Density Functional Study of17O NMR Chemical Shift and Nuclear Quadrupole Coupling Tensors in Oxyheme Model Complexes

2000 ◽  
Vol 104 (21) ◽  
pp. 5200-5208 ◽  
Author(s):  
Martin Kaupp ◽  
Carme Rovira ◽  
Michele Parrinello
Keyword(s):  
Chemical Shift ◽  
Density Functional ◽  
Functional Study ◽  
Nmr Chemical Shift ◽  
Model Complexes ◽  
Density Functional Study ◽  
Quadrupole Coupling ◽  
Nuclear Quadrupole

The backbone 15N chemical shift tensor of the gramicidin channel. A molecular dynamics and density functional study

1995 ◽  
Vol 239 (1-3) ◽  
pp. 186-194 ◽  
Author(s):  
Thomas B. Woolf ◽  
Vladimir G. Malkin ◽  
Olga L. Malkina ◽  
Dennis R. Salahub ◽  
Benoît Roux
Keyword(s):  
Molecular Dynamics ◽  
Chemical Shift ◽  
Density Functional ◽  
Functional Study ◽  
Chemical Shift Tensor ◽  
Density Functional Study ◽  
Gramicidin Channel

scholarly journals Effect of the number of nitrogen dopants on the electronic and magnetic properties of graphitic and pyridinic N-doped graphene – a density-functional study

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18371-18380
Author(s):  
Erik Bhekti Yutomo ◽  
Fatimah Arofiati Noor ◽  
Toto Winata
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Electronic And Magnetic Properties ◽  
Doped Graphene ◽  
Dopant Atoms ◽  
Pyridinic N

The number of dopant atoms is a parameter that can effectively tune the electronic and magnetic properties of graphitic and pyridinic N-doped graphene.

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