{"id":"https://openalex.org/W4289528264","doi":"https://doi.org/10.1016/j.comptc.2022.113836","title":"Putrescine adsorption on pristine and Cu-decorated B12N12 nanocages: A density functional theory study","display_name":"Putrescine adsorption on pristine and Cu-decorated B12N12 nanocages: A density functional theory study","publication_year":2022,"publication_date":"2022-08-02","ids":{"openalex":"https://openalex.org/W4289528264","doi":"https://doi.org/10.1016/j.comptc.2022.113836"},"language":"en","primary_location":{"id":"doi:10.1016/j.comptc.2022.113836","doi":"https://doi.org/10.1016/j.comptc.2022.113836","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.comptc.2022.113836","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/A5015697689","display_name":"Adilson Lu\u00eds Pereira Silva","orcid":"https://orcid.org/0000-0002-8824-9980","observed_orcids":["https://orcid.org/0000-0002-8824-9980"]},"institutions":[{"id":"https://openalex.org/I177909021","display_name":"Universidade Federal de S\u00e3o Carlos","ror":"https://ror.org/00qdc6m37","country_code":"BR","type":"education","lineage":["https://openalex.org/I177909021"]},{"id":"https://openalex.org/I4210148707","display_name":"Universidade Estadual do Maranh\u00e3o","ror":"https://ror.org/04ja5n907","country_code":"BR","type":"education","lineage":["https://openalex.org/I4210148707"]},{"id":"https://openalex.org/I47327664","display_name":"Universidade Federal do Maranh\u00e3o","ror":"https://ror.org/043fhe951","country_code":"BR","type":"education","lineage":["https://openalex.org/I47327664"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Adilson Lu\u00eds Pereira Silva","raw_affiliation_strings":["Universidade Federal de S\u00e3o Carlos, 13565-905, S\u00e3o Carlos, SP, Brazil","Universidade Federal do Maranh\u00e3o, 65080-805, S\u00e3o Lu\u00eds, MA, Brazil","Universidade Estadual do Maranh\u00e3o, 65080-040, CP 09, S\u00e3o Lu\u00eds, MA, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universidade Federal de S\u00e3o Carlos, 13565-905, S\u00e3o Carlos, SP, Brazil","institution_ids":["https://openalex.org/I177909021"]},{"raw_affiliation_string":"Universidade Federal do Maranh\u00e3o, 65080-805, S\u00e3o Lu\u00eds, MA, Brazil","institution_ids":["https://openalex.org/I47327664"]},{"raw_affiliation_string":"Universidade Estadual do Maranh\u00e3o, 65080-040, CP 09, S\u00e3o Lu\u00eds, MA, Brazil","institution_ids":["https://openalex.org/I4210148707"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081398314","display_name":"Augusto C\u00e9sar Azevedo Silva","orcid":"https://orcid.org/0000-0002-2496-5574","observed_orcids":["https://orcid.org/0000-0002-2496-5574"]},"institutions":[{"id":"https://openalex.org/I177909021","display_name":"Universidade Federal de S\u00e3o Carlos","ror":"https://ror.org/00qdc6m37","country_code":"BR","type":"education","lineage":["https://openalex.org/I177909021"]},{"id":"https://openalex.org/I47327664","display_name":"Universidade Federal do Maranh\u00e3o","ror":"https://ror.org/043fhe951","country_code":"BR","type":"education","lineage":["https://openalex.org/I47327664"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Augusto C\u00e9sar Azevedo Silva","raw_affiliation_strings":["Universidade Federal de S\u00e3o Carlos, 13565-905, S\u00e3o Carlos, SP, Brazil","Universidade Federal do Maranh\u00e3o, 65080-805, S\u00e3o Lu\u00eds, MA, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universidade Federal de S\u00e3o Carlos, 13565-905, S\u00e3o Carlos, SP, Brazil","institution_ids":["https://openalex.org/I177909021"]},{"raw_affiliation_string":"Universidade Federal do Maranh\u00e3o, 65080-805, S\u00e3o Lu\u00eds, MA, Brazil","institution_ids":["https://openalex.org/I47327664"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5068283947","display_name":"Jaldyr de Jesus Gomes Varela J\u00fanior","orcid":"https://orcid.org/0000-0001-8926-2696","observed_orcids":["https://orcid.org/0000-0001-8926-2696"]},"institutions":[{"id":"https://openalex.org/I47327664","display_name":"Universidade Federal do