{"id":"https://openalex.org/W7220735342","doi":"https://doi.org/10.26434/chemrxiv.15009968/v1","title":"SCO ATLAS: Mapping Spin-Crossover Thermodynamics across Experimentally Grounded Fe(II)N6 Complexes","display_name":"SCO ATLAS: Mapping Spin-Crossover Thermodynamics across Experimentally Grounded Fe(II)N6 Complexes","publication_year":2026,"publication_date":"2026-10-06","ids":{"openalex":"https://openalex.org/W7220735342","doi":"https://doi.org/10.26434/chemrxiv.15009968/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15009968/v1","doi":"https://doi.org/10.26434/chemrxiv.15009968/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15009968/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009968/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009968/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5041236523","display_name":"Sergi Vela","orcid":"https://orcid.org/0000-0002-3431-2470","observed_orcids":["https://orcid.org/0000-0002-3431-2470"]},"institutions":[{"id":"https://openalex.org/I134820265","display_name":"Consejo Superior de Investigaciones Cient\u00edficas","ror":"https://ror.org/02gfc7t72","country_code":"ES","type":"government","lineage":["https://openalex.org/I134820265"]},{"id":"https://openalex.org/I4210122902","display_name":"Institute of Advanced Chemistry of Catalonia","ror":"https://ror.org/03srn9y98","country_code":"ES","type":"facility","lineage":["https://openalex.org/I134820265","https://openalex.org/I4210122902"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Sergi Vela","raw_affiliation_strings":["Institut de Qu\u00edmica Avan\u00e7ada de Catalunya (IQAC-CSIC"],"raw_orcid":"https://orcid.org/0000-0002-3431-2470","affiliations":[{"raw_affiliation_string":"Institut de Qu\u00edmica Avan\u00e7ada de Catalunya (IQAC-CSIC","institution_ids":["https://openalex.org/I134820265","https://openalex.org/I4210122902"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5041236523"],"corresponding_institution_ids":["https://openalex.org/I134820265","https://openalex.org/I4210122902"],"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":0.9994999766349792,"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":0.9994999766349792,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10096","display_name":"Metal-Organic Frameworks: Synthesis and Applications","score":0.0,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"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-crossover","display_name":"spin crossover","score":0.8870000243186951},{"id":"https://openalex.org/keywords/transition-metal-complexes","display_name":"transition metal complexes","score":0.9399999976158142},{"id":"https://openalex.org/keywords/gas-phase-thermodynamics","display_name":"gas-phase thermodynamics","score":0.7950000166893005},{"id":"https://openalex.org/keywords/electronic-entropy","display_name":"electronic entropy","score":0.6079999804496765},{"id":"https://openalex.org/keywords/vibrational-entropy","display_name":"vibrational entropy","score":0.9940000176429749},{"id":"https://openalex.org/keywords/ligand-denticity","display_name":"ligand denticity","score":0.9660000205039978},{"id":"https://openalex.org/keywords/normal-mode-analysis","display_name":"normal mode analysis","score":0.8059999942779541},{"id":"https://openalex.org/keywords/crystallographic-data","display_name":"crystallographic data","score":0.5730000138282776},{"id":"https://openalex.org/keywords/fe-n-bond-length","display_name":"Fe-N bond length","score":0.593999981880188}],"concepts":[{"id":"https://openalex.org/C2781083472","wikidata":"https://www.wikidata.org/wiki/Q5891406","display_name":"Homoleptic","level":3,"score":0.5534999966621399},{"id":"https://openalex.org/C188198153","wikidata":"https://www.wikidata.org/wiki/Q1613840","display_name":"Limiting","level":2,"score":0.5297999978065491},{"id":"https://openalex.org/C178516000","wikidata":"https://www.wikidata.org/wiki/Q3023362","display_name":"Denticity","level":3,"score":0.48750001192092896},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4415999948978424},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3776000142097473},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3666999936103821},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.36640000343322754},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.3652999997138977},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.3630000054836273},{"id":"https://openalex.org/C33332235","wikidata":"https://www.wikidata.org/wiki/Q18362","display_name":"Theoretical physics","level":1,"score":0.35839998722076416},{"id":"https://openalex.org/C106301342","wikidata":"https://www.wikidata.org/wiki/Q4117933","display_name":"Entropy (arrow of time)","level":2,"score":0.35659998655319214},{"id":"https://openalex.org/C106773901","wikidata":"https://www.wikidata.org/wiki/Q19588","display_name":"Transition metal","level":3,"score":0.3467000126838684},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.3465999960899353},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.3465000092983246},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3366999924182892},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.33059999346733093},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.29170000553131104},{"id":"https://openalex.org/C68913812","wikidata":"https://www.wikidata.org/wiki/Q238156","display_name":"Coordination