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ChemInform Abstract: Ab initio Calculations of the NMR Chemical Shift

โœ Scribed by A. C. DE DIOS


Publisher
John Wiley and Sons
Year
2010
Weight
24 KB
Volume
28
Category
Article
ISSN
0931-7597

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Ab-initio Study of NMR Chemical Shifts o
โœ Daniel Sebastiani; Michele Parrinello ๐Ÿ“‚ Article ๐Ÿ“… 2002 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 113 KB ๐Ÿ‘ 1 views

We present a theoretical investigation of the hydrogen nuclear magnetic resonance (NMR) chemical shift and the magnetic susceptibility of normal and supercritical water using a recently developed ab initio approach in the framework of density functional perturbation theory. The results are in very g