{"id":"https://openalex.org/W2976355097","doi":"https://doi.org/10.3390/molecules24193478","title":"\u201cTransitivity\u201d: A Code for Computing Kinetic and Related Parameters in Chemical Transformations and Transport Phenomena","display_name":"\u201cTransitivity\u201d: A Code for Computing Kinetic and Related Parameters in Chemical Transformations and Transport Phenomena","publication_year":2019,"publication_date":"2019-09-25","ids":{"openalex":"https://openalex.org/W2976355097","doi":"https://doi.org/10.3390/molecules24193478","mag":"2976355097","pmid":"https://pubmed.ncbi.nlm.nih.gov/31557893","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/6803931"},"language":"en","primary_location":{"id":"doi:10.3390/molecules24193478","doi":"https://doi.org/10.3390/molecules24193478","is_oa":true,"landing_page_url":"http://dx.doi.org/10.3390/molecules24193478","pdf_url":null,"source":{"id":"https://openalex.org/S108911230","display_name":"Molecules","issn_l":"1420-3049","issn":["1420-3049","1433-1373"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["anvur-scientific","cwts-core","doaj","medline","poland-140","russia-white-list-1"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecules","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":"http://dx.doi.org/10.3390/molecules24193478","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5050673178","display_name":"Hugo Gontijo Machado","orcid":"https://orcid.org/0000-0002-9222-6917","observed_orcids":["https://orcid.org/0000-0002-9222-6917"]},"institutions":[{"id":"https://openalex.org/I150729083","display_name":"Universidade de Bras\u00edlia","ror":"https://ror.org/02xfp8v59","country_code":"BR","type":"education","lineage":["https://openalex.org/I150729083"]},{"id":"https://openalex.org/I3129565396","display_name":"Universidade Estadual de Goi\u00e1s","ror":"https://ror.org/03ta25k06","country_code":"BR","type":"education","lineage":["https://openalex.org/I3129565396"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Hugo G. Machado","raw_affiliation_strings":["Grupo de Qu\u00edmica Te\u00f3rica e Estrutural de An\u00e1polis, Centro de Pesquisa e P\u00f3s-Gradua\u00e7\u00e3o. Universidade Estadual de Goi\u00e1s, 75132-400 An\u00e1polis, GO, Brazil","Instituto de Qu\u00edmica, Universidade de Bras\u00edlia, Caixa Postal 4478, 70904-970 Bras\u00edlia, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Grupo de Qu\u00edmica Te\u00f3rica e Estrutural de An\u00e1polis, Centro de Pesquisa e P\u00f3s-Gradua\u00e7\u00e3o. Universidade Estadual de Goi\u00e1s, 75132-400 An\u00e1polis, GO, Brazil","institution_ids":["https://openalex.org/I3129565396"]},{"raw_affiliation_string":"Instituto de Qu\u00edmica, Universidade de Bras\u00edlia, Caixa Postal 4478, 70904-970 Bras\u00edlia, Brazil","institution_ids":["https://openalex.org/I150729083"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058994655","display_name":"Fl\u00e1vio O. Sanches-Neto","orcid":"https://orcid.org/0000-0002-0664-171X","observed_orcids":["https://orcid.org/0000-0002-0664-171X"]},"institutions":[{"id":"https://openalex.org/I150729083","display_name":"Universidade de Bras\u00edlia","ror":"https://ror.org/02xfp8v59","country_code":"BR","type":"education","lineage":["https://openalex.org/I150729083"]},{"id":"https://openalex.org/I3129565396","display_name":"Universidade Estadual de Goi\u00e1s","ror":"https://ror.org/03ta25k06","country_code":"BR","type":"education","lineage":["https://openalex.org/I3129565396"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Fl\u00e1vio O. Sanches-Neto","raw_affiliation_strings":["Grupo de Qu\u00edmica Te\u00f3rica e Estrutural de An\u00e1polis, Centro de Pesquisa e P\u00f3s-Gradua\u00e7\u00e3o. Universidade Estadual de Goi\u00e1s, 75132-400 An\u00e1polis, GO, Brazil","Instituto de Qu\u00edmica, Universidade de Bras\u00edlia, Caixa Postal 4478, 70904-970 