Paramagnetic NMR chemical shift theory:combined ab initio/density-functional theory method
Abstract In this thesis, the classic Kurland-McGarvey theory for the nuclear magnetic resonance (NMR) chemical shift is presented in a modern framework for paramagnetic systems containing one or more unpaired electrons. First-principles computations are carried out for the NMR shielding tensors in...
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| Format: | Doctoral Thesis |
| Language: | English |
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University of Oulu
2017
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| Online Access: | http://urn.fi/urn:isbn:9789526216850 http://nbn-resolving.de/urn:isbn:9789526216850 |