{"id":"https://openalex.org/W2089822650","doi":"https://doi.org/10.1016/j.comptc.2013.02.013","title":"A theoretical study of H- and I-abstraction reactions from CH3I molecule by I (2P3/2) atom and IO radical","display_name":"A theoretical study of H- and I-abstraction reactions from CH3I molecule by I (2P3/2) atom and IO radical","publication_year":2013,"publication_date":"2013-03-01","ids":{"openalex":"https://openalex.org/W2089822650","doi":"https://doi.org/10.1016/j.comptc.2013.02.013","mag":"2089822650"},"language":"en","primary_location":{"id":"doi:10.1016/j.comptc.2013.02.013","doi":"https://doi.org/10.1016/j.comptc.2013.02.013","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.comptc.2013.02.013","pdf_url":null,"source":{"id":"https://openalex.org/S137947318","display_name":"Computational and Theoretical Chemistry","issn_l":"2210-271X","issn":["2210-271X","2210-2728"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","norway-1","poland-40","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational and Theoretical Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5066987184","display_name":"Thibaud Cours","orcid":"https://orcid.org/0000-0002-1326-5548","observed_orcids":["https://orcid.org/0000-0002-1326-5548"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210130789","display_name":"Groupe de Spectrom\u00e9trie Mol\u00e9culaire et Atmosph\u00e9rique","ror":"https://ror.org/03vyzg221","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I4210098836","https://openalex.org/I4210130789","https://openalex.org/I96226040"]},{"id":"https://openalex.org/I96226040","display_name":"Universit\u00e9 de Reims Champagne-Ardenne","ror":"https://ror.org/03hypw319","country_code":"FR","type":"education","lineage":["https://openalex.org/I96226040"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Thibaud Cours","raw_affiliation_strings":["Groupe de Spectrom\u00e9trie Mol\u00e9culaire et Atmosph\u00e9rique (GSMA), UMR CNRS 6089, Universit\u00e9 de Reims Champagne-Ardenne, Facult\u00e9 des Sciences, BP 1039, 51687 Reims Cedex 2, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Groupe de Spectrom\u00e9trie Mol\u00e9culaire et Atmosph\u00e9rique (GSMA), UMR CNRS 6089, Universit\u00e9 de Reims Champagne-Ardenne, Facult\u00e9 des Sciences, BP 1039, 51687 Reims Cedex 2, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210130789","https://openalex.org/I96226040"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073442714","display_name":"S\u00e9bastien Canneaux","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I2279609970","display_name":"Universit\u00e9 de Lille","ror":"https://ror.org/02kzqn938","country_code":"FR","type":"education","lineage":["https://openalex.org/I2279609970"]},{"id":"https://openalex.org/I4210139807","display_name":"PhysicoChimie des Processus de Combustion et de l'Atmosph\u00e8re","ror":"https://ror.org/03k9wer31","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I2279609970","https://openalex.org/I4210095849","https://openalex.org/I4210139807"]},{"id":"https://openalex.org/I4387154560","display_name":"Universit\u00e9 Lille 1","ror":"https://ror.org/040hwdc70","country_code":"FR","type":"education","lineage":["https://openalex.org/I2279609970","https://openalex.org/I4387154560"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"S\u00e9bastien Canneaux","raw_affiliation_strings":["PhysicoChimie des Processus de Combustion et de l\u2019Atmosph\u00e8re (PC2A), UMR CNRS 8522, B\u00e2t. C11, Universit\u00e9 Lille1, Sciences et Technologies, Cit\u00e9 scientifique, 59655 Villeneuve d\u2019Ascq Cedex, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"PhysicoChimie des Processus de Combustion et de l\u2019Atmosph\u00e8re (PC2A), UMR CNRS 8522, B\u00e2t. C11, Universit\u00e9 Lille1, Sciences et Technologies, Cit\u00e9 scientifique, 59655 Villeneuve d\u2019Ascq Cedex, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I2279609970","https://openalex.org/I4210139807","https://openalex.org/I4387154560"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076977687","display_name":"Catherine Hammaecher","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Catherine Hammaecher","raw_affiliation_strings":["Universit\u00e9 Lille1 Sciences et Technologies, Cit\u00e9 scientifique, 59655 Villeneuve d\u2019Ascq Cedex, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universit\u00e9 Lille1 Sciences et Technologies, Cit\u00e9 scientifique, 59655 Villeneuve d\u2019Ascq Cedex, France","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5063610986","display_name":"Marc