Bras\u00edlia, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Grupo de Qu\u00edmica Te\u00f3rica e Estrutural de An\u00e1polis, Centro de Pesquisa e P\u00f3s-Gradua\u00e7\u00e3o. Universidade Estadual de Goi\u00e1s, 75132-400 An\u00e1polis, GO, Brazil","institution_ids":["https://openalex.org/I3129565396"]},{"raw_affiliation_string":"Instituto de Qu\u00edmica, Universidade de Bras\u00edlia, Caixa Postal 4478, 70904-970 Bras\u00edlia, Brazil","institution_ids":["https://openalex.org/I150729083"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000153821","display_name":"Nayara D. Coutinho","orcid":"https://orcid.org/0000-0002-6064-6888","observed_orcids":["https://orcid.org/0000-0002-6064-6888"]},"institutions":[{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Nayara D. Coutinho","raw_affiliation_strings":["Dipartimento di Chimica, Biologia e Biotecnologie, Universit\u00e0 di Perugia, 06123 Perugia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica, Biologia e Biotecnologie, Universit\u00e0 di Perugia, 06123 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015238309","display_name":"Kleber Carlos Mundim","orcid":"https://orcid.org/0000-0001-6238-1513","observed_orcids":["https://orcid.org/0000-0001-6238-1513"]},"institutions":[{"id":"https://openalex.org/I150729083","display_name":"Universidade de Bras\u00edlia","ror":"https://ror.org/02xfp8v59","country_code":"BR","type":"education","lineage":["https://openalex.org/I150729083"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Kleber C. Mundim","raw_affiliation_strings":["Instituto de Qu\u00edmica, Universidade de Bras\u00edlia, Caixa Postal 4478, 70904-970 Bras\u00edlia, Brazil"],"raw_orcid":"https://orcid.org/0000-0001-6238-1513","affiliations":[{"raw_affiliation_string":"Instituto de Qu\u00edmica, Universidade de Bras\u00edlia, Caixa Postal 4478, 70904-970 Bras\u00edlia, Brazil","institution_ids":["https://openalex.org/I150729083"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039625812","display_name":"Federico Palazzetti","orcid":"https://orcid.org/0000-0002-1361-0524","observed_orcids":["https://orcid.org/0000-0002-1361-0524"]},"institutions":[{"id":"https://openalex.org/I27483092","display_name":"University of Perugia","ror":"https://ror.org/00x27da85","country_code":"IT","type":"education","lineage":["https://openalex.org/I27483092"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Federico Palazzetti","raw_affiliation_strings":["Dipartimento di Chimica, Biologia e Biotecnologie, Universit\u00e0 di Perugia, 06123 Perugia, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica, Biologia e Biotecnologie, Universit\u00e0 di Perugia, 06123 Perugia, Italy","institution_ids":["https://openalex.org/I27483092"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5004973600","display_name":"Valter Henrique Carvalho-Silva","orcid":"https://orcid.org/0000-0002-7411-0099","observed_orcids":["https://orcid.org/0000-0002-7411-0099"]},"institutions":[{"id":"https://openalex.org/I150729083","display_name":"Universidade de Bras\u00edlia","ror":"https://ror.org/02xfp8v59","country_code":"BR","type":"education","lineage":["https://openalex.org/I150729083"]},{"id":"https://openalex.org/I3129565396","display_name":"Universidade Estadual de Goi\u00e1s","ror":"https://ror.org/03ta25k06","country_code":"BR","type":"education","lineage":["https://openalex.org/I3129565396"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Valter H. Carvalho-Silva","raw_affiliation_strings":["Grupo de Qu\u00edmica Te\u00f3rica e Estrutural de An\u00e1polis, Centro de Pesquisa e P\u00f3s-Gradua\u00e7\u00e3o. Universidade Estadual de Goi\u00e1s, 75132-400 An\u00e1polis, GO, Brazil","Instituto de Qu\u00edmica, Universidade de Bras\u00edlia, Caixa Postal 4478, 70904-970 Bras\u00edlia, Brazil"],"raw_orcid":"https://orcid.org/0000-0002-7411-0099","affiliations":[{"raw_affiliation_string":"Grupo de Qu\u00edmica Te\u00f3rica e Estrutural