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- W2078288941 endingPage "105" @default.
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- W2078288941 abstract "An overview is given of the recent development and use of density functional methods in nuclear magnetic resonance (NMR) chemical-shift calculations. The available density functional theory (DFT) methods are discussed, and examples for their validation and application are given. Relativistic effects are also considered, with an emphasis on spin–orbit coupling. The systems discussed range from transition-metal complexes and clusters via biological systems and fullerenes to weakly bound van der Waals molecules. DFT results not published previously comprise spin–orbit effects on 31P chemical shifts in phosphorus halides, the orientation of the 31P-shift tensor in Ru4(PPh)(CO)13, δ(95Mo) data, 13C and endohedral chemical shifts for fullerenes and for C60H36, as well as the shielding surface of the Ne2 molecule. © 1999 John Wiley & Sons, Inc. J Comput Chem 20: 91–105, 1999" @default.
- W2078288941 created "2016-06-24" @default.
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- W2078288941 creator A5089111876 @default.
- W2078288941 creator A5090659055 @default.
- W2078288941 date "1999-01-15" @default.
- W2078288941 modified "2023-10-16" @default.
- W2078288941 title "The DFT route to NMR chemical shifts" @default.
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