{"id":"https://openalex.org/W2050065224","doi":"https://doi.org/10.1016/s0097-8485(99)00067-4","title":"Density functional study of the S0 (X1Ag) and T1 (\u00e33Au) states of the glyoxal molecule","display_name":"Density functional study of the S0 (X1Ag) and T1 (\u00e33Au) states of the glyoxal molecule","publication_year":2000,"publication_date":"2000-05-01","ids":{"openalex":"https://openalex.org/W2050065224","doi":"https://doi.org/10.1016/s0097-8485(99)00067-4","mag":"2050065224","pmid":"https://pubmed.ncbi.nlm.nih.gov/10815996"},"language":"en","primary_location":{"id":"doi:10.1016/s0097-8485(99)00067-4","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s0097-8485(99)00067-4","pdf_url":null,"source":{"id":"https://openalex.org/S4210194753","display_name":"Computers & Chemistry","issn_l":"0097-8485","issn":["0097-8485","1879-0763"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320146","host_organization_name":"Pergamon Press","host_organization_lineage":["https://openalex.org/P4310320146"],"host_organization_lineage_names":["Pergamon Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computers &amp; Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5033421810","display_name":"S\u0142awomir Zelek","orcid":null},"institutions":[{"id":"https://openalex.org/I3019271933","display_name":"Nicolaus Copernicus University","ror":"https://ror.org/0102mm775","country_code":"PL","type":"education","lineage":["https://openalex.org/I3019271933"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"S Zelek","raw_affiliation_strings":["Department of Computer Methods, Nicholas Copernicus University, Torun, Poland"],"affiliations":[{"raw_affiliation_string":"Department of Computer Methods, Nicholas Copernicus University, Torun, Poland","institution_ids":["https://openalex.org/I3019271933"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046893526","display_name":"Jacek Wasilewski","orcid":"https://orcid.org/0000-0002-6314-1922"},"institutions":[{"id":"https://openalex.org/I3019271933","display_name":"Nicolaus Copernicus University","ror":"https://ror.org/0102mm775","country_code":"PL","type":"education","lineage":["https://openalex.org/I3019271933"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"J Wasilewski","raw_affiliation_strings":["Department of Computer Methods, Nicholas Copernicus University, Grudzi\u0105dzka 5, PL-87100 Toru\u0144, Poland"],"affiliations":[{"raw_affiliation_string":"Department of Computer Methods, Nicholas Copernicus University, Grudzi\u0105dzka 5, PL-87100 Toru\u0144, Poland","institution_ids":["https://openalex.org/I3019271933"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5111563446","display_name":"J. Heldt","orcid":null},"institutions":[{"id":"https://openalex.org/I155627368","display_name":"Pedagogical University","ror":"https://ror.org/0331kj160","country_code":"MZ","type":"education","lineage":["https://openalex.org/I155627368"]}],"countries":["MZ"],"is_corresponding":false,"raw_author_name":"J Heldt","raw_affiliation_strings":["Institute of Physics, Pedagogical University, Arciszewskiego 23, PL-76200 S\u0142upsk, Poland"],"affiliations":[{"raw_affiliation_string":"Institute of Physics, Pedagogical University, Arciszewskiego 23, PL-76200 S\u0142upsk, Poland","institution_ids":["https://openalex.org/I155627368"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5033421810"],"corresponding_institution_ids":["https://openalex.org/I3019271933"],"apc_list":null,"apc_paid":null,"fwci":0.7558,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.69605534,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"24","issue":"3-4","first_page":"263","last_page":"274"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":1.0,"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"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":1.0,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9988999962806702,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.9986000061035156,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/open-shell","display_name":"Open shell","score":0.7708302736282349},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.6628701686859131},{"id":"https://openalex.org/keywords/excited-state","display_name":"Excited state","score":0.6186049580574036},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6056065559387207},{"id":"https://openalex.org/keywords/glyoxal","display_name":"Glyoxal","score":0.5402374863624573},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.5263491868972778},{"id":"https://openalex.org/keywords/ground-state","display_name":"Ground