First-principles calculation of NMR parameters
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 w...
| Autor principal: | |
|---|---|
| Otros Autores: | |
| Formato: | Book section |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2025
|
| Sumario: | 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. |
|---|