{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,11,6]],"date-time":"2026-11-06T00:26:21Z","timestamp":1793924781044,"version":"4.8.0"},"reference-count":48,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T00:00:00Z","timestamp":1792108800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001659","name":"German Research Foundation","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100017516","name":"International Max Planck Research School for Chemistry and Physics of Quantum Materials","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100017516","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004189","name":"Max Planck Society","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004189","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000781","name":"European Research Council","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100000781","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Magnetic Resonance"],"published-print":{"date-parts":[[2026,11]]},"DOI":"10.1016\/j.jmr.2026.108180","type":"journal-article","created":{"date-parts":[[2026,10,16]],"date-time":"2026-10-16T15:01:34Z","timestamp":1792162894000},"page":"108180","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"C","title":["SimDyn: A software package for spin dynamics simulations of ENDOR spectra"],"prefix":"10.1016","volume":"392","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6105-8252","authenticated-orcid":false,"given":"A.","family":"Kehl","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6784-7845","authenticated-orcid":false,"given":"M.","family":"Bennati","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.jmr.2026.108180_b1","series-title":"EPR Spectroscopy: Fundamentals and Methods","first-page":"331","article-title":"Hyperfine spectroscopy - ENDOR","author":"Harmer","year":"2018"},{"key":"10.1016\/j.jmr.2026.108180_b2","series-title":"EPR Spectroscopy: Fundamentals and Methods","first-page":"81","article-title":"EPR interactions - Hyperfine couplings","author":"Bennati","year":"2018"},{"issue":"7","key":"10.1016\/j.jmr.2026.108180_b3","doi-asserted-by":"crossref","first-page":"522","DOI":"10.1021\/ar0202565","article-title":"ENDOR of metalloenzymes","volume":"36","author":"Hoffman","year":"2003","journal-title":"Acc. Chem. Res."},{"issue":"6198","key":"10.1016\/j.jmr.2026.108180_b4","doi-asserted-by":"crossref","first-page":"804","DOI":"10.1126\/science.1254910","article-title":"Electronic structure of the oxygen-evolving complex in photosystem II prior to OO bond formation","volume":"345","author":"Cox","year":"2014","journal-title":"Science"},{"issue":"5","key":"10.1016\/j.jmr.2026.108180_b5","doi-asserted-by":"crossref","first-page":"555","DOI":"10.1038\/s41557-018-0026-7","article-title":"A [4Fe\u20134S]-Fe (CO)(CN)-l-cysteine intermediate is the first organometallic precursor in [FeFe] hydrogenase H-cluster bioassembly","volume":"10","author":"Rao","year":"2018","journal-title":"Nat. Chem."},{"issue":"Volume 89, 2020","key":"10.1016\/j.jmr.2026.108180_b6","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1146\/annurev-biochem-013118-111843","article-title":"Ribonucleotide reductases: Structure, chemistry, and metabolism suggest new therapeutic targets","volume":"89","author":"Greene","year":"2020","journal-title":"Annu. Rev. Biochem."},{"issue":"8","key":"10.1016\/j.jmr.2026.108180_b7","doi-asserted-by":"crossref","first-page":"621","DOI":"10.1021\/acs.biochem.0c00910","article-title":"Arresting the catalytic arginine in chlorite dismutases: Impact on heme coordination, thermal stability, and catalysis","volume":"60","author":"Schmidt","year":"2021","journal-title":"Biochemistry"},{"key":"10.1016\/j.jmr.2026.108180_b8","doi-asserted-by":"crossref","first-page":"2325","DOI":"10.1039\/b601513c","article-title":"High field ENDOR as a characterization tool for functional sites in microporous materials","volume":"8","author":"Goldfarb","year":"2006","journal-title":"\u201dPhys. Chem. Chem. Phys.