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research article
A converse approach to the calculation of NMR shielding tensors
We introduce an alternative approach to the first-principles calculation of NMR shielding tensors. These are obtained from the derivative of the orbital magnetization with respect to the application of a microscopic, localized magnetic dipole. The approach is simple, general, and can be applied to either isolated or periodic systems. Calculated results for simple hydrocarbons, crystalline diamond, and liquid water show very good agreement with established methods and experimental results. (C) 2009 American Institute of Physics. [doi:10.1063/1.3216028]
Type
research article
Authors
Publication date
2009
Published in
Volume
131
Issue
10
Article Number
101101
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
June 29, 2012
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