{"id":"https://openalex.org/W4400080098","doi":"https://doi.org/10.1016/j.jciso.2024.100117","title":"Quantum chemical modeling of alkane 2D monolayer formation on graphene","display_name":"Quantum chemical modeling of alkane 2D monolayer formation on graphene","publication_year":2024,"publication_date":"2024-06-27","ids":{"openalex":"https://openalex.org/W4400080098","doi":"https://doi.org/10.1016/j.jciso.2024.100117"},"language":"en","primary_location":{"id":"doi:10.1016/j.jciso.2024.100117","doi":"https://doi.org/10.1016/j.jciso.2024.100117","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.jciso.2024.100117","pdf_url":null,"source":{"id":"https://openalex.org/S4210231036","display_name":"JCIS Open","issn_l":"2666-934X","issn":["2666-934X"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","poland-20"],"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":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"JCIS Open","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1016/j.jciso.2024.100117","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5033472972","display_name":"Elena S. Kartashynska","orcid":"https://orcid.org/0000-0002-3132-736X","observed_orcids":["https://orcid.org/0000-0002-3132-736X"]},"institutions":[{"id":"https://openalex.org/I75645747","display_name":"Donetsk National Technical University","ror":"https://ror.org/00whe2089","country_code":"UA","type":"education","lineage":["https://openalex.org/I75645747"]}],"countries":["UA"],"is_corresponding":true,"raw_author_name":"E.S. Kartashynska","raw_affiliation_strings":["Donetsk National Technical University, 58 Artema Str., 283000, Donetsk, Russian Federation","L.M. Litvinenko Institute of Physical Organic and Coal Chemistry, 70 R. Luxemburg Str., 283048, Donetsk, Russian Federation"],"raw_orcid":"https://orcid.org/0000-0002-3132-736X","affiliations":[{"raw_affiliation_string":"Donetsk National Technical University, 58 Artema Str., 283000, Donetsk, Russian Federation","institution_ids":["https://openalex.org/I75645747"]},{"raw_affiliation_string":"L.M. Litvinenko Institute of Physical Organic and Coal Chemistry, 70 R. Luxemburg Str., 283048, Donetsk, Russian Federation","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5033472972"],"corresponding_institution_ids":["https://openalex.org/I75645747"],"apc_list":{"value":1280,"currency":"USD","value_usd":1280},"apc_paid":{"value":1280,"currency":"USD","value_usd":1280},"fwci":0.3499,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.38816725,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":96},"biblio":{"volume":"15","issue":null,"first_page":"100117","last_page":"100117"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10083","display_name":"Graphene research and applications","score":0.4372999966144562,"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"}},"topics":[{"id":"https://openalex.org/T10083","display_name":"Graphene research and applications","score":0.4372999966144562,"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/T12285","display_name":"Surface Chemistry and Catalysis","score":0.3375999927520752,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.16850000619888306,"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/alkane-monolayers","display_name":"alkane monolayers","score":0.8169999718666077},{"id":"https://openalex.org/keywords/graphene","display_name":"graphene","score":0.7049999833106995},{"id":"https://openalex.org/keywords/polycyclic-aromatic-hydrocarbons","display_name":"polycyclic aromatic hydrocarbons","score":0.8199999928474426},{"id":"https://openalex.org/keywords/coronene","display_name":"coronene","score":0.9940000176429749},{"id":"https://openalex.org/keywords/c-hpi-interactions","display_name":"C-H\u22ef\u03c0 interactions","score":0.8330000042915344},{"id":"https://openalex.org/keywords/intermolecular-binding-energy","display_name":"intermolecular binding energy","score":0.625},{"id":"https://openalex.org/keywords/gibbs-free-energy-of-formation","display_name":"Gibbs energy of formation","score":0.6579999923706055},{"id":"https://openalex.org/keywords/dispersion-interactions","display_name":"dispersion interactions","score":0.4309999942779541},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.6949999928474426},{"id":"https://openalex.org/keywords/molecular-orientation-on-surfaces","display_name":"molecular orientation on