\u201d"},{"key":"10.1016\/j.jmr.2026.108180_b9","doi-asserted-by":"crossref","first-page":"103","DOI":"10.1016\/j.jmr.2017.01.005","article-title":"Delocalisation of photoexcited triplet states probed by transient EPR and hyperfine spectroscopy","volume":"280","author":"Richert","year":"2017","journal-title":"J. Magn. Reson."},{"key":"10.1016\/j.jmr.2026.108180_b10","doi-asserted-by":"crossref","first-page":"128","DOI":"10.1016\/j.jmr.2017.11.015","article-title":"Storing quantum information in spins and high-sensitivity ESR","volume":"287","author":"Morton","year":"2018","journal-title":"J. Magn. Reson."},{"key":"10.1016\/j.jmr.2026.108180_b11","doi-asserted-by":"crossref","first-page":"25624","DOI":"10.1039\/D5CP03372A","article-title":"Resolving spectral overlap in ENDOR by chirp echo Fourier transform detection","volume":"27","author":"Stropp","year":"2025","journal-title":"\u201dPhys. Chem. Chem. Phys.\u201d"},{"issue":"1","key":"10.1016\/j.jmr.2026.108180_b12","doi-asserted-by":"crossref","first-page":"42","DOI":"10.1016\/j.jmr.2005.08.013","article-title":"EasySpin, a comprehensive software package for spectral simulation and analysis in EPR","volume":"178","author":"Stoll","year":"2006","journal-title":"J. Magn. Reson."},{"issue":"2","key":"10.1016\/j.jmr.2026.108180_b13","doi-asserted-by":"crossref","first-page":"179","DOI":"10.1016\/j.jmr.2010.11.008","article-title":"Spinach\u2013a software library for simulation of spin dynamics in large spin systems","volume":"208","author":"Hogben","year":"2011","journal-title":"J. Magn. Reson."},{"issue":"2","key":"10.1016\/j.jmr.2026.108180_b14","doi-asserted-by":"crossref","first-page":"232","DOI":"10.1006\/jmre.1999.1727","article-title":"Pulsed electron-nuclear double resonance (ENDOR) at 140GHz","volume":"138","author":"Bennati","year":"1999","journal-title":"J. Magn. Reson."},{"key":"10.1016\/j.jmr.2026.108180_b15","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1016\/j.jmr.2019.04.001","article-title":"1H high field electron-nuclear double resonance spectroscopy at 263 GHz\/9.4 T","volume":"303","author":"Tkach","year":"2019","journal-title":"J. Magn. Reson."},{"key":"10.1016\/j.jmr.2026.108180_b16","doi-asserted-by":"crossref","DOI":"10.1016\/j.jmr.2023.107491","article-title":"Bayesian optimization to estimate hyperfine couplings from 19F ENDOR spectra","author":"Wiechers","year":"2023","journal-title":"J. Magn. Reson."},{"key":"10.1016\/j.jmr.2026.108180_b17","doi-asserted-by":"crossref","first-page":"452","DOI":"10.1098\/rspa.1965.0034","article-title":"Pulsed endor experiments","volume":"283","author":"Mims","year":"1965","journal-title":"Proc. R. Soc. Lond. A"},{"issue":"1","key":"10.1016\/j.jmr.2026.108180_b18","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/0375-9601(74)90078-4","article-title":"A new pulse ENDOR technique","volume":"47","author":"Davies","year":"1974","journal-title":"Phys. Lett. A"},{"issue":"38","key":"10.1016\/j.jmr.2026.108180_b19","doi-asserted-by":"crossref","first-page":"eaeg7753","DOI":"10.1126\/sciadv.aeg7753","article-title":"Multiple quantum 19F electron-nuclear double resonance (ENDOR) for distance measurements with multifluorinated spin probes","volume":"12","author":"Kuzin","year":"2026","journal-title":"Sci. Adv."},{"key":"10.1016\/j.jmr.2026.108180_b20","doi-asserted-by":"crossref","first-page":"1415","DOI":"10.1039\/D4CP04443F","article-title":"Frequency and time domain 19F ENDOR spectroscopy: role of nuclear dipolar couplings to determine distance distributions","volume":"27","author":"Kehl","year":"2025","journal-title":"\u201dPhys. Chem. Chem. Phys.\u201d"},{"issue":"2","key":"10.1016\/j.jmr.2026.108180_b21","doi-asserted-by":"crossref","first-page":"301","DOI":"10.1080\/00268977800100231","article-title":"ENDOR spin-echo spectroscopy","volume":"35","author":"Stillman","year":"1978","journal-title":"Mol. Phys."