 ◽  
Vol 13 (43) ◽  
pp. 19471 ◽  
Author(s):  
Jérôme Cuny ◽  
Kateryna Sykina ◽  
Bruno Fontaine ◽  
Laurent Le Pollès ◽  
Chris J. Pickard ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Density Functional ◽  
Geometrical Parameters ◽  
Molybdenum Hexacarbonyl ◽  
Functional Theory ◽  
Resonance Parameters ◽  
Theory Appraisal ◽  
Magnetic Resonance Parameters

scholarly journals A multi-nuclear magnetic resonance and density functional theory investigation of epitaxially grown InGaP2

2016 ◽  
Vol 18 (31) ◽  
pp. 21296-21304 ◽  
Author(s):  
P. J. Knijn ◽  
P. J. M. van Bentum ◽  
C. M. Fang ◽  
G. J. Bauhuis ◽  
G. A. de Wijs ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Density Functional ◽  
Nmr Spectra ◽  
Functional Theory ◽  
Dft Modelling ◽  
Nuclear Magnetic

NMR spectra of InGaP2, dependent on coordination and disorder. Experimental (left) and DFT modelling (right).

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