de An\u00e1polis, Centro de Pesquisa e P\u00f3s-Gradua\u00e7\u00e3o. Universidade Estadual de Goi\u00e1s, 75132-400 An\u00e1polis, GO, Brazil","institution_ids":["https://openalex.org/I3129565396"]},{"raw_affiliation_string":"Instituto de Qu\u00edmica, Universidade de Bras\u00edlia, Caixa Postal 4478, 70904-970 Bras\u00edlia, Brazil","institution_ids":["https://openalex.org/I150729083"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5000153821","https://openalex.org/A5004973600","https://openalex.org/A5039625812","https://openalex.org/A5050673178","https://openalex.org/A5058994655"],"corresponding_institution_ids":["https://openalex.org/I150729083","https://openalex.org/I27483092","https://openalex.org/I3129565396"],"apc_list":{"value":1800,"currency":"CHF","value_usd":1824},"apc_paid":{"value":1800,"currency":"CHF","value_usd":1824},"fwci":2.1055,"has_fulltext":true,"cited_by_count":29,"citation_normalized_percentile":{"value":0.87707279,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":98},"biblio":{"volume":"24","issue":"19","first_page":"3478","last_page":"3478"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.8134999871253967,"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"}},"topics":[{"id":"https://openalex.org/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.8134999871253967,"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/T12358","display_name":"Thermal and Kinetic Analysis","score":0.0957999974489212,"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":0.04280000180006027,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/apparent-activation-energy","display_name":"apparent activation energy","score":0.8809999823570251},{"id":"https://openalex.org/keywords/non-arrhenius-kinetics","display_name":"non-Arrhenius kinetics","score":0.8460000157356262},{"id":"https://openalex.org/keywords/low-temperature-kinetics","display_name":"low-temperature kinetics","score":0.7429999709129333},{"id":"https://openalex.org/keywords/rate-constants","display_name":"rate constants","score":0.7620000243186951},{"id":"https://openalex.org/keywords/transition-state-theory","display_name":"transition state theory","score":0.8050000071525574},{"id":"https://openalex.org/keywords/tunneling-corrections","display_name":"tunneling corrections","score":0.9240000247955322},{"id":"https://openalex.org/keywords/kramers-theory","display_name":"Kramers theory","score":0.6679999828338623},{"id":"https://openalex.org/keywords/solvent-effects","display_name":"solvent effects","score":0.7879999876022339},{"id":"https://openalex.org/keywords/graphical-user-interface","display_name":"graphical user interface","score":0.6660000085830688}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6066902875900269},{"id":"https://openalex.org/C86183883","wikidata":"https://www.wikidata.org/wiki/Q507505","display_name":"Arrhenius equation","level":3,"score":0.5605514645576477},{"id":"https://openalex.org/C43126263","wikidata":"https://www.wikidata.org/wiki/Q128751","display_name":"Source code","level":2,"score":0.5148562788963318},{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.5017058849334717},{"id":"https://openalex.org/C191399111","wikidata":"https://www.wikidata.org/wiki/Q64861","display_name":"Transitive relation","level":2,"score":0.4703775942325592},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.391751766204834},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.343021035194397},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.32858794927597046},{"id":"https://openalex.org/C95121573","wikidata":"https://www.wikidata.org/wiki/Q190474","display_name":"Activation