{"id":"https://openalex.org/W7204598185","doi":"https://doi.org/10.1021/jacsau.6c00783","title":"Comprehensive Evaluation of Oxidation Resistance for Tertiary Phosphines Using Universal Machine Learning Interatomic Potential-Aided Molecular Dynamics Simulation","display_name":"Comprehensive Evaluation of Oxidation Resistance for Tertiary Phosphines Using Universal Machine Learning Interatomic Potential-Aided Molecular Dynamics Simulation","publication_year":2026,"publication_date":"2026-08-23","ids":{"openalex":"https://openalex.org/W7204598185","doi":"https://doi.org/10.1021/jacsau.6c00783","pmid":"https://pubmed.ncbi.nlm.nih.gov/42819999","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/13625735"},"language":"en","primary_location":{"id":"doi:10.1021/jacsau.6c00783","doi":"https://doi.org/10.1021/jacsau.6c00783","is_oa":true,"landing_page_url":"https://doi.org/10.1021/jacsau.6c00783","pdf_url":"https://pubs.acs.org/jaaucr/article-pdf/doi/10.1021/jacsau.6c00783/67242609/jacsau.6c00783.pdf","source":{"id":"https://openalex.org/S4210207119","display_name":"JACS Au","issn_l":"2691-3704","issn":["2691-3704"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","ki-jl-1","norway-1","oarl","poland-20","russia-white-list-4","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"JACS Au","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://pubs.acs.org/jaaucr/article-pdf/doi/10.1021/jacsau.6c00783/67242609/jacsau.6c00783.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5086842796","display_name":"Toshiya Sato","orcid":"https://orcid.org/0000-0001-7844-9930","observed_orcids":["https://orcid.org/0000-0001-7844-9930","https://orcid.org/0009-0004-0207-6292","https://orcid.org/0009-0007-4282-957X"]},"institutions":[{"id":"https://openalex.org/I4210124878","display_name":"Eneos (Japan)","ror":"https://ror.org/02rcsxq19","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210124878"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Toshiya Sato","raw_affiliation_strings":["ENEOS Corporation , , 8 Chidoricho, Naka-ku , , ,"],"raw_orcid":"https://orcid.org/0009-0007-4282-957X","affiliations":[{"raw_affiliation_string":"ENEOS Corporation , , 8 Chidoricho, Naka-ku , , ,","institution_ids":["https://openalex.org/I4210124878"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5148546843","display_name":"Yuri Asai","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210124878","display_name":"Eneos (Japan)","ror":"https://ror.org/02rcsxq19","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210124878"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Yuri Asai","raw_affiliation_strings":["ENEOS Holdings, Inc , ., 8 Chidoricho, Naka-ku , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ENEOS Holdings, Inc , ., 8 Chidoricho, Naka-ku , , ,","institution_ids":["https://openalex.org/I4210124878"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009546455","display_name":"Uika Koshimizu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210124878","display_name":"Eneos (Japan)","ror":"https://ror.org/02rcsxq19","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210124878"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Uika Koshimizu","raw_affiliation_strings":["ENEOS Holdings, Inc , ., 8 Chidoricho, Naka-ku , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ENEOS Holdings, Inc , ., 8 Chidoricho, Naka-ku , , ,","institution_ids":["https://openalex.org/I4210124878"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5148560885","display_name":"Yuji Hakozaki","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210124878","display_name":"Eneos (Japan)","ror":"https://ror.org/02rcsxq19","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210124878"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Yuji Hakozaki","raw_affiliation_strings":["ENEOS Holdings, Inc , ., 8 Chidoricho, Naka-ku , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ENEOS Holdings, Inc , ., 8 Chidoricho, Naka-ku , , ,","institution_ids":["https://openalex.org/I4210124878"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015953703","display_name":"Kenshin Takei","orcid":"https://orcid.org/0009-0006-0186-4304","observed_orcids":["https://orcid.org/0009-0006-0186-4304"]},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Kenshin Takei","raw_affiliation_strings":["The University of Tokyo , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"The University of Tokyo , , ,","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5148564490","display_name":"Kazuki Mori","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Kazuki Mori","raw_affiliation_strings":["The University of Tokyo , , ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"The University of Tokyo , , ,","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065001634","display_name":"Shunsaku Yasumura","orcid":"https://orcid.org/0000-0002-4951-186X","observed_orcids":["https://orcid.org/0000-0002-4951-186X"]},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Shunsaku Yasumura","raw_affiliation_strings":["The University of Tokyo , , Komaba 4-6-1 , , ,"],"raw_orcid":"https://orcid.org/0000-0002-4951-186X","affiliations":[{"raw_affiliation_string":"The University of Tokyo , , Komaba 4-6-1 , , ,","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079214487","display_name":"Tatsushi Ikeda","orcid":"https://orcid.org/0000-0002-3867-5770","observed_orcids":["https://orcid.org/0000-0002-3867-5770"]},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Tatsushi Ikeda","raw_affiliation_strings":["The University of Tokyo , , ,"],"raw_orcid":"https://orcid.org/0000-0002-3867-5770","affiliations":[{"raw_affiliation_string":"The University of Tokyo , , ,","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5063425843","display_name":"Yoshihiro Yayama","orcid":"https://orcid.org/0000-0002-0827-2743","observed_orcids":["https://orcid.org/0000-0002-0827-2743"]},"institutions":[{"id":"https://openalex.org/I4210124878","display_name":"Eneos (Japan)","ror":"https://ror.org/02rcsxq19","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210124878"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Yoshihiro Yayama","raw_affiliation_strings":["ENEOS Holdings, Inc , ., 8 Chidoricho, Naka-ku , , ,"],"raw_orcid":"https://orcid.org/0000-0002-0827-2743","affiliations":[{"raw_affiliation_string":"ENEOS Holdings, Inc , ., 8 Chidoricho, Naka-ku , , ,","institution_ids":["https://openalex.org/I4210124878"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5063425843","https://openalex.org/A5086842796"],"corresponding_institution_ids":["https://openalex.org/I4210124878"],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":{"value":3500,"currency":"USD","value_usd":3500},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"6","issue":"9","first_page":"5102","last_page":"5117"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.6323000192642212,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.6323000192642212,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"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":0.14509999752044678,"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/T10807","display_name":"Synthesis and characterization of novel inorganic/organometallic compounds","score":0.03310000151395798,"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/tertiary-phosphines","display_name":"tertiary phosphines","score":1.0},{"id":"https://openalex.org/keywords/phosphine-oxidation","display_name":"phosphine oxidation","score":0.7020000219345093},{"id":"https://openalex.org/keywords/oxidation-resistance","display_name":"oxidation resistance","score":0.8389999866485596},{"id":"https://openalex.org/keywords/machine-learning-interatomic-potentials","display_name":"machine learning interatomic potentials","score":0.8230000138282776},{"id":"https://openalex.org/keywords/survival-analysis","display_name":"survival analysis","score":0.6679999828338623},{"id":"https://openalex.org/keywords/mean-survival-time","display_name":"mean survival time","score":0.9350000023841858},{"id":"https://openalex.org/keywords/ambient-stability","display_name":"air stability","score":0.6309999823570251},{"id":"https://openalex.org/keywords/electronic-effects","display_name":"electronic effects","score":0.6869999766349792},{"id":"https://openalex.org/keywords/steric-effects","display_name":"steric effects","score":1.0},{"id":"https://openalex.org/keywords/aromaticity","display_name":"aromaticity","score":0.8610000014305115},{"id":"https://openalex.org/keywords/ligand-design","display_name":"ligand