Maranh\u00e3o","ror":"https://ror.org/043fhe951","country_code":"BR","type":"education","lineage":["https://openalex.org/I47327664"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Jaldyr de Jesus Gomes Varela J\u00fanior","raw_affiliation_strings":["Universidade Federal do Maranh\u00e3o, 65080-805, S\u00e3o Lu\u00eds, MA, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universidade Federal do Maranh\u00e3o, 65080-805, S\u00e3o Lu\u00eds, MA, Brazil","institution_ids":["https://openalex.org/I47327664"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5068283947"],"corresponding_institution_ids":["https://openalex.org/I47327664"],"apc_list":{"value":3380,"currency":"USD","value_usd":3380},"apc_paid":null,"fwci":1.7843,"has_fulltext":false,"cited_by_count":34,"citation_normalized_percentile":{"value":0.85077135,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":93,"max":99},"biblio":{"volume":"1215","issue":null,"first_page":"113836","last_page":"113836"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11341","display_name":"Boron and Carbon Nanomaterials Research","score":0.95169997215271,"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/T11341","display_name":"Boron and Carbon Nanomaterials Research","score":0.95169997215271,"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/T10212","display_name":"Electrochemical sensors and biosensors","score":0.01850000023841858,"subfield":{"id":"https://openalex.org/subfields/1602","display_name":"Analytical 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/T10207","display_name":"Advanced biosensing and bioanalysis techniques","score":0.003000000026077032,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/putrescine","display_name":"putrescine","score":0.9079999923706055},{"id":"https://openalex.org/keywords/b12n12-nanocage","display_name":"B12N12 nanocage","score":0.9729999899864197},{"id":"https://openalex.org/keywords/copper-decoration","display_name":"copper decoration","score":0.8299999833106995},{"id":"https://openalex.org/keywords/adsorption-energy","display_name":"adsorption energy","score":0.6790000200271606},{"id":"https://openalex.org/keywords/work-function","display_name":"work function","score":0.6800000071525574},{"id":"https://openalex.org/keywords/band-gap-change","display_name":"band gap change","score":0.7860000133514404},{"id":"https://openalex.org/keywords/conductometric-sensors","display_name":"conductometric sensors","score":0.6439999938011169},{"id":"https://openalex.org/keywords/biosensors","display_name":"biosensors","score":0.5960000157356262},{"id":"https://openalex.org/keywords/quantum-molecular-dynamics","display_name":"quantum molecular dynamics","score":0.6579999923706055}],"concepts":[{"id":"https://openalex.org/C128355301","wikidata":"https://www.wikidata.org/wiki/Q6964001","display_name":"Nanocages","level":3,"score":0.9541491270065308},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.8686933517456055},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8344351053237915},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.7257277965545654},{"id":"https://openalex.org/C115235246","wikidata":"https://www.wikidata.org/wiki/Q783800","display_name":"Work function","level":3,"score":0.41814830899238586},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3503156900405884},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.328313410282135},{"id":"https://openalex.org/C42360764","wikidata":"https://www.wikidata.org/wiki/Q83588","display_name":"Chemical engineering","level":1,"score":0.32729572057724},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.22672110795974731},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.15399613976478577},{"id":"https://openalex.org/C544153396","wikidata":"https://www.wikidata.org/wiki/Q11426","display_name":"Metal","level":2,"score":0.14775177836418152},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.07782694697380066},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","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}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1016/j.comptc.2022.113836","doi":"https://doi.org/10.1016/j.comptc.2022.113836","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.comptc.2022.113836","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"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"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/F4320322025","display_name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","ror":"https://ror.org/03swz6y49"},{"id":"https://openalex.org/F4320322137","display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa e ao Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico do Maranh\u00e3o","ror":"https://ror.org/03vqm2n93"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":83,"referenced_works":["https://openalex.org/W1147697840","https://openalex.org/W1966621474","https://openalex.org/W1974210135","https://openalex.org/W1989483155","https://openalex.org/W2007067170","https://openalex.org/W2008708918","https://openalex.org/W2013658238","https://openalex.org/W2026230969","https://openalex.org/W2028781077","https://openalex.org/W2028953339","https://openalex.org/W2037963643","https://openalex.org/W2040816687","https://openalex.org/W2044833835","https://openalex.org/W2045731346","https://openalex.org/W2054172123","https://openalex.org/W2070599593","https://openalex.org/W2072786065","https://openalex.org/W2077998713","https://openalex.org/W2078632182","https://openalex.org/W2086683514","https://openalex.org/W2094829890","https://openalex.org/W2105786075","https://openalex.org/W2123963143","https://openalex.org/W2124585161","https://openalex.org/W2130355785","https://openalex.org/W2142292929","https://openalex.org/W2150195378","https://openalex.org/W2150697053","https://openalex.org/W2164966777","https://openalex.org/W2256871587","https://openalex.org/W2285315891","https://openalex.org/W2293374045","https://openalex.org/W2307168155","https://openalex.org/W2316261634","https://openalex.org/W2405768105","https://openalex.org/W2415127220","https://openalex.org/W2438301168","https://openalex.org/W2469584056","https://openalex.org/W2508392715","https://openalex.org/W2520283435","https://openalex.org/W2558054977","https://openalex.org/W2598235422","https://openalex.org/W2605354948","https://openalex.org/W2605801743","https://openalex.org/W2614923609","https://openalex.org/W2754906009","https://openalex.org/W2774798214","https://openalex.org/W2793681090","https://openalex.org/W2794510584","https://openalex.org/W2795894643","https://openalex.org/W2810552833","https://openalex.org/W2883695383","https://openalex.org/W2899032997","https://openalex.org/W2943293836","https://openalex.org/W2951669176","https://openalex.org/W2955774790","https://openalex.org/W2971155031","https://openalex.org/W3000468761","https://openalex.org/W3002596537","https://openalex.org/W3005279019","https://openalex.org/W3008857616","https://openalex.org/W3013139183","https://openalex.org/W3025015180","https://openalex.org/W3036542270","https://openalex.org/W3036569096","https://openalex.org/W3040042971","https://openalex.org/W3040239994","https://openalex.org/W3042524620","https://openalex.org/W3089231224","https://openalex.org/W3092108904","https://openalex.org/W3093506841","https://openalex.org/W3097569942","https://openalex.org/W3107027511","https://openalex.org/W3128876303","https://openalex.org/W3134198012","https://openalex.org/W3157841535","https://openalex.org/W3163859870","https://openalex.org/W4206602712","https://openalex.org/W4231649355","https://openalex.org/W4255176254","https://openalex.org/W4297975185","https://openalex.org/W6743979571","https://openalex.org/W6783574553"],"related_works":["https://openalex.org/W3157841535","https://openalex.org/W4403647058","https://openalex.org/W4389068612","https://openalex.org/W2607225933","https://openalex.org/W4297206728","https://openalex.org/W3013139183","https://openalex.org/W2341003431","https://openalex.org/W3090519179","https://openalex.org/W3023359121","https://openalex.org/W7120310676"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":7},{"year":2025,"cited_by_count":10},{"year":2024,"cited_by_count":8},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":2}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2022-08-03T00:00:00"}