surfaces","score":0.5950000286102295},{"id":"https://openalex.org/keywords/graphite","display_name":"graphite","score":0.3630000054836273}],"concepts":[{"id":"https://openalex.org/C2781327020","wikidata":"https://www.wikidata.org/wiki/Q41581","display_name":"Alkane","level":3,"score":0.8395990133285522},{"id":"https://openalex.org/C30080830","wikidata":"https://www.wikidata.org/wiki/Q169917","display_name":"Graphene","level":2,"score":0.7802335023880005},{"id":"https://openalex.org/C2776662679","wikidata":"https://www.wikidata.org/wiki/Q420614","display_name":"Coronene","level":3,"score":0.773250937461853},{"id":"https://openalex.org/C7070889","wikidata":"https://www.wikidata.org/wiki/Q902488","display_name":"Monolayer","level":2,"score":0.74643874168396},{"id":"https://openalex.org/C2779698641","wikidata":"https://www.wikidata.org/wiki/Q5309","display_name":"Graphite","level":2,"score":0.697248101234436},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.6349580883979797},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5139989256858826},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.44545862078666687},{"id":"https://openalex.org/C2776897204","wikidata":"https://www.wikidata.org/wiki/Q2660535","display_name":"Graphane","level":3,"score":0.43736255168914795},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.42601025104522705},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.39150500297546387},{"id":"https://openalex.org/C2777207669","wikidata":"https://www.wikidata.org/wiki/Q43648","display_name":"Hydrocarbon","level":2,"score":0.2060660421848297},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.19888052344322205},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.19367897510528564}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1016/j.jciso.2024.100117","doi":"https://doi.org/10.1016/j.jciso.2024.100117","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.jciso.2024.100117","pdf_url":null,"source":{"id":"https://openalex.org/S4210231036","display_name":"JCIS Open","issn_l":"2666-934X","issn":["2666-934X"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","poland-20"],"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":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"JCIS Open","raw_type":"journal-article"},{"id":"doi:10.2139/ssrn.4808172","doi":"https://doi.org/10.2139/ssrn.4808172","is_oa":true,"landing_page_url":"https://doi.org/10.2139/ssrn.4808172","pdf_url":null,"source":{"id":"https://openalex.org/S4210172589","display_name":"SSRN Electronic Journal","issn_l":"1556-5068","issn":["1556-5068"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1318003438","host_organization_name":"RELX Group (Netherlands)","host_organization_lineage":["https://openalex.org/I1318003438"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},{"id":"pmh:oai:doaj.org/article:24c303cf36d94ae6bcf59594c6d3b5d9","doi":null,"is_oa":false,"landing_page_url":"https://doaj.org/article/24c303cf36d94ae6bcf59594c6d3b5d9","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"JCIS Open, Vol 15, Iss , Pp 100117- (2024)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1016/j.jciso.2024.100117","doi":"https://doi.org/10.1016/j.jciso.2024.100117","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.jciso.2024.100117","pdf_url":null,"source":{"id":"https://openalex.org/S4210231036","display_name":"JCIS Open","issn_l":"2666-934X","issn":["2666-934X"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","poland-20"],"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":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"JCIS Open","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G7279282768","display_name":null,"funder_award_id":"FRES-2023-0006","funder_id":"https://openalex.org/F4320321912","funder_display_name":"Ministry of Education and Science of the Russian Federation"}],"funders":[{"id":"https://openalex.org/F4320321912","display_name":"Ministry of Education and Science of the Russian Federation","ror":"https://ror.org/00ghqgy32"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":70,"referenced_works":["https://openalex.org/W1048209023","https://openalex.org/W1966716657","https://openalex.org/W1967712768","https://openalex.org/W1972306406","https://openalex.org/W1976470672","https://openalex.org/W1977702905","https://openalex.org/W1978907111","https://openalex.org/W1981793726","https://openalex.org/W1990367947","https://openalex.org/W1990886938","https://openalex.org/W1992616538","https://openalex.org/W1998147936","https://openalex.org/W2004222575","https://openalex.org/W2005467701","https://openalex.org/W2006136524","https://openalex.org/W2012554240","https://openalex.org/W2015027533","https://openalex.org/W2017020386","https://openalex.org/W2023743007","https://openalex.org/W2025240072","https://openalex.org/W2031856796","https://openalex