Ribaucour","orcid":"https://orcid.org/0000-0002-5982-7569","observed_orcids":["https://orcid.org/0000-0002-5982-7569"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I2279609970","display_name":"Universit\u00e9 de Lille","ror":"https://ror.org/02kzqn938","country_code":"FR","type":"education","lineage":["https://openalex.org/I2279609970"]},{"id":"https://openalex.org/I4210139807","display_name":"PhysicoChimie des Processus de Combustion et de l'Atmosph\u00e8re","ror":"https://ror.org/03k9wer31","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I2279609970","https://openalex.org/I4210095849","https://openalex.org/I4210139807"]},{"id":"https://openalex.org/I4387154560","display_name":"Universit\u00e9 Lille 1","ror":"https://ror.org/040hwdc70","country_code":"FR","type":"education","lineage":["https://openalex.org/I2279609970","https://openalex.org/I4387154560"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Marc Ribaucour","raw_affiliation_strings":["PhysicoChimie des Processus de Combustion et de l\u2019Atmosph\u00e8re (PC2A), UMR CNRS 8522, B\u00e2t. C11, Universit\u00e9 Lille1, Sciences et Technologies, Cit\u00e9 scientifique, 59655 Villeneuve d\u2019Ascq Cedex, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"PhysicoChimie des Processus de Combustion et de l\u2019Atmosph\u00e8re (PC2A), UMR CNRS 8522, B\u00e2t. C11, Universit\u00e9 Lille1, Sciences et Technologies, Cit\u00e9 scientifique, 59655 Villeneuve d\u2019Ascq Cedex, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I2279609970","https://openalex.org/I4210139807","https://openalex.org/I4387154560"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5063610986","https://openalex.org/A5073442714"],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I2279609970","https://openalex.org/I4210139807","https://openalex.org/I4387154560"],"apc_list":{"value":3870,"currency":"USD","value_usd":3870},"apc_paid":null,"fwci":0.4819,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.5778699,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":96},"biblio":{"volume":"1012","issue":null,"first_page":"72","last_page":"83"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.5536999702453613,"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":0.5536999702453613,"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":0.210099995136261,"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/T10075","display_name":"Atmospheric chemistry and aerosols","score":0.08500000089406967,"subfield":{"id":"https://openalex.org/subfields/1902","display_name":"Atmospheric Science"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/methyl-iodide","display_name":"methyl iodide","score":0.8100000023841858},{"id":"https://openalex.org/keywords/hydrogen-abstraction","display_name":"hydrogen abstraction","score":0.6169999837875366},{"id":"https://openalex.org/keywords/iodine-atoms","display_name":"iodine atoms","score":0.7850000262260437},{"id":"https://openalex.org/keywords/rate-constants","display_name":"rate constants","score":0.7599999904632568},{"id":"https://openalex.org/keywords/temperature-dependence","display_name":"temperature dependence","score":0.578000009059906},{"id":"https://openalex.org/keywords/arrhenius-parameters","display_name":"Arrhenius parameters","score":0.6499999761581421},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"potential energy surface","score":0.6309999823570251},{"id":"https://openalex.org/keywords/transition-state-theory","display_name":"transition state theory","score":0.7099999785423279},{"id":"https://openalex.org/keywords/hindered-rotor","display_name":"hindered rotor","score":0.7369999885559082},{"id":"https://openalex.org/keywords/hi","display_name":"HI","score":0.3499999940395355}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.877457320690155},{"id":"https://openalex.org/C93391505","wikidata":"https://www.wikidata.org/wiki/Q658700","display_name":"Reaction rate constant","level":3,"score":0.7093654870986938},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5758139491081238},{"id":"https://openalex.org/C19637589","wikidata":"https://www.wikidata.org/wiki/Q1117940","display_name":"Coupled cluster","level":3,"score":0.5497234463691711},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.5360185503959656},{"id":"https://openalex.org/C86183883","wikidata":"https://www.wikidata.org/wiki/Q507505","display_name":"Arrhenius equation","level":3,"score":0.5018913745880127},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4897317886352539},{"id":"https://openalex.org/C57476982","wikidata":"https://www.wikidata.org/wiki/Q582857","display_name":"Transition