energy","level":2,"score":0.2828240692615509},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2522057890892029},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.21754378080368042},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.20292294025421143},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.17809030413627625},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.16612547636032104},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":5,"locations":[{"id":"doi:10.3390/molecules24193478","doi":"https://doi.org/10.3390/molecules24193478","is_oa":true,"landing_page_url":"http://dx.doi.org/10.3390/molecules24193478","pdf_url":null,"source":{"id":"https://openalex.org/S108911230","display_name":"Molecules","issn_l":"1420-3049","issn":["1420-3049","1433-1373"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["anvur-scientific","cwts-core","doaj","medline","poland-140","russia-white-list-1"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecules","raw_type":"journal-article"},{"id":"pmh:oai:pubmedcentral.nih.gov:6803931","doi":null,"is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC6803931/","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC6803931/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":"Molecules","raw_type":"Text"},{"id":"pmh:oai:europepmc.org:5817101","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/6803931","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"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":null,"raw_type":"Text"},{"id":"pmid:31557893","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31557893","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":"Molecules (Basel, Switzerland)","raw_type":"Journal Article"},{"id":"pmh:oai:doaj.org/article:f297f9271e8140b4903c55892cf12920","doi":null,"is_oa":true,"landing_page_url":"https://doaj.org/article/f297f9271e8140b4903c55892cf12920","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":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Molecules, Vol 24, Iss 19, p 3478 (2019)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.3390/molecules24193478","doi":"https://doi.org/10.3390/molecules24193478","is_oa":true,"landing_page_url":"http://dx.doi.org/10.3390/molecules24193478","pdf_url":null,"source":{"id":"https://openalex.org/S108911230","display_name":"Molecules","issn_l":"1420-3049","issn":["1420-3049","1433-1373"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["anvur-scientific","cwts-core","doaj","medline","poland-140","russia-white-list-1"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecules","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1840511785","display_name":null,"funder_award_id":"SIR 2014","funder_id":"https://openalex.org/F4320321873","funder_display_name":"Ministero dell\u2019Istruzione, dell\u2019Universit\u00e0 e della Ricerca"},{"id":"https://openalex.org/G3831554711","display_name":null,"funder_award_id":"406063/2016-8","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"},{"id":"https://openalex.org/G5653088654","display_name":null,"funder_award_id":"01/2016","funder_id":"https://openalex.org/F4320321091","funder_display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior"},{"id":"https://openalex.org/G6076881749","display_name":null,"funder_award_id":"01/2016","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"},{"id":"https://openalex.org/G611330818","display_name":null,"funder_award_id":"2016\u20108","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"},{"id":"https://openalex.org/G6667561454","display_name":null,"funder_award_id":"RBSI14U3VF","funder_id":"https://openalex.org/F4320321873","funder_display_name":"Ministero dell\u2019Istruzione, dell\u2019Universit\u00e0 e della Ricerca"},{"id":"https://openalex.org/G685859623","display_name":null,"funder_award_id":"Universal 01/2016","funder_id":"https://openalex.org/F4320322025","funder_display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico"},{"id":"https://openalex.org/G7863985718","display_name":null,"funder_award_id":"406063/2016-8","funder_id":"https://openalex.org/F4320321091","funder_display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior"}],"funders":[{"id":"https://openalex.org/F4320321091","display_name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior","ror":"https://ror.org/00x0ma614"},{"id":"https://openalex.org/F4320321873","display_name":"Ministero