{"id":"https://openalex.org/W2046007785","doi":"https://doi.org/10.1002/(sici)1096-987x(199908)20:11<1130::aid-jcc3>3.0.co;2-3","title":"Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane","display_name":"Prediction of approximate transition states by Bell-Evans-Polanyi principle: II. Gas phase unimolecular decomposition of methyldioxirane","publication_year":1999,"publication_date":"1999-08-01","ids":{"openalex":"https://openalex.org/W2046007785","doi":"https://doi.org/10.1002/(sici)1096-987x(199908)20:11<1130::aid-jcc3>3.0.co;2-3","mag":"2046007785"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199908)20:11<1130::aid-jcc3>3.0.co;2-3","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199908)20:11<1130::aid-jcc3>3.0.co;2-3","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,"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"},"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/A5067761441","display_name":"Josep M. Anglada","orcid":"https://orcid.org/0000-0003-4526-3624"},"institutions":[{"id":"https://openalex.org/I4210130319","display_name":"Instituto de Investigaciones Qu\u00edmicas y Ambientales de Barcelona","ror":"https://ror.org/03f5bh097","country_code":"ES","type":"facility","lineage":["https://openalex.org/I134820265","https://openalex.org/I4210130319"]},{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Josep Maria Anglada","raw_affiliation_strings":["Institut d'Investigacions Qui\u0301miques i Ambientals, CID\u2013CSIC, Barcelona, Catalunya, Spain","Josep Maria Anglada, Institut d'Investigacions Qui\u0301miques i Ambientals, CID\u2013CSIC, Barcelona, Catalunya, Spain","Josep Maria Bofill, Departament de Qui\u0301mica Organica i Centre Especial de Recerca en Qui\u0301mica Teo\u0300rica, Universitat de Barcelona, Marti\u0301 i Franque\u0300s 1, E-08028 Barcelona, Catalunya, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut d'Investigacions Qui\u0301miques i Ambientals, CID\u2013CSIC, Barcelona, Catalunya, Spain","institution_ids":["https://openalex.org/I4210130319"]},{"raw_affiliation_string":"Josep Maria Anglada, Institut d'Investigacions Qui\u0301miques i Ambientals, CID\u2013CSIC, Barcelona, Catalunya, Spain","institution_ids":["https://openalex.org/I4210130319"]},{"raw_affiliation_string":"Josep Maria Bofill, Departament de Qui\u0301mica Organica i Centre Especial de Recerca en Qui\u0301mica Teo\u0300rica, Universitat de Barcelona, Marti\u0301 i Franque\u0300s 1, E-08028 Barcelona, Catalunya, Spain","institution_ids":["https://openalex.org/I71999127"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111682087","display_name":"Emili Besal\ufffd","orcid":null},"institutions":[{"id":"https://openalex.org/I251424209","display_name":"Universitat de Girona","ror":"https://ror.org/01xdxns91","country_code":"ES","type":"education","lineage":["https://openalex.org/I251424209"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Emili Besal\ufffd","raw_affiliation_strings":["Institut de Qui\u0301mica Computacional i Departament de Qui\u0301mica, Universitat de Girona, Girona, Catalunya, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut de Qui\u0301mica Computacional i Departament de Qui\u0301mica, Universitat de Girona, Girona, Catalunya, Spain","institution_ids":["https://openalex.org/I251424209"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045879904","display_name":"Josep Mar\u00eda Bofill","orcid":"https://orcid.org/0000-0002-0974-4618"},"institutions":[{"id":"https://openalex.org/I4210130319","display_name":"Instituto de Investigaciones Qu\u00edmicas y Ambientales de Barcelona","ror":"https://ror.org/03f5bh097","country_code":"ES","type":"facility","lineage":["https://openalex.org/I134820265","https://openalex.org/I4210130319"]},{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":true,"raw_author_name":"Josep Maria Bofill","raw_affiliation_strings":["Departament de Qui\u0301mica Organica i Centre Especial de Recerca en Qui\u0301mica Teo\u0300rica, Universitat de Barcelona, Marti\u0301 i Franque\u0300s 1, E-08028 Barcelona, Catalunya, Spain","Josep Maria Anglada, Institut d'Investigacions Qui\u0301miques i Ambientals, CID\u2013CSIC, Barcelona, Catalunya, Spain","Josep Maria Bofill, Departament de Qui\u0301mica Organica i Centre Especial de Recerca en Qui\u0301mica Teo\u0300rica, Universitat de Barcelona, Marti\u0301 i Franque\u0300s 1, E-08028 Barcelona, Catalunya, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departament de Qui\u0301mica Organica i Centre Especial de Recerca en Qui\u0301mica Teo\u0300rica, Universitat de Barcelona, Marti\u0301 i Franque\u0300s 1, E-08028 Barcelona, Catalunya, Spain","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Josep Maria Anglada, Institut d'Investigacions Qui\u0301miques i