University of Oulu

Vaara, J. (2023). Quantum-Chemical Approach to Nuclear Magnetic Resonance of Paramagnetic Systems. Annales Academiae Scientiarum Fennicae, 2(1), 96–115.

Quantum-chemical approach to nuclear magnetic resonance of paramagnetic systems

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Author: Vaara, Juha1
Organizations: 1University of Oulu
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 2.6 MB)
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Language: English
Published: Suomalainen tiedeakatemia, 2023
Publish Date: 2023-09-20


Nuclear magnetic resonance (NMR) is a central method for investigating the microscopic structure and dynamics of molecules and materials, with numerous applications in science, technology, and medicine. Computational modelling is indispensable in NMR research due to the indirect nature of NMR information and the rich physical phenomenology behind its observables. While NMR is conventionally used to study diamagnetic systems, paramagnetic NMR (pNMR) of electronically open-shell systems is rapidly gaining importance. This inaugural article concerns the methodology and application of computational molecular science to the observables pNMR, including current challenges and outlook for the future.

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Series: Annales Academiae Scientiarum Fennicae
ISSN: 2953-9048
ISSN-E: 2954-1050
ISSN-L: 2953-9048
Issue: 1
Pages: 96 - 115
DOI: 10.57048/aasf.130117
Type of Publication: A1 Journal article – refereed
Field of Science: 116 Chemical sciences
Copyright information: © 2023 Annales Academiae Scientiarum Fennicae. Tämä työ on lisensoitu Creative Commons Nimeä-EiKaupallinen-EiMuutoksia 4.0 Kansainvälinen Julkinen -lisenssillä.