dell\u2019Istruzione, dell\u2019Universit\u00e0 e della Ricerca","ror":"https://ror.org/0166hxq48"},{"id":"https://openalex.org/F4320322025","display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","ror":"https://ror.org/03swz6y49"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2976355097.pdf","grobid_xml":"https://content.openalex.org/works/W2976355097.grobid-xml"},"referenced_works_count":101,"referenced_works":["https://openalex.org/W124146346","https://openalex.org/W140901934","https://openalex.org/W1489675323","https://openalex.org/W1512716428","https://openalex.org/W1681177208","https://openalex.org/W1869964985","https://openalex.org/W1932767777","https://openalex.org/W1944915281","https://openalex.org/W1965110099","https://openalex.org/W1969737899","https://openalex.org/W1975309292","https://openalex.org/W1981484514","https://openalex.org/W1984722979","https://openalex.org/W1986933837","https://openalex.org/W1994966550","https://openalex.org/W1997128703","https://openalex.org/W1998086486","https://openalex.org/W1999872893","https://openalex.org/W1999977692","https://openalex.org/W2003734227","https://openalex.org/W2006234707","https://openalex.org/W2013032090","https://openalex.org/W2017282639","https://openalex.org/W2019304432","https://openalex.org/W2023088551","https://openalex.org/W2025396755","https://openalex.org/W2029581677","https://openalex.org/W2034561685","https://openalex.org/W2037375608","https://openalex.org/W2047723546","https://openalex.org/W2049443642","https://openalex.org/W2057206707","https://openalex.org/W2058903757","https://openalex.org/W2068453639","https://openalex.org/W2073780783","https://openalex.org/W2080841112","https://openalex.org/W2083058985","https://openalex.org/W2085266415","https://openalex.org/W2087263011","https://openalex.org/W2089234877","https://openalex.org/W2090627946","https://openalex.org/W2091855151","https://openalex.org/W2094072492","https://openalex.org/W2095169149","https://openalex.org/W2109492863","https://openalex.org/W2109606373","https://openalex.org/W2115970760","https://openalex.org/W2117172704","https://openalex.org/W2118145264","https://openalex.org/W2127400370","https://openalex.org/W2134181676","https://openalex.org/W2159107979","https://openalex.org/W2163920704","https://openalex.org/W2164901225","https://openalex.org/W2165180793","https://openalex.org/W2167029800","https://openalex.org/W2198778332","https://openalex.org/W2225729506","https://openalex.org/W2255435266","https://openalex.org/W2277091242","https://openalex.org/W2315865098","https://openalex.org/W2318430920","https://openalex.org/W2319246235","https://openalex.org/W2326203395","https://openalex.org/W2328159590","https://openalex.org/W2329495310","https://openalex.org/W2376532524","https://openalex.org/W2380593613","https://openalex.org/W2395843336","https://openalex.org/W2473469606","https://openalex.org/W2476698033","https://openalex.org/W2507431107","https://openalex.org/W2518520268","https://openalex.org/W2551886971","https://openalex.org/W2568932227","https://openalex.org/W2582309901","https://openalex.org/W2603964587","https://openalex.org/W2610538677","https://openalex.org/W2734420118","https://openalex.org/W2748607584","https://openalex.org/W2756453752","https://openalex.org/W2790088533","https://openalex.org/W2885669559","https://openalex.org/W2888803049","https://openalex.org/W2890857313","https://openalex.org/W2892115493","https://openalex.org/W2898139345","https://openalex.org/W2898213129","https://openalex.org/W2911839679","https://openalex.org/W2947457847","https://openalex.org/W2953545453","https://openalex.org/W2961252233","https://openalex.org/W2979139240","https