.org/W2034114743","https://openalex.org/W2036591553","https://openalex.org/W2038548407","https://openalex.org/W2046486647","https://openalex.org/W2048631643","https://openalex.org/W2050151896","https://openalex.org/W2051441149","https://openalex.org/W2051993107","https://openalex.org/W2058122340","https://openalex.org/W2060591099","https://openalex.org/W2062837005","https://openalex.org/W2066546105","https://openalex.org/W2075089921","https://openalex.org/W2077911013","https://openalex.org/W2085445923","https://openalex.org/W2087899039","https://openalex.org/W2090230458","https://openalex.org/W2094915321","https://openalex.org/W2097215914","https://openalex.org/W2124323889","https://openalex.org/W2124499032","https://openalex.org/W2127755158","https://openalex.org/W2134233006","https://openalex.org/W2154788750","https://openalex.org/W2158955044","https://openalex.org/W2237923647","https://openalex.org/W2314108727","https://openalex.org/W2317896703","https://openalex.org/W2322005597","https://openalex.org/W2330125108","https://openalex.org/W2338126740","https://openalex.org/W2559515712","https://openalex.org/W2599163986","https://openalex.org/W2599667958","https://openalex.org/W2727385134","https://openalex.org/W2892179270","https://openalex.org/W2898992492","https://openalex.org/W2904367182","https://openalex.org/W2921070294","https://openalex.org/W2962707275","https://openalex.org/W2969852797","https://openalex.org/W3042705034","https://openalex.org/W3087523511","https://openalex.org/W3119106545","https://openalex.org/W3159670673","https://openalex.org/W4309341362","https://openalex.org/W4323267208","https://openalex.org/W4361764184","https://openalex.org/W6730724855"],"related_works":["https://openalex.org/W4408954296","https://openalex.org/W7172516576","https://openalex.org/W2034114743","https://openalex.org/W2028438261","https://openalex.org/W4405753965","https://openalex.org/W2963126181","https://openalex.org/W3212339726","https://openalex.org/W3094355340","https://openalex.org/W2019058861","https://openalex.org/W2024115392"],"abstract_inverted_index":{"The":[0,42,94,191],"paper":[1],"presents":[2],"a":[3,145,162],"quantum":[4],"chemical":[5],"approach":[6],"for":[7,15,52,88,184],"assessment":[8],"of":[9,13,25,32,39,48,71,81,97,135,152,156,166,169,195,206],"the":[10,26,33,37,59,72,75,79,98,103,131,150,173,196,203,213],"thermodynamic":[11],"parameters":[12,205],"association":[14],"alkanes":[16,53,136,167],"CnH2n+2":[17],"(n":[18],"=":[19],"6\u201314)":[20],"and":[21,45,50,61,91,180,186],"polyaromatic":[22],"hydrocarbons":[23],"(PAH)":[24],"coronene":[27,104],"series":[28],"as":[29,200,202],"model":[30],"structures":[31],"graphene":[34],"surface":[35,175,215],"within":[36],"framework":[38],"semiempirical":[40],"methods.":[41,63],"enthalpy,":[43],"entropy":[44],"Gibbs":[46],"energy":[47],"formation":[49,134,171],"binding":[51],"with":[54,119,218],"PAH":[55],"were":[56],"calculated":[57],"using":[58],"PM3":[60],"PM6-DH2":[62,82],"It":[64],"is":[65,106,117],"shown":[66],"that":[67],"an":[68],"adequate":[69],"description":[70],"interactions":[73,90,124,140],"in":[74,130,209],"regarded":[76],"complexes":[77],"requires":[78],"use":[80],"method,":[83],"since":[84],"it":[85],"contains":[86],"corrections":[87],"dispersion":[89],"hydrogen":[92],"bonds.":[93],"parallel":[95,185],"orientation":[96,208],"alkane":[99,142,197],"molecule":[100],"relative":[101],"to":[102,108,127,149],"plane":[105],"proved":[107],"be":[109,128],"more":[110],"energetically":[111,153],"preferable":[112],"than":[113],"perpendicular":[114,187],"one,":[115],"which":[116],"consistent":[118,217],"experimental":[120,220],"data.":[121,221],"Intermolecular":[122],"C\u2013H/\u03c0":[123],"are":[125,216],"revealed":[126],"crucial":[129],"2D":[132,210],"film":[133,170],"on":[137,172,212],"graphene/graphite.":[138],"While":[139],"between":[141],"molecules":[143],"make":[144],"destabilizing":[146],"contribution":[147],"due":[148],"implementation":[151],"unfavorable":[154],"types":[155],"intermolecular":[157],"CH/HC":[158],"interactions.":[159],"This":[160],"stipulates":[161],"threshold":[163,193],"chain":[164,198],"length":[165],"capable":[168],"graphene/graphite":[174,214],"at":[176],"standard":[177],"temperature:":[178],"14":[179],"19":[181],"carbon":[182],"atoms":[183],"oriented":[188],"alkanes,":[189],"respectively.":[190],"obtained":[192],"values":[194],"length,":[199],"well":[201],"geometric":[204],"their":[207],"monolayers":[211],"available":[219]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":2}],"updated_date":"2026-11-11T12:16:26.678958","created_date":"2024-06-28T00:00:00"}