Ambientals, CID\u2013CSIC, Barcelona, Catalunya, Spain","institution_ids":["https://openalex.org/I4210130319"]},{"raw_affiliation_string":"Josep Maria Bofill, Departament de Qui\u0301mica Organica i Centre Especial de Recerca en Qui\u0301mica Teo\u0300rica, Universitat de Barcelona, Marti\u0301 i Franque\u0300s 1, E-08028 Barcelona, Catalunya, Spain","institution_ids":["https://openalex.org/I71999127"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028298273","display_name":"Ram\u00f3n Crehuet","orcid":"https://orcid.org/0000-0002-6687-382X"},"institutions":[{"id":"https://openalex.org/I4210130319","display_name":"Instituto de Investigaciones Qu\u00edmicas y Ambientales de Barcelona","ror":"https://ror.org/03f5bh097","country_code":"ES","type":"facility","lineage":["https://openalex.org/I134820265","https://openalex.org/I4210130319"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Ramon Crehuet","raw_affiliation_strings":["Institut d'Investigacions Qui\u0301miques i Ambientals, CID\u2013CSIC, Barcelona, Catalunya, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut d'Investigacions Qui\u0301miques i Ambientals, CID\u2013CSIC, Barcelona, Catalunya, Spain","institution_ids":["https://openalex.org/I4210130319"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5045879904","https://openalex.org/A5067761441"],"corresponding_institution_ids":["https://openalex.org/I4210130319","https://openalex.org/I71999127"],"apc_list":{"value":4520,"currency":"USD","value_usd":4520},"apc_paid":null,"fwci":0.8511,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.69884975,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"20","issue":"11","first_page":"1130","last_page":"1137"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9991999864578247,"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":0.9991999864578247,"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.9898999929428101,"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/T12191","display_name":"Chemical Reaction Mechanisms","score":0.9832000136375427,"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/dissociation","display_name":"Dissociation (chemistry)","score":0.6232460737228394},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5887106657028198},{"id":"https://openalex.org/keywords/transition-state","display_name":"Transition state","score":0.5862679481506348},{"id":"https://openalex.org/keywords/gas-phase","display_name":"Gas phase","score":0.5719272494316101},{"id":"https://openalex.org/keywords/transition-state-theory","display_name":"Transition state theory","score":0.5328375101089478},{"id":"https://openalex.org/keywords/decomposition","display_name":"Decomposition","score":0.5134001970291138},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4864916205406189},{"id":"https://openalex.org/keywords/quadratic-equation","display_name":"Quadratic equation","score":0.4860385060310364},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.4703415036201477},{"id":"https://openalex.org/keywords/state","display_name":"State (computer science)","score":0.41385209560394287},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.36519402265548706},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.3479039669036865},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.32973814010620117},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.26096051931381226},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.24875512719154358},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2283155918121338},{"id":"https://openalex.org/keywords/reaction-rate-constant","display_name":"Reaction rate constant","score":0.13532984256744385},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.10565483570098877},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.0869922935962677}],"concepts":[{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.6232460737228394},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5887106657028198},{"id":"https://openalex.org/C89031862","wikidata":"https://www.wikidata.org/wiki/Q906964","display_name":"Transition state","level":3,"score":0.5862679481506348},{"id":"https://openalex.org/C3020013744","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Gas phase","level":2,"score":0.5719272494316101},{"id":"https://openalex.org/C57476982","wikidata":"https://www.wikidata.org/wiki/Q582857","display_name":"Transition state theory","level":4,"score":0.5328375101089478},{"id":"https://openalex.org/C124681953","wikidata":"https://www.wikidata.org/wiki/Q339062","display_name":"Decomposition","level":2,"score":0.5134001970291138},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4864916205406189},{"id":"https://openalex.org/C129844170","wikidata":"https://www.wikidata.org/wiki/Q41299","display_name":"Quadratic