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Computational tools for the simulation and analysis of spin-polarized EPR spectra

Abstract:

The EPR spectra of paramagnetic species induced by photoexcitation typically exhibit enhanced absorptive and emissive features resulting from sublevel populations that differ from thermal equilibrium. The populations and the resulting spin polarization of the spectra are dictated by the selectivity of the photophysical process generating the observed state. Simulation of the spin-polarized EPR spectra is crucial in the characterization of both the dynamics of formation of the photoexcited ...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1016/j.jmr.2023.107410

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Role:
Author
ORCID:
0000-0002-6337-9324
Publisher:
Elsevier
Journal:
Journal of Magnetic Resonance More from this journal
Volume:
349
Article number:
107410
Publication date:
2023-02-24
Acceptance date:
2023-02-18
DOI:
ISSN:
1090-7807

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