design","score":0.875}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.6603000164031982},{"id":"https://openalex.org/C2777716191","wikidata":"https://www.wikidata.org/wiki/Q207877","display_name":"Phosphine","level":3,"score":0.613099992275238},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5967000126838684},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.43790000677108765},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4196000099182129},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4185999929904938},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.39739999175071716},{"id":"https://openalex.org/C2987190108","wikidata":"https://www.wikidata.org/wiki/Q925667","display_name":"Computational simulation","level":2,"score":0.34950000047683716},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.34119999408721924},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3379000127315521},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.3336000144481659},{"id":"https://openalex.org/C57473165","wikidata":"https://www.wikidata.org/wiki/Q7315604","display_name":"Resistance (ecology)","level":2,"score":0.32429999113082886},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.32429999113082886},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3203999996185303},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.3188000023365021},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3070000112056732},{"id":"https://openalex.org/C2991733762","wikidata":"https://www.wikidata.org/wiki/Q82682","display_name":"Oxidation reduction","level":2,"score":0.3059999942779541},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.30079999566078186},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.30000001192092896},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.2818000018596649},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.2718999981880188},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.26019999384880066},{"id":"https://openalex.org/C179303850","wikidata":"https://www.wikidata.org/wiki/Q4300362","display_name":"Molecular recognition","level":3,"score":0.2558000087738037},{"id":"https://openalex.org/C55904794","wikidata":"https://www.wikidata.org/wiki/Q82682","display_name":"Redox","level":2,"score":0.25440001487731934}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1021/jacsau.6c00783","doi":"https://doi.org/10.1021/jacsau.6c00783","is_oa":true,"landing_page_url":"https://doi.org/10.1021/jacsau.6c00783","pdf_url":"https://pubs.acs.org/jaaucr/article-pdf/doi/10.1021/jacsau.6c00783/67242609/jacsau.6c00783.pdf","source":{"id":"https://openalex.org/S4210207119","display_name":"JACS Au","issn_l":"2691-3704","issn":["2691-3704"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","ki-jl-1","norway-1","oarl","poland-20","russia-white-list-4","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"JACS Au","raw_type":"journal-article"},{"id":"pmh:oai:pubmedcentral.nih.gov:13625735","doi":null,"is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13625735/","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC13625735/pdf/au6c00783.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"JACS Au","raw_type":"Text"},{"id":"pmid:42819999","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/42819999","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"JACS Au","raw_type":"Journal Article"},{"id":"pmh:oai:doaj.org/article:cc2e62a14e4b4328ac8dae94e95417e3","doi":null,"is_oa":false,"landing_page_url":"https://doaj.org/article/cc2e62a14e4b4328ac8dae94e95417e3","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"JACS Au, Vol 6, Iss 9, Pp 5102-5117 (2026)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1021/jacsau.6c00783","doi":"https://doi.org/10.1021/jacsau.6c00783","is_oa":true,"landing_page_url":"https://doi.org/10.1021/jacsau.6c00783","pdf_url":"https://pubs.acs.org/jaaucr/article-pdf/doi/10.1021/jacsau.6c00783/67242609/jacsau.6c00783.pdf","source":{"id":"https://openalex.org/S4210207119","display_name":"JACS Au","issn_l":"2691-3704","issn":["2691-3704"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","ki-jl-1","norway-1","oarl","poland-20","russia-white-list-4","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"JACS Au","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320322832","display_name":"University of