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Calculation of NMR and EPR Parameters (Theory and Applications) || Interpretation of Indirect Nuclear Spin-Spin Coupling Constants

✍ Scribed by Kaupp, Martin; Bühl, Michael; Malkin, Vladimir G.

Book ID
126611335
Publisher
Wiley-VCH Verlag GmbH & Co. KGaA
Year
2004
Weight
365 KB
Category
Article
ISBN
3527307796

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The Calculation of Indirect Nuclear Spin
The Calculation of Indirect Nuclear Spin–Spin Coupling Constants in Large Molecules
✍ Mark A. Watson; Paweł Sałek; Peter Macak; Michał Jaszuński; Trygve Helgaker 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 372 KB 👁 1 views

## 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