Thesis
Influence of spin-orbit coupling on solid-state NMR parameters
- Abstract:
-
Nuclear magnetic resonance is a widely utilised spectroscopic technique for the structural determination of molecules and solids. The development of density functional theory methods have allowed for the computation of many nuclear magnetic resonance parameters, supporting experimental studies. Heavy atoms introduce additional difficulties, that currently, are typically ignored. They require a fully relativistic treatment to include the effects of spin-orbit coupling, which ultimately dict...
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Authors
Contributors
+ Yates, J
Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Sub department:
Materials
Oxford college:
St Edmund Hall
Role:
Supervisor
Funding
+ Engineering and Physical Sciences Research Council
More from this funder
Funder identifier:
https://ror.org/0439y7842
Funding agency for:
Dean, A
Programme:
Theory and Modelling in Chemical Sciences
Bibliographic Details
- Type of award:
- DPhil
- Level of award:
- Doctoral
- Awarding institution:
- University of Oxford
- DOI:
Item Description
- Language:
-
English
- Keywords:
- Subjects:
- Deposit date:
-
2024-03-05
Terms of use
- Copyright holder:
- Dean, A
- Copyright date:
- 2023
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