{"id":"https://openalex.org/W2155358697","doi":"https://doi.org/10.1002/jcc.540100209","title":"Optimization of parameters for semiempirical methods II. Applications","display_name":"Optimization of parameters for semiempirical methods II. Applications","publication_year":1989,"publication_date":"1989-03-01","ids":{"openalex":"https://openalex.org/W2155358697","doi":"https://doi.org/10.1002/jcc.540100209","mag":"2155358697"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540100209","doi":"https://doi.org/10.1002/jcc.540100209","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540100209","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"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/A5060242817","display_name":"James J. P. Stewart","orcid":"https://orcid.org/0000-0001-6280-8695","observed_orcids":["https://orcid.org/0000-0001-6280-8695"]},"institutions":[{"id":"https://openalex.org/I430641","display_name":"United States Air Force Academy","ror":"https://ror.org/0055d0g64","country_code":"US","type":"government","lineage":["https://openalex.org/I1330347796","https://openalex.org/I4210089612","https://openalex.org/I4210102105","https://openalex.org/I430641"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"James J. P. Stewart","raw_affiliation_strings":["Frank J. Seiler Research Laboratory, United States Air Force Academy, Colorado Springs, Colorado 80840"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Frank J. Seiler Research Laboratory, United States Air Force Academy, Colorado Springs, Colorado 80840","institution_ids":["https://openalex.org/I430641"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5060242817"],"corresponding_institution_ids":["https://openalex.org/I430641"],"apc_list":{"value":4520,"currency":"USD","value_usd":4520},"apc_paid":null,"fwci":34.6218,"has_fulltext":false,"cited_by_count":3749,"citation_normalized_percentile":{"value":0.999791,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"10","issue":"2","first_page":"221","last_page":"264"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9980000257492065,"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":0.9980000257492065,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.0005000000237487257,"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"}},{"id":"https://openalex.org/T12191","display_name":"Chemical Reaction Mechanisms","score":0.00019999999494757503,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/mndo","display_name":"MNDO","score":0.8970000147819519},{"id":"https://openalex.org/keywords/am1","display_name":"AM1","score":0.9919999837875366},{"id":"https://openalex.org/keywords/enthalpy-of-formation","display_name":"enthalpy of formation","score":0.9629999995231628},{"id":"https://openalex.org/keywords/hypervalent-compounds","display_name":"hypervalent compounds","score":0.9959999918937683},{"id":"https://openalex.org/keywords/ionization-potential","display_name":"ionization potential","score":0.9940000176429749},{"id":"https://openalex.org/keywords/bond-lengths","display_name":"bond lengths","score":0.9470000267028809},{"id":"https://openalex.org/keywords/bond-angles","display_name":"bond angles","score":0.9789999723434448},{"id":"https://openalex.org/keywords/dipole-moment","display_name":"dipole moment","score":0.949999988079071}],"concepts":[{"id":"https://openalex.org/C2778153843","wikidata":"https://www.wikidata.org/wiki/Q6716898","display_name":"MNDO","level":3,"score":0.9947487711906433},{"id":"https://openalex.org/C96149497","wikidata":"https://www.wikidata.org/wiki/Q556957","display_name":"Hypervalent molecule","level":3,"score":0.8051601648330688},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6697891354560852},{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.6511724591255188},{"id":"https://openalex.org/C147368240","wikidata":"https://www.wikidata.org/wiki/Q721706","display_name":"Standard enthalpy of formation","level":2,"score":0.617442786693573},{"id":"https://openalex.org/C147192597","wikidata":"https://www.wikidata.org/wiki/Q483769","display_name":"Ionization