Computational tools for the simulation and analysis of spin-polarized EPR spectra
<p>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 sel...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
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Elsevier
2023
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| _version_ | 1797109825084063744 |
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| author | Tait, CE Krzyaniak, MD Stoll, S |
| author_facet | Tait, CE Krzyaniak, MD Stoll, S |
| author_sort | Tait, CE |
| collection | OXFORD |
| description | <p>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 state as well as its electronic and structural properties. EasySpin, the simulation toolbox for EPR spectroscopy, now includes extended support for the simulation of the EPR spectra of spin-polarized states of arbitrary spin multiplicity and formed by a variety of different mechanisms, including photoexcited triplet states populated by intersystem crossing, charge recombination or spin polarization transfer, spin-correlated radical pairs created by photoinduced electron transfer, triplet pairs formed by singlet fission and multiplet states arising from photoexcitation in systems containing chromophores and stable radicals. In this paper, we highlight EasySpin’s capabilities for the simulation of spin-polarized EPR spectra on the basis of illustrative examples from the literature in a variety of fields ranging across chemistry, biology, material science and quantum information science.</p> |
| first_indexed | 2024-03-07T07:46:43Z |
| format | Journal article |
| id | oxford-uuid:43d7869c-12d1-42ee-b8c9-212c39a2e071 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T07:46:43Z |
| publishDate | 2023 |
| publisher | Elsevier |
| record_format | dspace |
| spelling | oxford-uuid:43d7869c-12d1-42ee-b8c9-212c39a2e0712023-06-16T12:36:17ZComputational tools for the simulation and analysis of spin-polarized EPR spectraJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:43d7869c-12d1-42ee-b8c9-212c39a2e071EnglishSymplectic ElementsElsevier 2023Tait, CEKrzyaniak, MDStoll, S<p>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 state as well as its electronic and structural properties. EasySpin, the simulation toolbox for EPR spectroscopy, now includes extended support for the simulation of the EPR spectra of spin-polarized states of arbitrary spin multiplicity and formed by a variety of different mechanisms, including photoexcited triplet states populated by intersystem crossing, charge recombination or spin polarization transfer, spin-correlated radical pairs created by photoinduced electron transfer, triplet pairs formed by singlet fission and multiplet states arising from photoexcitation in systems containing chromophores and stable radicals. In this paper, we highlight EasySpin’s capabilities for the simulation of spin-polarized EPR spectra on the basis of illustrative examples from the literature in a variety of fields ranging across chemistry, biology, material science and quantum information science.</p> |
| spellingShingle | Tait, CE Krzyaniak, MD Stoll, S Computational tools for the simulation and analysis of spin-polarized EPR spectra |
| title | Computational tools for the simulation and analysis of spin-polarized EPR spectra |
| title_full | Computational tools for the simulation and analysis of spin-polarized EPR spectra |
| title_fullStr | Computational tools for the simulation and analysis of spin-polarized EPR spectra |
| title_full_unstemmed | Computational tools for the simulation and analysis of spin-polarized EPR spectra |
| title_short | Computational tools for the simulation and analysis of spin-polarized EPR spectra |
| title_sort | computational tools for the simulation and analysis of spin polarized epr spectra |
| work_keys_str_mv | AT taitce computationaltoolsforthesimulationandanalysisofspinpolarizedeprspectra AT krzyaniakmd computationaltoolsforthesimulationandanalysisofspinpolarizedeprspectra AT stolls computationaltoolsforthesimulationandanalysisofspinpolarizedeprspectra |