},{"issue":"4","key":"10.1016\/j.jmr.2026.108180_b22","doi-asserted-by":"crossref","first-page":"2482","DOI":"10.1063\/1.459872","article-title":"Stimulated echo time domain electron nuclear double resonance","volume":"94","author":"Cho","year":"1991","journal-title":"J. Chem. Phys."},{"issue":"18\u201319","key":"10.1016\/j.jmr.2026.108180_b23","doi-asserted-by":"crossref","first-page":"2809","DOI":"10.1080\/00268976.2013.816795","article-title":"Cross-polarisation edited ENDOR","volume":"111","author":"Rizzato","year":"2013","journal-title":"Mol. Phys."},{"issue":"18","key":"10.1016\/j.jmr.2026.108180_b24","doi-asserted-by":"crossref","DOI":"10.1080\/00268976.2020.1763490","article-title":"Cross-polarisation ENDOR for spin-1 deuterium nuclei","volume":"118","author":"Bejenke","year":"2020","journal-title":"Mol. Phys."},{"issue":"30","key":"10.1016\/j.jmr.2026.108180_b25","doi-asserted-by":"crossref","first-page":"eady5665","DOI":"10.1126\/sciadv.ady5665","article-title":"Pulsed dipolar hyperfine spectroscopy for molecular distance measurements in the angstrom to nanometer scale","volume":"11","author":"Sielaff","year":"2025","journal-title":"Sci. Adv."},{"key":"10.1016\/j.jmr.2026.108180_b26","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1016\/j.jmr.2015.12.014","article-title":"SPIDYAN, a MATLAB library for simulating pulse EPR experiments with arbitrary waveform excitation","volume":"263","author":"Pribitzer","year":"2016","journal-title":"J. Magn. Reson."},{"issue":"2","key":"10.1016\/j.jmr.2026.108180_b27","doi-asserted-by":"crossref","first-page":"296","DOI":"10.1006\/jmre.2000.2179","article-title":"SIMPSON: A general simulation program for solid-state NMR spectroscopy","volume":"147","author":"Bak","year":"2000","journal-title":"J. Magn. Reson."},{"key":"10.1016\/j.jmr.2026.108180_b28","article-title":"Extending numerical simulations in SIMPSON: Electron paramagnetic resonance, dynamic nuclear polarisation, propagator splitting, pulse transients, and quadrupolar cross terms","volume":"27","author":"Goodwin","year":"2026","journal-title":"J. Magn. Reson. Open"},{"key":"10.1016\/j.jmr.2026.108180_b29","series-title":"MATLAB Version 9.14.0.2206163 (R2023a)","year":"2023"},{"key":"10.1016\/j.jmr.2026.108180_b30","series-title":"EPR Spectroscopy: Fundamentals and Methods","first-page":"17","article-title":"EPR interactions - g-anisotropy","author":"Gast","year":"2018"},{"key":"10.1016\/j.jmr.2026.108180_b31","series-title":"Spin Dynamics: Basics of Nuclear Magnetic Resonance","author":"Levitt","year":"2013"},{"key":"10.1016\/j.jmr.2026.108180_b32","series-title":"EPR Spectroscopy: Fundamentals and Methods","first-page":"17","article-title":"Pulse EPR","author":"Stoll","year":"2018"},{"key":"10.1016\/j.jmr.2026.108180_b33","series-title":"Electron Paramagnetic Resonance","first-page":"195","article-title":"Electron paramagnetic resonance spectra in the solid state","author":"Bennati","year":"2009"},{"key":"10.1016\/j.jmr.2026.108180_b34","series-title":"Principles of Pulse Electron Paramagnetic Resonance","author":"Schweiger","year":"2001"},{"key":"10.1016\/j.jmr.2026.108180_b35","series-title":"EPR Spectroscopy: Fundamentals and Methods","first-page":"143","article-title":"Spin dynamics","author":"Feintuch","year":"2018"},{"issue":"1","key":"10.1016\/j.jmr.2026.108180_b36","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1147\/rd.11.0019","article-title":"On the theory of relaxation processes","volume":"1","author":"Redfield","year":"1957","journal-title":"IBM J. Res. Dev."},{"issue":"4","key":"10.1016\/j.jmr.2026.108180_b37","doi-asserted-by":"crossref","first-page":"728","DOI":"10.1103\/PhysRev.89.728","article-title":"The dynamical theory of nuclear induction","volume":"89","author":"Wangsness","year":"1953","journal-title":"Phys. Rev."},{"issue":"2","key":"10.1016\/j.jmr.2026.108180_b38","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1006\/jmre.2000.2239","article-title":"Formal theory of spin\u2013lattice relaxation","volume":"149","author":"Goldman","year":"2001","journal-title":"J. Magn. Reson."