{"id":"https://openalex.org/W1986095071","doi":"https://doi.org/10.1063/1.4819908","title":"Endohedral and exohedral complexes of substituted benzenes with carbon nanotubes and graphene","display_name":"Endohedral and exohedral complexes of substituted benzenes with carbon nanotubes and graphene","publication_year":2013,"publication_date":"2013-09-06","ids":{"openalex":"https://openalex.org/W1986095071","doi":"https://doi.org/10.1063/1.4819908","mag":"1986095071","pmid":"https://pubmed.ncbi.nlm.nih.gov/24028126"},"language":"en","primary_location":{"id":"doi:10.1063/1.4819908","doi":"https://doi.org/10.1063/1.4819908","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.4819908","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"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/A5089619582","display_name":"Munusamy Elango","orcid":"https://orcid.org/0000-0003-2389-7247","observed_orcids":["https://orcid.org/0000-0003-2389-7247"]},"institutions":[{"id":"https://openalex.org/I91045830","display_name":"Texas A&M University","ror":"https://ror.org/01f5ytq51","country_code":"US","type":"education","lineage":["https://openalex.org/I91045830"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Elango Munusamy","raw_affiliation_strings":["Texas A&M University Department of Chemistry, , College Station, Texas 77842, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Texas A&M University Department of Chemistry, , College Station, Texas 77842, USA","institution_ids":["https://openalex.org/I91045830"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5007309417","display_name":"Steven E. Wheeler","orcid":"https://orcid.org/0000-0001-7824-6906","observed_orcids":["https://orcid.org/0000-0001-7824-6906"]},"institutions":[{"id":"https://openalex.org/I91045830","display_name":"Texas A&M University","ror":"https://ror.org/01f5ytq51","country_code":"US","type":"education","lineage":["https://openalex.org/I91045830"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Steven E. Wheeler","raw_affiliation_strings":["Texas A&M University Department of Chemistry, , College Station, Texas 77842, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Texas A&M University Department of Chemistry, , College Station, Texas 77842, USA","institution_ids":["https://openalex.org/I91045830"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I91045830"],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":1.0282,"has_fulltext":false,"cited_by_count":26,"citation_normalized_percentile":{"value":0.73895113,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"139","issue":"9","first_page":"094703","last_page":"094703"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.4456000030040741,"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":0.4456000030040741,"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/T10074","display_name":"Carbon Nanotubes in Composites","score":0.19539999961853027,"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/T10083","display_name":"Graphene research and applications","score":0.08250000327825546,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/endohedral-complexes","display_name":"endohedral complexes","score":0.800000011920929},{"id":"https://openalex.org/keywords/carbon-nanotubes","display_name":"carbon nanotubes","score":0.9319999814033508},{"id":"https://openalex.org/keywords/graphene","display_name":"graphene","score":0.9810000061988831},{"id":"https://openalex.org/keywords/benzene-derivatives","display_name":"benzene derivatives","score":0.9700000286102295},{"id":"https://openalex.org/keywords/cyclohexane","display_name":"cyclohexane","score":0.8960000276565552},{"id":"https://openalex.org/keywords/noncovalent-interactions","display_name":"non-covalent interactions","score":0.8740000128746033},{"id":"https://openalex.org/keywords/pi-pi-stacking","display_name":"\u03c0-\u03c0 stacking","score":0.7870000004768372},{"id":"https://openalex.org/keywords/substituent-effects","display_name":"substituent effects","score":0.8550000190734863},{"id":"https://openalex.org/keywords/dispersion-interactions","display_name":"dispersion interactions","score":0.800000011920929},{"id":"https://openalex.org/keywords/nanotube-diameter","display_name":"nanotube diameter","score":0.6200000047683716},{"id":"https://openalex.org/keywords/organic-electronic-materials","display_name":"organic electronic materials","score":0.5419999957084656},{"id":"https://openalex.org/keywords/drug-delivery","display_name":"drug