{"id":"https://openalex.org/W7213408055","doi":"https://doi.org/10.48550/arxiv.2609.16851","title":"Understanding the spin coherence of molecular photoexcited triplet states from first principles","display_name":"Understanding the spin coherence of molecular photoexcited triplet states from first principles","publication_year":2026,"publication_date":"2026-09-15","ids":{"openalex":"https://openalex.org/W7213408055","doi":"https://doi.org/10.48550/arxiv.2609.16851"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2609.16851","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.16851","pdf_url":"https://arxiv.org/pdf/2609.16851","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2609.16851","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5151890957","display_name":"Ecaterina P\u0103unic\u0103","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I7882870","display_name":"University of Glasgow","ror":"https://ror.org/00vtgdb53","country_code":"GB","type":"education","lineage":["https://openalex.org/I7882870"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"P\u0103unic\u0103, Ecaterina","raw_affiliation_strings":["James Watt School of Engineering , University of Glasgow , Glasgow , G12 8QQ , UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"James Watt School of Engineering , University of Glasgow , Glasgow , G12 8QQ , UK","institution_ids":["https://openalex.org/I7882870"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5009854241","display_name":"Sam L. Bayliss","orcid":"https://orcid.org/0000-0002-1156-7243","observed_orcids":["https://orcid.org/0000-0002-1156-7243"]},"institutions":[{"id":"https://openalex.org/I7882870","display_name":"University of Glasgow","ror":"https://ror.org/00vtgdb53","country_code":"GB","type":"education","lineage":["https://openalex.org/I7882870"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Bayliss, Sam L.","raw_affiliation_strings":["James Watt School of Engineering , University of Glasgow , Glasgow , G12 8QQ , UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"James Watt School of Engineering , University of Glasgow , Glasgow , G12 8QQ , UK","institution_ids":["https://openalex.org/I7882870"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I7882870"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10612","display_name":"Magnetism in coordination complexes","score":0.5878999829292297,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10612","display_name":"Magnetism in coordination complexes","score":0.5878999829292297,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11809","display_name":"Advanced NMR Techniques and Applications","score":0.09740000218153,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12381","display_name":"Electron Spin Resonance Studies","score":0.09080000221729279,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/spin-coherence","display_name":"spin coherence","score":0.8040000200271606},{"id":"https://openalex.org/keywords/photoexcited-triplet-states","display_name":"photoexcited triplet states","score":0.8450000286102295},{"id":"https://openalex.org/keywords/pentacene","display_name":"pentacene","score":0.6990000009536743},{"id":"https://openalex.org/keywords/para-terphenyl","display_name":"para-terphenyl","score":0.9129999876022339},{"id":"https://openalex.org/keywords/nuclear-spin-decoherence","display_name":"nuclear spin decoherence","score":0.6549999713897705},{"id":"https://openalex.org/keywords/hahn-echo","display_name":"Hahn echo","score":0.8059999942779541},{"id":"https://openalex.org/keywords/zero-field-splitting","display_name":"zero-field splitting","score":0.8949999809265137},{"id":"https://openalex.org/keywords/hyperfine-interaction","display_name":"hyperfine interaction","score":0.8209999799728394},{"id":"https://openalex.org/keywords/t2-relaxation","display_name":"T2 relaxation","score":0.6190000176429749},{"id":"https://openalex.org/keywords/quantum-sensors","display_name":"quantum sensors","score":0.6290000081062317}],"concepts":[{"id":"https://openalex.org/C122527463","wikidata":"https://www.wikidata.org/wiki/Q578430","display_name":"Quantum decoherence","level":3,"score":0.9388999938964844},{"id":"https://openalex.org/C2781181686","wikidata":"https://www.wikidata.org/wiki/Q4226068","display_name":"Coherence (philosophical gambling strategy)","level":2,"score":0.7279999852180481},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.6696000099182129},{"id":"https://openalex.org/C2778870898","wikidata":"https://www.wikidata.org/wiki/Q7577658","display_name":"Spins","level":2,"score":0.5957000255584717},{"id":"https://openalex.org/C131538251","wikidata":"https://www.wikidata.org/wiki/Q1413102","display_name":"Hyperfine structure","level":2,"score":0.48080000281333923},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.4717000126838684},{"id":"https://openalex.org/C42704618","wikidata":"https://www.wikidata.org/wiki/Q910917","display_name":"Spin (aerodynamics)","level":2,"score":0.46810001134872437},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.4542999863624573},{"id":"https://openalex.org/C47091857","wikidata":"https://www.wikidata.org/wiki/Q4118612","display_name":"Coherence time","level":3,"score":0.39899998903274536},{"id":"https://openalex.org/C89143813","wikidata":"https://www.wikidata.org/wiki/Q17105423","display_name":"Quantum sensor","level":5,"score":0.37770000100135803},{"id":"https://openalex.org/C190463098","wikidata":"https://www.wikidata.org/wiki/Q2081419","display_name":"Quantum