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Encyclopedia of Magnetic Resonance || Relativistic Computation of NMR Shieldings and Spin-Spin Coupling Constants

✍ Scribed by Harris, Robin K.


Book ID
120388531
Publisher
John Wiley & Sons, Ltd
Year
2007
Weight
832 KB
Category
Article
ISBN-13
9780470034590

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πŸ“œ SIMILAR VOLUMES


Relativistic DFT calculation of 99Ru NMR
✍ Alessandro Bagno; Marcella Bonchio πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 154 KB

The nuclear shielding of (99)Ru in a wide variety of complexes was investigated computationally by DFT methods, including relativistic effects (by means of the Pauli and ZORA approximations), up to spin-orbit coupling and Slater all-electron or frozen-core basis sets. Mononuclear complexes, a trinuc