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ChemInform Abstract: Chemical Shift Computations on a Crystallographic Basis: Some Reflections and Comments

✍ Scribed by Robin K. Harris; Paul Hodgkinson; Chris J. Pickard; Jonathan R. Yates; Vadim Zorin

Publisher
John Wiley and Sons
Year
2008
Weight
15 KB
Volume
39
Category
Article
ISSN
0931-7597

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✦ Synopsis

Abstract

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a β€œFull Text” option. The original article is trackable via the β€œReferences” option.

πŸ“œ SIMILAR VOLUMES

Chemical shift computations on a crystal
Chemical shift computations on a crystallographic basis: some reflections and comments
✍ Robin K. Harris; Paul Hodgkinson; Chris J. Pickard; Jonathan R. Yates; Vadim Zor πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 391 KB

Computations for chemical shifts of molecular organic compounds using the gauge-including projector augmented wave method and the NMR-CASTEP code are reviewed. The methods are briefly introduced, and some general aspects involving the sources of uncertainty in the results are explored. The limitatio