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research article

A converse approach to the calculation of NMR shielding tensors

Thonhauser, T.
•
Ceresoli, D.
•
Mostofi, A. A.
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2009
Journal of Chemical Physics

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]

  • Details
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Type
research article
DOI
10.1063/1.3216028
Author(s)
Thonhauser, T.
Ceresoli, D.
Mostofi, A. A.
Marzari, N.  
Resta, R.
Vanderbilt, D.
Date Issued

2009

Published in
Journal of Chemical Physics
Volume

131

Issue

10

Article Number

101101

Subjects

chemical-shifts

•

ab-initio

•

liquid water

•

systems

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
THEOS  
Available on Infoscience
June 29, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/83023
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