delivery","score":0.7490000128746033}],"concepts":[{"id":"https://openalex.org/C513720949","wikidata":"https://www.wikidata.org/wiki/Q1778729","display_name":"Carbon nanotube","level":2,"score":0.814954936504364},{"id":"https://openalex.org/C2778689049","wikidata":"https://www.wikidata.org/wiki/Q898422","display_name":"Substituent","level":2,"score":0.8061062097549438},{"id":"https://openalex.org/C2778237882","wikidata":"https://www.wikidata.org/wiki/Q211433","display_name":"Cyclohexane","level":2,"score":0.8031697273254395},{"id":"https://openalex.org/C30080830","wikidata":"https://www.wikidata.org/wiki/Q169917","display_name":"Graphene","level":2,"score":0.7710515260696411},{"id":"https://openalex.org/C2777691172","wikidata":"https://www.wikidata.org/wiki/Q2270","display_name":"Benzene","level":2,"score":0.703074038028717},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5880267024040222},{"id":"https://openalex.org/C33347731","wikidata":"https://www.wikidata.org/wiki/Q285210","display_name":"Stacking","level":2,"score":0.5250791907310486},{"id":"https://openalex.org/C137277065","wikidata":"https://www.wikidata.org/wiki/Q2915446","display_name":"Non-covalent interactions","level":4,"score":0.48633986711502075},{"id":"https://openalex.org/C180577832","wikidata":"https://www.wikidata.org/wiki/Q127920","display_name":"Covalent bond","level":2,"score":0.4714285731315613},{"id":"https://openalex.org/C2777619693","wikidata":"https://www.wikidata.org/wiki/Q539430","display_name":"Nanotube","level":3,"score":0.4612940549850464},{"id":"https://openalex.org/C22499117","wikidata":"https://www.wikidata.org/wiki/Q2253702","display_name":"Interaction energy","level":3,"score":0.4555257260799408},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.41231244802474976},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.37837138772010803},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3418644070625305},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.29143065214157104},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.21304520964622498},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.15981587767601013},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D001555","descriptor_name":"Benzene Derivatives","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006108","descriptor_name":"Graphite","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D037742","descriptor_name":"Nanotubes, Carbon","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1063/1.4819908","doi":"https://doi.org/10.1063/1.4819908","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.4819908","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},{"id":"pmid:24028126","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24028126","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":"The Journal of chemical physics","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":88,"referenced_works":["https://openalex.org/W1675120113","https://openalex.org/W1964014905","https://openalex.org/W1964868194","https://openalex.org/W1966689737","https://openalex.org/W1966970621","https://openalex.org/W1969510290","https://openalex.org/W1969885133","https://openalex.org/W1970900112","https://openalex.org/W1971098271","https://openalex.org/W1977067159","https://openalex.org/W1979380502","https://openalex.org/W1980097507","https://openalex.org/W1980516378","https://openalex.org/W1981353016","https://openalex.org/W1981571295","https://openalex.org/W1983045733","https://openalex.org/W1986095071","https://openalex.org/W1987333298","https://openalex.org/W1988795972","https://openalex.org/W1990566970","https://openalex.org/W1990918952","https://openalex.org/W1992828469","https://openalex.org/W1999492381","https://openalex.org/W2001082187","https://openalex.org/W2006087162","https://openalex.org/W2007023057","https://openalex.org/W2010825644","https://openalex.org/W2012420963","https://openalex.org/W2014117114","https://openalex.org/W2018218383","https://openalex.org/W2023271753","https://openalex.org/W2034465848","https://openalex.org/W2039933342","https://openalex.org/W2042796027","https://openalex.org/W2042922074","https://openalex.org/W2043193221","https://openalex.org/W2043827864","https://openalex.org/W2044591029","https://openalex.org/W2044828385","https://openalex.org/W2050775614","https://openalex.org/W2054253301","https://openalex.org/W2058210956","https://openalex.org/W2060776536","https://openalex.org/W2062892099