Book section : Chapter

First-principles calculation of NMR parameters

Abstract:: In principle, NMR experiments provide a wealth of information on the structure and dynamics of materials. But how does one access this information? In some cases experience has led to empirical rules which can provide a qualitative interpretation. However, for precise predictions of NMR parameters we must look to first-principles techniques: methods which use only the assumptions of fundamental physics.

Publication status:: Published

Peer review status:: Peer reviewed

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APA Style

Yates, J. (2025). First-principles calculation of NMR parameters. In D. L. Bryce (Ed.), Modern NMR Crystallography: Concepts and Applications (1st ed., pp. 61–95). Royal Society of Chemistry.

MLA Style

Yates, J. “First-Principles Calculation of NMR Parameters.” Modern NMR Crystallography: Concepts and Applications, edited by DL Bryce, 1st ed., Royal Society of Chemistry, 2025, pp. 61–95.

Chicago Style

Yates, J. 2025. “First-Principles Calculation of NMR Parameters.” In Modern NMR Crystallography: Concepts and Applications, edited by DL Bryce, 1st ed., 61–95. New Developments in NMR. Royal Society of Chemistry.
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Publisher copy:: 10.1039/9781837673179-00061

Authors

+ Yates, J More by this author

Institution:: University of Oxford
Division:: MPLS
Department:: Materials
Oxford college:: St Edmund Hall
Role:: Author
ORCID:: 0000-0002-1896-0101

Contributors

Role:: Editor

Publisher:: Royal Society of Chemistry
Host title:: Modern NMR Crystallography: Concepts and Applications
Pages:: 61-95
Chapter number:: 4
Series:: New Developments in NMR
Series number:: 36
Place of publication:: London
Publication date:: 2025-03-31
Edition:: 1
DOI:: 10.1039/9781837673179-00061
EISSN:: 2044-2548
ISSN:: 2044-253X
EISBN:: 9781837673179
ISBN:: 9781837670666

Language:: English
Subtype:: Chapter
Pubs id:: 2074527
Local pid:: pubs:2074527
Deposit date:: 2025-01-05

Terms of use

Copyright holder:: Royal Society of Chemistry
Copyright date:: 2025
Rights statement:: © The Royal Society of Chemistry 2025.

Licence:: Terms and Conditions of Use for Oxford University Research Archive

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