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Calculation of indirect nuclear spin–spin coupling constants within the regular approximation for relativistic effects

✍ Scribed by Filatov, Michael; Cremer, Dieter

Book ID
115504151
Publisher
American Institute of Physics
Year
2004
Tongue
English
Weight
429 KB
Volume
120
Category
Article
ISSN
0021-9606

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## Abstract We present calculations of indirect nuclear spin–spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear‐scaling techniques in the evaluation of the Coulomb and exchange‐cor