Tokyo","ror":"https://ror.org/057zh3y96"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7204598185.pdf","grobid_xml":"https://content.openalex.org/works/W7204598185.grobid-xml"},"referenced_works_count":54,"referenced_works":["https://openalex.org/W1678356000","https://openalex.org/W1964357740","https://openalex.org/W1964863931","https://openalex.org/W1970076738","https://openalex.org/W1978890358","https://openalex.org/W1981368803","https://openalex.org/W1982298201","https://openalex.org/W1989370615","https://openalex.org/W1989819528","https://openalex.org/W1991794210","https://openalex.org/W1999527055","https://openalex.org/W2000441241","https://openalex.org/W2003949305","https://openalex.org/W2015790021","https://openalex.org/W2017196167","https://openalex.org/W2024122111","https://openalex.org/W2025398923","https://openalex.org/W2031757629","https://openalex.org/W2042214351","https://openalex.org/W2052830222","https://openalex.org/W2083415705","https://openalex.org/W2092157292","https://openalex.org/W2095903872","https://openalex.org/W2096747776","https://openalex.org/W2122825543","https://openalex.org/W2135046866","https://openalex.org/W2139078293","https://openalex.org/W2148337194","https://openalex.org/W2159733043","https://openalex.org/W2332839743","https://openalex.org/W2410722695","https://openalex.org/W2525864328","https://openalex.org/W2741764865","https://openalex.org/W2746244909","https://openalex.org/W2773771997","https://openalex.org/W2911964244","https://openalex.org/W3013170308","https://openalex.org/W3024538121","https://openalex.org/W3027735479","https://openalex.org/W3033786083","https://openalex.org/W3103689700","https://openalex.org/W3206212437","https://openalex.org/W4206619968","https://openalex.org/W4234698323","https://openalex.org/W4249194462","https://openalex.org/W4282039428","https://openalex.org/W4282041110","https://openalex.org/W4306721721","https://openalex.org/W4317631152","https://openalex.org/W4386305393","https://openalex.org/W4387197913","https://openalex.org/W4388672890","https://openalex.org/W4396770935","https://openalex.org/W4416039267"],"related_works":["https://openalex.org/W2057461747","https://openalex.org/W7055395331","https://openalex.org/W2332839743","https://openalex.org/W1989819528","https://openalex.org/W2575915949","https://openalex.org/W3042344493","https://openalex.org/W3088004182","https://openalex.org/W2056532059","https://openalex.org/W1991967386","https://openalex.org/W1988599467"],"abstract_inverted_index":{"Tertiary":[0],"phosphines":[1,34,59],"play":[2],"important":[3],"roles":[4],"in":[5,17,32,80,100],"a":[6,22,44,133],"wide":[7],"range":[8],"of":[9,29,140],"chemical":[10],"reactions,":[11],"but":[12],"they":[13],"suffer":[14],"from":[15],"oxidation":[16,30,81,97,110,142],"air.":[18],"Here,":[19],"we":[20],"propose":[21],"computational":[23],"workflow":[24,131],"for":[25,55,137,145],"the":[26,129],"comprehensive":[27],"prediction":[28],"resistance":[31,82,143],"tertiary":[33,58],"based":[35],"on":[36,96],"molecular":[37],"dynamics":[38],"(MD)":[39],"simulations":[40,52],"using":[41],"Matlantis":[42],"PFP,":[43],"universal":[45],"machine":[46],"learning":[47],"interatomic":[48],"potential":[49],"(uMLIP).":[50],"MD":[51],"were":[53],"conducted":[54],"51":[56],"different":[57],"and":[60,76,93,121,144],"analyzed":[61],"to":[62],"estimate":[63],"mean":[64],"survival":[65,68],"time":[66],"by":[67],"analysis":[69],"(\u03c4).":[70],"The":[71],"resulting":[72],"\u03c4":[73,115],"reproduced":[74],"experimentally":[75],"theoretically":[77],"recognized":[78],"trends":[79],"across":[83],"chemically":[84],"diverse":[85],"phosphines.":[86,124],"In":[87],"particular,":[88],"it":[89],"captured":[90],"electronic,":[91],"steric,":[92],"aromatic":[94],"effects":[95],"resistance,":[98],"even":[99],"systems":[101],"where":[102],"these":[103],"factors":[104],"are":[105],"intertwined.":[106],"Comparisons":[107],"with":[108],"reported":[109],"behaviors":[111],"further":[112],"showed":[113],"that":[114,128],"correctly":[116],"identifies":[117],"both":[118],"highly":[119,122],"air-sensitive":[120],"air-stable":[123],"These":[125],"results":[126],"demonstrate":[127],"present":[130],"provides":[132],"practical,":[134],"generalizable":[135],"tool":[136],"pre-experimental":[138],"assessment":[139],"phosphine":[141],"more":[146],"rational":[147],"ligand":[148],"design.":[149]},"counts_by_year":[],"updated_date":"2026-11-08T12:12:28.789561","created_date":"2026-08-29T00:00:00"}