energy","level":4,"score":0.5249840617179871},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.5062527060508728},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4724723994731903},{"id":"https://openalex.org/C198291218","wikidata":"https://www.wikidata.org/wiki/Q190382","display_name":"Ionization","level":3,"score":0.35192811489105225},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3348432183265686},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.21334853768348694},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.12655073404312134},{"id":"https://openalex.org/C40875361","wikidata":"https://www.wikidata.org/wiki/Q2356542","display_name":"Reagent","level":2,"score":0.11147969961166382},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540100209","doi":"https://doi.org/10.1002/jcc.540100209","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540100209","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"score":0.47999998927116394,"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":35,"referenced_works":["https://openalex.org/W92586204","https://openalex.org/W1513881378","https://openalex.org/W1976106600","https://openalex.org/W1979564148","https://openalex.org/W1979625809","https://openalex.org/W1981162632","https://openalex.org/W2001146945","https://openalex.org/W2003685350","https://openalex.org/W2005136695","https://openalex.org/W2006930438","https://openalex.org/W2008873087","https://openalex.org/W2011805684","https://openalex.org/W2017406903","https://openalex.org/W2019539423","https://openalex.org/W2022772618","https://openalex.org/W2025460409","https://openalex.org/W2038210983","https://openalex.org/W2045611631","https://openalex.org/W2049126122","https://openalex.org/W2056641273","https://openalex.org/W2067124714","https://openalex.org/W2076142396","https://openalex.org/W2077973224","https://openalex.org/W2078409719","https://openalex.org/W2092778594","https://openalex.org/W2094134296","https://openalex.org/W2111566361","https://openalex.org/W2120439575","https://openalex.org/W2949102516","https://openalex.org/W2964344211","https://openalex.org/W3004921628","https://openalex.org/W3023284336","https://openalex.org/W3214033309","https://openalex.org/W4229616429","https://openalex.org/W4251534019"],"related_works":["https://openalex.org/W2091594127","https://openalex.org/W2358496893","https://openalex.org/W2362836236","https://openalex.org/W1589137290","https://openalex.org/W2153177903","https://openalex.org/W1989539921","https://openalex.org/W1997929888","https://openalex.org/W2123613185","https://openalex.org/W2054176979","https://openalex.org/W1998726815"],"abstract_inverted_index":{"Abstract":[0],"MNDO/AM1\u2010type":[1],"parameters":[2,16,67],"for":[3,14,17,37,44,62,70,83,95],"twelve":[4],"elements":[5],"have":[6],"been":[7],"optimized":[8],"using":[9],"a":[10],"newly":[11],"developed":[12],"method":[13],"optimizing":[15],"semiempirical":[18],"methods.":[19],"With":[20],"the":[21,25,29,52],"new":[22],"method,":[23],"MNDO\u2010PM3,":[24],"average":[26],"difference":[27],"between":[28,93],"predicted":[30],"heats":[31],"of":[32],"formation":[33],"and":[34,43,57,73,77,88,97],"experimental":[35],"values":[36],"657":[38],"compounds":[39],"is":[40],"7.8":[41],"kcal/mol,":[42,59,79],"106":[45],"hypervalent":[46],"compounds,":[47],"13.6":[48],"kcal/mol.":[49],"For":[50],"MNDO":[51,66,96],"equivalent":[53],"differences":[54],"are":[55,68,75,91,104],"13.9":[56],"75.8":[58],"while":[60,99],"those":[61,94],"AM1,":[63,98],"in":[64,101],"which":[65],"used":[69],"aluminum,":[71],"phosphorus,":[72],"sulfur,":[74],"12.7":[76],"83.1":[78],"respectively.":[80],"Average":[81],"errors":[82,100],"ionization":[84],"potentials,":[85],"bond":[86,102],"angles,":[87],"dipole":[89],"moments":[90],"intermediate":[92],"lengths":[103],"slightly":[105],"reduced.":[106]},"counts_by_year":[{"year":2026,"cited_by_count":30},{"year":2025,"cited_by_count":51},{"year":2024,"cited_by_count":59},{"year":2023,"cited_by_count":65},{"year":2022,"cited_by_count":64},{"year":2021,"cited_by_count":80},{"year":2020,"cited_by_count":75},{"year":2019,"cited_by_count":53},{"year":2018,"cited_by_count":48},{"year":2017,"cited_by_count":58},{"year":2016,"cited_by_count":56},{"year":2015,"cited_by_count":45},{"year":2014,"cited_by_count":85},{"year":2013,"cited_by_count":70},{"year":2012,"cited_by_count":84}],"updated_date":"2026-10-18T09:31:52.927876","created_date":"2025-10-10T00:00:00"}
