QM/MM calculation of protein magnetic shielding tensors with generalized hybrid-orbital method: A GIAO approach

2011 ◽  
Vol 13 (32) ◽  
pp. 14490 ◽  
Author(s):  
Yoshinobu Akinaga ◽  
Jaewoon Jung ◽  
Seiichiro Ten-no
Keyword(s):  
Magnetic Shielding ◽  
Orbital Method ◽  
Hybrid Orbital ◽  
Shielding Tensors

Nitrogen-15 nuclear magnetic shielding tensors in nitrite and nitrate ion. Experimental and theoretical determinations

1994 ◽  
Vol 219 (5-6) ◽  
pp. 491-496 ◽  
Author(s):  
Patrick J. Barrie ◽  
Christopher J. Groombridge ◽  
Joan Mason ◽  
Elaine A. Moore
Keyword(s):  
Magnetic Shielding ◽  
Nitrate Ion ◽  
Shielding Tensors ◽  
Nuclear Magnetic Shielding Tensors ◽  
Nuclear Magnetic

scholarly journals Solid-state NMR measurements and DFT calculations of the magnetic shielding tensors of protons of water trapped in barium chlorate monohydrate

RSC Advances ◽  
2014 ◽  
Vol 4 (99) ◽  
pp. 56248-56258 ◽  
Author(s):  
Diego Carnevale ◽  
Sharon E. Ashbrook ◽  
Geoffrey Bodenhausen
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Magic Angle Spinning ◽  
Magnetic Shielding ◽  
Magic Angle ◽  
Solid State Nmr Spectroscopy ◽  
Shielding Tensors ◽  
Angle Spinning

The magnetic shielding tensors of protons of water in barium chlorate monohydrate are investigated by means of solid-state NMR spectroscopy, both for static powders and under magic-angle spinning conditions.

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