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NMR crystallography: the use of chemical shifts

✍ Scribed by Robin K. Harris

Book ID
113912778
Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
877 KB
Volume
6
Category
Article
ISSN
1293-2558

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The DFT route to NMR chemical shifts
The DFT route to NMR chemical shifts
✍ BοΏ½hl, Michael; Kaupp, Martin; Malkina, Olga L.; Malkin, Vladimir G. πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 300 KB πŸ‘ 2 views

An overview is given of the recent development and use of Ε½ . density functional methods in nuclear magnetic resonance NMR chemical-shift Ε½ . calculations. The available density functional theory DFT methods are discussed, and examples for their validation and application are given. Relativistic eff