equation","level":2,"score":0.4860385060310364},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.4703415036201477},{"id":"https://openalex.org/C48103436","wikidata":"https://www.wikidata.org/wiki/Q599031","display_name":"State (computer science)","level":2,"score":0.41385209560394287},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.36519402265548706},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.3479039669036865},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.32973814010620117},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.26096051931381226},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.24875512719154358},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2283155918121338},{"id":"https://openalex.org/C93391505","wikidata":"https://www.wikidata.org/wiki/Q658700","display_name":"Reaction rate constant","level":3,"score":0.13532984256744385},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.10565483570098877},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0869922935962677},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199908)20:11<1130::aid-jcc3>3.0.co;2-3","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199908)20:11<1130::aid-jcc3>3.0.co;2-3","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,"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":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320323428","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":33,"referenced_works":["https://openalex.org/W73873465","https://openalex.org/W1557339197","https://openalex.org/W1963688013","https://openalex.org/W1971275758","https://openalex.org/W1971457659","https://openalex.org/W1973483540","https://openalex.org/W1983512665","https://openalex.org/W1984327071","https://openalex.org/W1987561572","https://openalex.org/W1989651238","https://openalex.org/W1990377922","https://openalex.org/W2000506423","https://openalex.org/W2002437836","https://openalex.org/W2010721993","https://openalex.org/W2012982996","https://openalex.org/W2031856796","https://openalex.org/W2034985446","https://openalex.org/W2035269596","https://openalex.org/W2049996223","https://openalex.org/W2050891247","https://openalex.org/W2063511039","https://openalex.org/W2067899217","https://openalex.org/W2071181896","https://openalex.org/W2072499909","https://openalex.org/W2075470113","https://openalex.org/W2084034186","https://openalex.org/W2085917192","https://openalex.org/W2088152348","https://openalex.org/W2093659080","https://openalex.org/W2094642658","https://openalex.org/W2094938847","https://openalex.org/W2147998764","https://openalex.org/W2171894480"],"related_works":["https://openalex.org/W2809299523","https://openalex.org/W2066144076","https://openalex.org/W2152930791","https://openalex.org/W2291217362","https://openalex.org/W3004694206","https://openalex.org/W2021629121","https://openalex.org/W2053322036","https://openalex.org/W2093276763","https://openalex.org/W2146682777","https://openalex.org/W3011858795"],"abstract_inverted_index":{"We":[0],"apply":[1],"a":[2],"model":[3,49],"of":[4,29,74,100,113,130],"the":[5,11,26,56,62,70,75,78,93,105,111,118,125],"Bell\u2013Evans\u2013Polanyi":[6],"principle":[7],"(BEP)":[8],"proposed":[9],"in":[10,83,110],"accompanying":[12],"article":[13],"(Part":[14],"I)":[15],"and":[16,35,44,85,102,127],"CASSCF":[17,126],"wave":[18],"functions":[19],"to":[20,104],"locate":[21],"approximate":[22],"transition":[23,57,94,106],"structures":[24],"for":[25,55,61,92],"unimolecular":[27],"decomposition":[28],"methyldioxirane":[30],"(1)":[31],"into":[32,37,65],"methyldioximethane":[33],"(2)":[34],"2":[36,84],"acetic":[38],"acid":[39],"(3),":[40],"formyl":[41],"acetate":[42],"(4),":[43],"CO2+CH4":[45,86],"(5),":[46],"respectively.":[47],"The":[48,97],"provides":[50],"very":[51],"good":[52],"starting":[53,90],"geometries":[54],"structure":[58,107],"search":[59],"except":[60],"dissociation":[63],"step":[64],"CO2+CH4.":[66],"In":[67,116],"this":[68,114],"case,":[69],"minimum":[71],"crossing":[72],"point":[73,91],"interaction":[76],"between":[77],"two":[79],"quadratic":[80],"surfaces":[81],"centered":[82],"is":[87],"an":[88],"acceptable":[89],"state":[95],"search.":[96],"contribution":[98],"weights":[99],"reactants":[101],"products":[103],"are":[108,122],"given":[109],"context":[112],"method.":[115],"addition,":[117],"relative":[119],"activation":[120],"energies":[121],"provided":[123],"at":[124],"CCSD(T)":[128],"levels":[129],"theory.":[131],"\u00a91999":[132],"John":[133],"Wiley":[134],"&":[135],"Sons,":[136],"Inc.":[137],"J":[138],"Comput":[139],"Chem":[140],"20:":[141],"1130\u20131137,":[142],"1999":[143]},"counts_by_year":[{"year":2020,"cited_by_count":1}],"updated_date":"2026-08-21T09:56:20.448147","created_date":"2025-10-10T00:00:00"}