state","score":0.4985809326171875},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.42498520016670227},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4213634729385376},{"id":"https://openalex.org/keywords/state","display_name":"State (computer science)","score":0.4198867380619049},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.3342755138874054},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2431577444076538},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.11834931373596191}],"concepts":[{"id":"https://openalex.org/C37649677","wikidata":"https://www.wikidata.org/wiki/Q53859","display_name":"Open shell","level":2,"score":0.7708302736282349},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6628701686859131},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.6186049580574036},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6056065559387207},{"id":"https://openalex.org/C2777603720","wikidata":"https://www.wikidata.org/wiki/Q413465","display_name":"Glyoxal","level":2,"score":0.5402374863624573},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.5263491868972778},{"id":"https://openalex.org/C69523127","wikidata":"https://www.wikidata.org/wiki/Q4480008","display_name":"Ground state","level":2,"score":0.4985809326171875},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.42498520016670227},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4213634729385376},{"id":"https://openalex.org/C48103436","wikidata":"https://www.wikidata.org/wiki/Q599031","display_name":"State (computer science)","level":2,"score":0.4198867380619049},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3342755138874054},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2431577444076538},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.11834931373596191},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1016/s0097-8485(99)00067-4","is_oa":false,"landing_page_url":"https://doi.org/10.1016/s0097-8485(99)00067-4","pdf_url":null,"source":{"id":"https://openalex.org/S4210194753","display_name":"Computers & Chemistry","issn_l":"0097-8485","issn":["0097-8485","1879-0763"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320146","host_organization_name":"Pergamon Press","host_organization_lineage":["https://openalex.org/P4310320146"],"host_organization_lineage_names":["Pergamon Press"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computers &amp; Chemistry","raw_type":"journal-article"},{"id":"pmid:10815996","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/10815996","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,"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":"Computers & chemistry","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.5,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":36,"referenced_works":["https://openalex.org/W1532387667","https://openalex.org/W1550061415","https://openalex.org/W1574433004","https://openalex.org/W1967482220","https://openalex.org/W1969932053","https://openalex.org/W1991736670","https://openalex.org/W2004973418","https://openalex.org/W2010824987","https://openalex.org/W2023271753","https://openalex.org/W2030687437","https://openalex.org/W2030976617","https://openalex.org/W2031495806","https://openalex.org/W2031763195","https://openalex.org/W2032957435","https://openalex.org/W2034200421","https://openalex.org/W2035985180","https://openalex.org/W2038533471","https://openalex.org/W2042673085","https://openalex.org/W2049079467","https://openalex.org/W2054656562","https://openalex.org/W2067445263","https://openalex.org/W2069332261","https://openalex.org/W2070045737","https://openalex.org/W2086957099","https://openalex.org/W2094755136","https://openalex.org/W2121890467","https://openalex.org/W2123368010","https://openalex.org/W2143981217","https://openalex.org/W2150333434","https://openalex.org/W2152143484","https://openalex.org/W2165574222","https://openalex.org/W2230728100","https://openalex.org/W2331727781","https://openalex.org/W2619609791","https://openalex.org/W2899827602","https://openalex.org/W2916975404"],"related_works":["https://openalex.org/W3093522993","https://openalex.org/W2241422244","https://openalex.org/W1017473139","https://openalex.org/W1999339278","https://openalex.org/W2075580158","https://openalex.org/W2266149758","https://openalex.org/W2037964353","https://openalex.org/W2067487252","https://openalex.org/W2053542686","https://openalex.org/W2522873729"],"abstract_inverted_index":null,"counts_by_year":[{"year":2014,"cited_by_count":1}],"updated_date":"2026-02-25T21:11:00.739837","created_date":"2016-06-24T00:00:00"}