complex","level":3,"score":0.288100004196167},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.27399998903274536},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.2728999853134155},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.26089999079704285},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.2526000142097473}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15009968/v1","doi":"https://doi.org/10.26434/chemrxiv.15009968/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15009968/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009968/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15009968/v1","doi":"https://doi.org/10.26434/chemrxiv.15009968/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15009968/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15009968/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7220735342.pdf","grobid_xml":"https://content.openalex.org/works/W7220735342.grobid-xml"},"referenced_works_count":62,"referenced_works":["https://openalex.org/W1798268521","https://openalex.org/W1938614094","https://openalex.org/W1964599895","https://openalex.org/W1978308404","https://openalex.org/W1979303409","https://openalex.org/W1990025975","https://openalex.org/W1992985800","https://openalex.org/W2004365715","https://openalex.org/W2019708559","https://openalex.org/W2028785018","https://openalex.org/W2037570317","https://openalex.org/W2040208138","https://openalex.org/W2051984782","https://openalex.org/W2064311755","https://openalex.org/W2076346814","https://openalex.org/W2077538664","https://openalex.org/W2080447728","https://openalex.org/W2107790922","https://openalex.org/W2115315764","https://openalex.org/W2153592438","https://openalex.org/W2159069189","https://openalex.org/W2282564380","https://openalex.org/W2289931318","https://openalex.org/W2294232759","https://openalex.org/W2309902395","https://openalex.org/W2319902168","https://openalex.org/W2464735106","https://openalex.org/W2508183632","https://openalex.org/W2598115655","https://openalex.org/W2603360340","https://openalex.org/W2603702524","https://openalex.org/W2604838473","https://openalex.org/W2618399894","https://openalex.org/W2725423922","https://openalex.org/W2749580687","https://openalex.org/W2770672409","https://openalex.org/W2799698905","https://openalex.org/W2807107102","https://openalex.org/W2883464820","https://openalex.org/W2883628042","https://openalex.org/W2892439819","https://openalex.org/W2903369810","https://openalex.org/W2921582898","https://openalex.org/W2972253462","https://openalex.org/W3005659951","https://openalex.org/W3017006674","https://openalex.org/W3098543521","https://openalex.org/W3187867668","https://openalex.org/W4293741009","https://openalex.org/W4310580848","https://openalex.org/W4313450002","https://openalex.org/W4383871968","https://openalex.org/W4390272569","https://openalex.org/W4403810254","https://openalex.org/W4409049146","https://openalex.org/W4412611213","https://openalex.org/W4413397743","https://openalex.org/W4416239044","https://openalex.org/W7138869172","https://openalex.org/W7143537890","https://openalex.org/W7154607311","https://openalex.org/W7203641398"],"related_works":["https://openalex.org/W7223185169","https://openalex.org/W2217135914","https://openalex.org/W2503806286","https://openalex.org/W2345882741","https://openalex.org/W4404257485","https://openalex.org/W4416239044","https://openalex.org/W2527354595","https://openalex.org/W2809094472","https://openalex.org/W2066323461","https://openalex.org/W4405301487"],"abstract_inverted_index":{"Research":[0],"on":[1,65],"the":[2,28,56,68,86,95,119,123,133,154,160,169,194],"Spin-crossover":[3],"(SCO)":[4],"phenomenon":[5],"has":[6],"generated":[7],"extensive":[8],"experimental":[9,36],"and":[10,22,42,45,99,108,132,177,189],"computational":[11],"data,":[12,175],"distributed":[13],"across":[14],"hundreds":[15],"of":[16,59,97,122,153,193],"different":[17],"sources,":[18],"limiting":[19],"systematic":[20],"comparison":[21],"data":[23,32],"reuse.":[24],"Here,":[25],"we":[26,46],"introduce":[27],"SCO":[29,104,186],"ATLAS,":[30],"a":[31,51,181],"infrastructure":[33],"that":[34,110],"connects":[35],"sources":[37],"with":[38,103,146,168],"quantum":[39],"chemistry":[40],"computations":[41],"derived":[43],"analyses,":[44],"demonstrate":[47],"its":[48],"use":[49],"through":[50],"first":[52,134],"analysis":[53,117,178],"devoted":[54],"to":[55,127],"gas-phase":[57],"thermodynamics":[58],"transition":[60],"metal":[61],"complexes":[62,139],"(TMC)":[63],"based":[64],"Fe(II)N6.":[66],"Currently,":[67],"ATLAS":[69],"includes":[70],"723":[71],"CSDderived":[72],"crystallographic":[73],"systems,":[74],"from":[75],"which":[76],"602":[77],"unique":[78],"TMCs":[79],"were":[80],"retained":[81],"for":[82,150,184],"analysis.":[83],"We":[84],"map":[85],"thermodynamic":[87],"landscape":[88],"governing":[89],"their":[90],"molecular":[91],"spin-state":[92],"stability,":[93],"identify":[94],"ranges":[96],"electronic":[98],"vibrational":[100,124],"contributions":[101],"compatible":[102],"near":[105],"room":[106],"temperature,":[107],"show":[109],"ligand":[111,130,144],"denticity":[112,120],"modulates":[113],"both":[114],"components.":[115],"Normal-mode":[116],"traces":[118],"dependence":[121],"entropy":[125],"primarily":[126],"changes":[128],"in":[129,157],"motion":[131],"coordination":[135],"sphere.":[136],"The":[137,173],"homoleptic":[138],"are":[140],"organized":[141],"into":[142],"96":[143],"families,":[145],"family":[147],"identity":[148],"accounting":[149],"approximately":[151],"one-third":[152],"within-denticity":[155],"variation":[156],"\u2206Helec.":[158],"Across":[159],"complete":[161],"dataset,":[162],"\u2206Helec":[163],"is":[164],"most":[165],"strongly":[166],"associated":[167],"HS":[170],"Fe\u2013N":[171],"distance.":[172],"released":[174],"calculations":[176],"tools":[179],"provide":[180],"reusable":[182],"framework":[183],"navigating":[185],"chemical":[187],"space":[188],"developing":[190],"future":[191],"extensions":[192],"ATLAS.":[195]},"counts_by_year":[],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2026-10-07T00:00:00"}