","https://openalex.org/W2064550615","https://openalex.org/W2066347097","https://openalex.org/W2069006374","https://openalex.org/W2071344735","https://openalex.org/W2074744278","https://openalex.org/W2075499557","https://openalex.org/W2076495578","https://openalex.org/W2077612556","https://openalex.org/W2078088120","https://openalex.org/W2079071302","https://openalex.org/W2080709819","https://openalex.org/W2083241338","https://openalex.org/W2084356133","https://openalex.org/W2086957099","https://openalex.org/W2089598383","https://openalex.org/W2092157292","https://openalex.org/W2096007730","https://openalex.org/W2096747776","https://openalex.org/W2110515028","https://openalex.org/W2120051536","https://openalex.org/W2126074109","https://openalex.org/W2135891863","https://openalex.org/W2139509478","https://openalex.org/W2140886907","https://openalex.org/W2145566519","https://openalex.org/W2148941593","https://openalex.org/W2150345533","https://openalex.org/W2154696739","https://openalex.org/W2157792021","https://openalex.org/W2160144694","https://openalex.org/W2160790360","https://openalex.org/W2167872912","https://openalex.org/W2318309658","https://openalex.org/W2320156247","https://openalex.org/W2326385719","https://openalex.org/W2326688355","https://openalex.org/W2328596788","https://openalex.org/W2328914697","https://openalex.org/W2330036312","https://openalex.org/W2330263970","https://openalex.org/W2331279495","https://openalex.org/W2338378669","https://openalex.org/W2498887189","https://openalex.org/W4255886946"],"related_works":["https://openalex.org/W2952459187","https://openalex.org/W3006336314","https://openalex.org/W2012420963","https://openalex.org/W1977067159","https://openalex.org/W2041242891","https://openalex.org/W2068463797","https://openalex.org/W2605015443","https://openalex.org/W2026655861","https://openalex.org/W4388431032","https://openalex.org/W7056569698"],"abstract_inverted_index":{"Non-covalent":[0],"complexes":[1],"of":[2,7,23,28,37,55,64,85,103,107,112,118,133,138,159,187],"cyclohexane":[3,58,78,96],"and":[4,42,48,57,62,77,115,179,190,202,214],"a":[5],"series":[6],"substituted":[8],"benzenes":[9,105,119],"with":[10,30,59,82,90,140,165,200],"short":[11],"carbon":[12],"nanotube":[13,69],"(CNT)":[14],"models":[15],"are":[16,173,204],"investigated":[17],"primarily":[18],"at":[19],"the":[20,35,60,68,83,88,110,131,136,154,160,166,174,183,188,212],"B97-D3\u2215TZV(2d,2p)":[21],"level":[22],"theory.":[24],"Understanding":[25],"non-covalent":[26],"interactions":[27,94,146,199,210],"arenes":[29],"CNTs":[31,45,65,86,98,108,201],"is":[32,162],"vital":[33],"for":[34,43,50,72,97,176],"development":[36],"next-generation":[38],"organic":[39],"electronic":[40,185],"materials":[41],"harnessing":[44],"as":[46],"nano-reactors":[47],"vehicles":[49],"drug":[51],"delivery.":[52],"The":[53],"interaction":[54,137,168],"benzene":[56,76,91,139],"interior":[61,84,189],"exterior":[63,191],"depends":[66],"on":[67,135],"diameter,":[70],"particularly":[71],"endohedral":[73,178],"complexes.":[74],"Both":[75],"interact":[79],"more":[80],"strongly":[81],"than":[87,95,100],"outside,":[89],"exhibiting":[92],"stronger":[93],"larger":[99],"(8,8).":[101],"Studies":[102],"two":[104],"inside":[106],"predict":[109],"formation":[111],"one-dimensional":[113],"sandwich":[114],"parallel-displaced":[116],"stacks":[117],"within":[120],"certain":[121],"sized":[122],"CNTs,":[123,141],"which":[124],"could":[125],"have":[126],"interesting":[127],"optoelectronic":[128],"properties.":[129],"Concerning":[130],"impact":[132],"substituents":[134,161,213],"we":[142],"find":[143],"that":[144],"electrostatic":[145],"do":[147],"not":[148,163],"control":[149],"substituent":[150,171,195],"effects.":[151],"That":[152],"is,":[153],"electron-donating":[155],"or":[156,217],"-withdrawing":[157],"character":[158,186],"correlated":[164],"predicted":[167],"energies.":[169],"Moreover,":[170],"effects":[172,196],"same":[175],"both":[177],"exohedral":[180],"complexes,":[181],"despite":[182],"different":[184],"CNT":[192,215],"walls.":[193],"Ultimately,":[194],"in":[197,208],"\u03c0-stacking":[198],"graphene":[203,218],"explained":[205],"by":[206],"differences":[207],"dispersion":[209],"between":[211],"walls":[216],"surface.":[219]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":5},{"year":2017,"cited_by_count":4},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":1}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2016-06-24T00:00:00"}