technology","level":4,"score":0.36800000071525574},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3296000063419342},{"id":"https://openalex.org/C58053490","wikidata":"https://www.wikidata.org/wiki/Q176555","display_name":"Quantum computer","level":3,"score":0.3151000142097473},{"id":"https://openalex.org/C150365167","wikidata":"https://www.wikidata.org/wiki/Q7577404","display_name":"Spin engineering","level":4,"score":0.31470000743865967},{"id":"https://openalex.org/C35325081","wikidata":"https://www.wikidata.org/wiki/Q7577416","display_name":"Spin states","level":2,"score":0.29170000553131104},{"id":"https://openalex.org/C194975256","wikidata":"https://www.wikidata.org/wiki/Q7269039","display_name":"Quantum dissipation","level":3,"score":0.28040000796318054},{"id":"https://openalex.org/C121040770","wikidata":"https://www.wikidata.org/wiki/Q215675","display_name":"Quantum entanglement","level":3,"score":0.27720001339912415},{"id":"https://openalex.org/C186468114","wikidata":"https://www.wikidata.org/wiki/Q836478","display_name":"Quantum network","level":4,"score":0.27070000767707825},{"id":"https://openalex.org/C68717125","wikidata":"https://www.wikidata.org/wiki/Q735602","display_name":"Quantum optics","level":2,"score":0.26489999890327454},{"id":"https://openalex.org/C15706264","wikidata":"https://www.wikidata.org/wiki/Q230883","display_name":"Quantum state","level":3,"score":0.2535000145435333}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2609.16851","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.16851","pdf_url":"https://arxiv.org/pdf/2609.16851","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2609.16851","doi":"https://doi.org/10.48550/arxiv.2609.16851","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2609.16851","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2609.16851","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.16851","pdf_url":"https://arxiv.org/pdf/2609.16851","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G5805599973","display_name":null,"funder_award_id":"MR/W006928/1","funder_id":"https://openalex.org/F4320314731","funder_display_name":"UK Research and Innovation"}],"funders":[{"id":"https://openalex.org/F4320314731","display_name":"UK Research and Innovation","ror":"https://ror.org/001aqnf71"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7213408055.pdf","grobid_xml":"https://content.openalex.org/works/W7213408055.grobid-xml"},"referenced_works_count":9,"referenced_works":["https://openalex.org/W1978555953","https://openalex.org/W3133005081","https://openalex.org/W4391110708","https://openalex.org/W4404110367","https://openalex.org/W4414701048","https://openalex.org/W4416018575","https://openalex.org/W7126061642","https://openalex.org/W7126097043","https://openalex.org/W7160951373"],"related_works":["https://openalex.org/W7148177911","https://openalex.org/W7167904489","https://openalex.org/W2080485113","https://openalex.org/W1981168455","https://openalex.org/W4401201057","https://openalex.org/W4402817360","https://openalex.org/W4414701048","https://openalex.org/W7221820777","https://openalex.org/W4404125217","https://openalex.org/W7160418032"],"abstract_inverted_index":{"Optically":[0],"readable":[1,165],"molecular":[2,66,166],"spins":[3],"are":[4,29],"attractive":[5],"as":[6,176],"quantum":[7,177],"sensors":[8],"due":[9],"to":[10,77,95],"their":[11,44,171],"nanoscale":[12],"modularity,":[13],"synthetic":[14,172],"tunability,":[15],"and":[16,112,149,174],"scope":[17],"for":[18,68,170],"sensitive":[19],"readout.":[20],"In":[21],"particular,":[22],"photoexcited":[23],"spin-triplet":[24],"states":[25],"in":[26,31,136,163],"organic":[27],"molecules":[28,75],"appealing":[30],"supporting":[32],"high":[33,96],"optical-spin":[34],"contrast":[35],"at":[36],"room":[37],"temperature.":[38],"Their":[39],"utility":[40],"is":[41,120,131],"underpinned":[42],"by":[43,122,133],"coherence,":[45],"which":[46,153],"warrants":[47],"a":[48,78],"detailed":[49],"understanding":[50,160],"of":[51,63,90,102,161],"it.":[52],"Here,":[53],"from":[54,93],"first":[55],"principles,":[56],"we":[57,86],"systematically":[58],"explore":[59],"the":[60,64,88,100,126,137,140,150],"Hahn-echo":[61],"decoherence":[62,92,119,130,162],"benchmark":[65],"system":[67],"room-temperature":[69],"optically":[70,164],"detected":[71],"spin":[72],"coherence---pentacene":[73],"guest":[74,103],"coupled":[76],"para-terphenyl":[79],"host.":[80],"Using":[81],"generalized":[82],"cluster-correlation":[83],"expansion":[84],"methods,":[85],"investigate":[87],"mechanisms":[89],"nuclear-spin-induced":[91],"zero":[94],"magnetic":[97],"field,":[98],"exploring":[99],"role":[101],"vs":[104],"host":[105],"molecules,":[106],"specific":[107],"nuclei,":[108],"zero-field":[109,118,142],"splitting":[110,143],"interactions,":[111],"hyperfine":[113],"parameters.":[114],"We":[115],"describe":[116],"how":[117,139],"driven":[121,132],"~6":[123],"nuclei":[124,135],"on":[125],"guest,":[127],"while":[128],"high-field":[129],"~600":[134],"host;":[138],"longitudinal":[141],"parameter,":[144],"$D$,":[145],"can":[146],"prolong":[147],"$T_2$;":[148],"magnetic-field-dependent":[151],"processes":[152],"drive":[154],"decoherence.":[155],"These":[156],"results":[157],"advance":[158],"our":[159],"spins,":[167],"providing":[168],"insight":[169],"enhancement":[173],"deployment":[175],"probes.":[178]},"counts_by_year":[],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2026-09-17T00:00:00"}