://openalex.org/W2983171147","https://openalex.org/W3020848174","https://openalex.org/W3021518424","https://openalex.org/W3080213028","https://openalex.org/W4233045684","https://openalex.org/W4238037617","https://openalex.org/W4249841422","https://openalex.org/W6677343356"],"related_works":["https://openalex.org/W2947457847","https://openalex.org/W4389420214","https://openalex.org/W3020848174","https://openalex.org/W7120401301","https://openalex.org/W4402985255","https://openalex.org/W2067646338","https://openalex.org/W2551886971","https://openalex.org/W2888803049","https://openalex.org/W2109492863","https://openalex.org/W2603964587"],"abstract_inverted_index":{"The":[0,185],"Transitivity":[1,68,105],"function,":[2],"defined":[3],"in":[4,71,133,173],"terms":[5],"of":[6,9,47,59,92,96,121,154,158,187,197,214],"the":[7,10,15,38,45,54,67,90,93,102,114,135,144,155,212],"reciprocal":[8],"apparent":[11],"activation":[12],"energy,":[13],"measures":[14],"propensity":[16],"for":[17,27,52,99,143,183,230,253],"a":[18,25,48,73,119,208,225,239],"reaction":[19,148],"to":[20,33,88,167,200,247,258],"proceed":[21],"and":[22,56,61,81,104,130,157,180,194,227,255,264],"can":[23,110],"provide":[24,248],"tool":[26,229,252],"implementing":[28],"phenomenological":[29],"kinetic":[30,55],"models.":[31],"Applications":[32],"systems":[34],"which":[35,210,244],"deviate":[36],"from":[37,101,233],"Arrhenius":[39,103],"law":[40],"at":[41,205],"low":[42,206],"temperature":[43,94],"encouraged":[44],"development":[46],"user-friendly":[49],"graphical":[50,242],"interface":[51,243],"estimating":[53],"thermodynamic":[57],"parameters":[58],"physical":[60],"chemical":[62],"processes.":[63],"Here,":[64],"we":[65,245],"document":[66],"code,":[69],"written":[70],"Python,":[72],"free":[74],"open-source":[75],"code":[76,189,222],"compatible":[77],"with":[78,202],"Windows,":[79],"Linux":[80],"macOS":[82],"platforms.":[83],"Procedures":[84],"are":[85,177],"made":[86,181],"available":[87,182],"evaluate":[89],"phenomenology":[91],"dependence":[95],"rate":[97,108,149],"constants":[98,109],"processes":[100],"plots.":[106],"Reaction":[107],"be":[111],"calculated":[112],"by":[113],"traditional":[115],"Transition-State":[116],"Theory":[117],"using":[118],"set":[120],"one-dimensional":[122],"tunneling":[123],"corrections":[124],"(Bell":[125],"(1935),":[126],"Bell":[127],"(1958),":[128],"Skodje":[129],"Truhlar":[131],"and,":[132],"particular,":[134],"deformed":[136],"(":[137],"d":[138,198],"-TST)":[139],"approach).":[140],"To":[141],"account":[142],"solvent":[145],"effect":[146],"on":[147],"constant,":[150],"implementation":[151],"is":[152,165,190,211],"given":[153],"Kramers":[156],"Collins\u2013Kimball":[159],"formulations.":[160],"An":[161],"input":[162],"file":[163],"generator":[164],"provided":[166],"run":[168],"various":[169],"molecular":[170],"dynamics":[171],"approaches":[172],"CPMD":[174],"code.":[175],"Examples":[176],"worked":[178],"out":[179],"testing.":[184],"novelty":[186],"this":[188,221],"its":[191],"general":[192],"scope":[193],"particular":[195],"exploit":[196],"-formulations":[199],"cope":[201],"non-Arrhenius":[203],"behavior":[204],"temperatures,":[207],"topic":[209],"focus":[213],"recent":[215],"intense":[216],"investigations.":[217],"We":[218],"expect":[219],"that":[220],"serves":[223],"as":[224,256],"quick":[226],"practical":[228],"data":[231],"documentation":[232],"electronic":[234],"structure":[235],"calculations:":[236],"It":[237],"presents":[238],"very":[240],"intuitive":[241],"believe":[246],"an":[249],"excellent":[250],"working":[251],"researchers":[254],"courseware":[257],"teach":[259],"statistical":[260],"thermodynamics,":[261],"thermochemistry,":[262],"kinetics,":[263],"related":[265],"areas.":[266]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":7},{"year":2019,"cited_by_count":3}],"updated_date":"2026-11-12T12:28:57.059296","created_date":"2019-10-03T00:00:00"}