},{"issue":"2","key":"10.1016\/j.jmr.2026.108180_b39","doi-asserted-by":"crossref","first-page":"176","DOI":"10.1016\/j.jmr.2010.10.016","article-title":"Theoretical aspects of dynamic nuclear polarization in the solid state \u2013 the solid effect","volume":"207","author":"Hovav","year":"2010","journal-title":"J. Magn. Reson."},{"issue":"1","key":"10.1016\/j.jmr.2026.108180_b40","doi-asserted-by":"crossref","first-page":"188","DOI":"10.1039\/C2CP42897K","article-title":"Theoretical aspects of dynamic nuclear polarization in the solid state\u2013spin temperature and thermal mixing","volume":"15","author":"Hovav","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"key":"10.1016\/j.jmr.2026.108180_b41","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1007\/s00723-012-0367-0","article-title":"Quantum mechanical simulation of cross effect DNP using Krylov\u2013Bogolyubov averaging","volume":"43","author":"Karabanov","year":"2012","journal-title":"Appl. Magn. Reson."},{"issue":"2","key":"10.1016\/j.jmr.2026.108180_b42","article-title":"Software update: The ORCA program system\u2014Version 6.0","volume":"15","author":"Neese","year":"2025","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"10.1016\/j.jmr.2026.108180_b43","doi-asserted-by":"crossref","DOI":"10.1016\/j.jmr.2021.107091","article-title":"Resolution of chemical shift anisotropy in 19F ENDOR spectroscopy at 263 GHz\/9.4 T","volume":"333","author":"Kehl","year":"2021","journal-title":"J. Magn. Reson."},{"key":"10.1016\/j.jmr.2026.108180_b44","series-title":"Development and application of CP-ENDOR spectroscopy on protein radicals","author":"Bejenke","year":"2019"},{"issue":"7","key":"10.1016\/j.jmr.2026.108180_b45","doi-asserted-by":"crossref","first-page":"1481","DOI":"10.1021\/cr00007a011","article-title":"Pulsed electron-nuclear eouble resonance methodology","volume":"91","author":"Gemperle","year":"1991","journal-title":"Chem. Rev."},{"key":"10.1016\/j.jmr.2026.108180_b46","series-title":"Development of Analysis-and Simulation-Routines for ENDOR Spectroscopy","author":"Kehl","year":"2024"},{"issue":"5","key":"10.1016\/j.jmr.2026.108180_b47","doi-asserted-by":"crossref","first-page":"3519","DOI":"10.1103\/PhysRevA.33.3519","article-title":"High-resolution time-domain electron-nuclear-sublevel spectroscopy by pulsed coherence transfer","volume":"33","author":"H\u00f6fer","year":"1986","journal-title":"Phys. Rev. A"},{"issue":"1","key":"10.1016\/j.jmr.2026.108180_b48","doi-asserted-by":"crossref","first-page":"373","DOI":"10.1002\/anie.201908584","article-title":"Measurement of angstrom to nanometer molecular distances with 19F nuclear spins by EPR\/ENDOR spectroscopy","volume":"59","author":"Meyer","year":"2020","journal-title":"Angew. Chem. Int. Ed."}],"container-title":["Journal of Magnetic Resonance"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1090780726001692?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1090780726001692?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,11,5]],"date-time":"2026-11-05T23:53:41Z","timestamp":1793922821000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1090780726001692"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,11]]},"references-count":48,"alternative-id":["S1090780726001692"],"URL":"https:\/\/doi.org\/10.1016\/j.jmr.2026.108180","relation":{},"ISSN":["1090-7807"],"issn-type":[{"value":"1090-7807","type":"print"}],"subject":[],"published":{"date-parts":[[2026,11]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"SimDyn: A software package for spin dynamics simulations of ENDOR spectra","name":"articletitle","label":"Article Title"},{"value":"Journal of Magnetic Resonance","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jmr.2026.108180","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 The Authors. Published by Elsevier Inc.","name":"copyright","label":"Copyright"}],"article-number":"108180"}}