state theory","level":4,"score":0.45127785205841064},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.44788381457328796},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.40315327048301697},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.31166619062423706},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3097960352897644},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.2846125364303589},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.20645326375961304},{"id":"https://openalex.org/C95121573","wikidata":"https://www.wikidata.org/wiki/Q190474","display_name":"Activation energy","level":2,"score":0.19691818952560425},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.16001668572425842},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.11927169561386108},{"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/j.comptc.2013.02.013","doi":"https://doi.org/10.1016/j.comptc.2013.02.013","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.comptc.2013.02.013","pdf_url":null,"source":{"id":"https://openalex.org/S137947318","display_name":"Computational and Theoretical Chemistry","issn_l":"2210-271X","issn":["2210-271X","2210-2728"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","norway-1","poland-40","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational and Theoretical Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:HAL:hal-02389221v1","doi":null,"is_oa":false,"landing_page_url":"https://lilloa.hal.science/hal-02389221","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4405252976","host_organization_name":"Centre pour la Communication Scientifique Directe","host_organization_lineage":["https://openalex.org/I4405252976"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computational and Theoretical Chemistry, 2013, Computational and theoretical Chemistry, 1012, pp.Pages 72-83","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320309475","display_name":"Northwestern University","ror":"https://ror.org/000e0be47"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":57,"referenced_works":["https://openalex.org/W631327049","https://openalex.org/W645729583","https://openalex.org/W647229493","https://openalex.org/W649347251","https://openalex.org/W1506526940","https://openalex.org/W1532595750","https://openalex.org/W1573227288","https://openalex.org/W1608669614","https://openalex.org/W1965664539","https://openalex.org/W1972192605","https://openalex.org/W1972623853","https://openalex.org/W1973173993","https://openalex.org/W1986055213","https://openalex.org/W1987072256","https://openalex.org/W1988663381","https://openalex.org/W2001398748","https://openalex.org/W2002715551","https://openalex.org/W2010721993","https://openalex.org/W2012458244","https://openalex.org/W2014767176","https://openalex.org/W2018851047","https://openalex.org/W2020680618","https://openalex.org/W2025860147","https://openalex.org/W2031856796","https://openalex.org/W2032913018","https://openalex.org/W2035196826","https://openalex.org/W2040353362","https://openalex.org/W2044940178","https://openalex.org/W2057980421","https://openalex.org/W2063861251","https://openalex.org/W2065783009","https://openalex.org/W2067215580","https://openalex.org/W2069006374","https://openalex.org/W2069145093","https://openalex.org/W2073141850","https://openalex.org/W2075938967","https://openalex.org/W2079458939","https://openalex.org/W2079766453","https://openalex.org/W2081487700","https://openalex.org/W2081798038","https://openalex.org/W2106181195","https://openalex.org/W2111684295","https://openalex.org/W2116373868","https://openalex.org/W2129123448","https://openalex.org/W2129933121","https://openalex.org/W2160425716","https://openalex.org/W2312769398","https://openalex.org/W2314198188","https://openalex.org/W2315797283","https://openalex.org/W2322355337","https://openalex.org/W2325655479","https://openalex.org/W2488195597","https://openalex.org/W2498119054","https://openalex.org/W2949305622","https://openalex.org/W4244748104","https://openalex.org/W4285719527","https://openalex.org/W6722567883"],"related_works":["https://openalex.org/W2884935024","https://openalex.org/W1965664539","https://openalex.org/W2325655479","https://openalex.org/W2073141850","https://openalex.org/W2020680618","https://openalex.org/W2066392337","https://openalex.org/W2329574195","https://openalex.org/W2176349210","https://openalex.org/W1680938579","https://openalex.org/W1972623853"],"abstract_inverted_index":null,"counts_by_year":[{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":1}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}