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First-principles calculations of NMR parameters for materials applications

Abstract:

Nuclear magnetic resonance (NMR) is a powerful experimental technique for probing the local environment of nuclei in materials. However, it can be difficult to separate the large number of interactions that are recorded in the resulting spectra. First-principles calculations based on quantum mechanics therefore provide much-needed support for interpreting experimental spectra. In this way, the underlying mechanisms recorded in experimental spectra can be investigated on an atomic level, an...

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Grant:
EP/K503113/1
Funding agency for:
Charlotte Isabella Lynch
Type of award:
DPhil
Level of award:
Doctoral
Awarding institution:
University of Oxford

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