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...
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| Format: | Book section |
| Sprog: | English |
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Royal Society of Chemistry
2025
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| _version_ | 1826317745263738880 |
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| author | Yates, J |
| author2 | Bryce, DL |
| author_facet | Bryce, DL Yates, J |
| author_sort | Yates, J |
| collection | OXFORD |
| description | 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. |
| first_indexed | 2025-03-11T16:58:47Z |
| format | Book section |
| id | oxford-uuid:f8de7493-b314-48bc-ab07-baaa2137409c |
| institution | University of Oxford |
| language | English |
| last_indexed | 2025-03-11T16:58:47Z |
| publishDate | 2025 |
| publisher | Royal Society of Chemistry |
| record_format | dspace |
| spelling | oxford-uuid:f8de7493-b314-48bc-ab07-baaa2137409c2025-03-04T14:58:22ZFirst-principles calculation of NMR parametersBook sectionhttp://purl.org/coar/resource_type/c_1843uuid:f8de7493-b314-48bc-ab07-baaa2137409cEnglishSymplectic ElementsRoyal Society of Chemistry2025Yates, JBryce, DLIn 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. |
| spellingShingle | Yates, J First-principles calculation of NMR parameters |
| title | First-principles calculation of NMR parameters |
| title_full | First-principles calculation of NMR parameters |
| title_fullStr | First-principles calculation of NMR parameters |
| title_full_unstemmed | First-principles calculation of NMR parameters |
| title_short | First-principles calculation of NMR parameters |
| title_sort | first principles calculation of nmr parameters |
| work_keys_str_mv | AT yatesj firstprinciplescalculationofnmrparameters |