The DFT route to NMR chemical shifts
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BοΏ½hl, Michael; Kaupp, Martin; Malkina, Olga L.; Malkin, Vladimir G.
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Article
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1999
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John Wiley and Sons
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English
β 300 KB
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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