{"id":"https://openalex.org/W3089488609","doi":"https://doi.org/10.5155/eurjchem.11.3.235-244.2011","title":"Computational approach for predicting the adsorption properties and inhibition of some antiretroviral drugs on copper corrosion in HNO3","display_name":"Computational approach for predicting the adsorption properties and inhibition of some antiretroviral drugs on copper corrosion in HNO3","publication_year":2020,"publication_date":"2020-09-30","ids":{"openalex":"https://openalex.org/W3089488609","doi":"https://doi.org/10.5155/eurjchem.11.3.235-244.2011","mag":"3089488609"},"language":"en","primary_location":{"id":"doi:10.5155/eurjchem.11.3.235-244.2011","doi":"https://doi.org/10.5155/eurjchem.11.3.235-244.2011","is_oa":true,"landing_page_url":"https://doi.org/10.5155/eurjchem.11.3.235-244.2011","pdf_url":"https://www.eurjchem.com/index.php/eurjchem/article/download/2011/pdf_2011","source":{"id":"https://openalex.org/S97250276","display_name":"European Journal of Chemistry","issn_l":"2153-2249","issn":["2153-2249","2153-2257"],"is_oa":true,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"European Journal of Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://www.eurjchem.com/index.php/eurjchem/article/download/2011/pdf_2011","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5049170904","display_name":"Mougo Andr\u00e9 Tigori","orcid":"https://orcid.org/0000-0002-3722-7896","observed_orcids":["https://orcid.org/0000-0002-3722-7896"]},"institutions":[{"id":"https://openalex.org/I4210131988","display_name":"Universit\u00e9 Jean Lorougnon Gu\u00e9d\u00e9","ror":"https://ror.org/03q1wc761","country_code":"CI","type":"education","lineage":["https://openalex.org/I4210131988"]}],"countries":["CI"],"is_corresponding":false,"raw_author_name":"Mougo Andr\u00e9 Tigori","raw_affiliation_strings":["Unit\u00e9 de Formation et de Recherche Environnement, Universit\u00e9 Jean Lorougnon Gu\u00e9d\u00e9, BP 150 Daloa, C\u00f4te d\u2019Ivoire"],"raw_orcid":"https://orcid.org/0000-0002-3722-7896","affiliations":[{"raw_affiliation_string":"Unit\u00e9 de Formation et de Recherche Environnement, Universit\u00e9 Jean Lorougnon Gu\u00e9d\u00e9, BP 150 Daloa, C\u00f4te d\u2019Ivoire","institution_ids":["https://openalex.org/I4210131988"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Amadou Kouyat\u00e9","orcid":"https://orcid.org/0000-0002-4102-5891","observed_orcids":["https://orcid.org/0000-0002-4102-5891"]},"institutions":[{"id":"https://openalex.org/I4210131988","display_name":"Universit\u00e9 Jean Lorougnon Gu\u00e9d\u00e9","ror":"https://ror.org/03q1wc761","country_code":"CI","type":"education","lineage":["https://openalex.org/I4210131988"]}],"countries":["CI"],"is_corresponding":false,"raw_author_name":"Amadou Kouyat\u00e9","raw_affiliation_strings":["Unit\u00e9 de Formation et de Recherche Environnement, Universit\u00e9 Jean Lorougnon Gu\u00e9d\u00e9, BP 150 Daloa, C\u00f4te d\u2019Ivoire"],"raw_orcid":"https://orcid.org/0000-0002-4102-5891","affiliations":[{"raw_affiliation_string":"Unit\u00e9 de Formation et de Recherche Environnement, Universit\u00e9 Jean Lorougnon Gu\u00e9d\u00e9, BP 150 Daloa, C\u00f4te d\u2019Ivoire","institution_ids":["https://openalex.org/I4210131988"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010633329","display_name":"Victorien Kouakou","orcid":"https://orcid.org/0000-0003-0716-8466","observed_orcids":["https://orcid.org/0000-0003-0716-8466"]},"institutions":[{"id":"https://openalex.org/I48615539","display_name":"Universit\u00e9 F\u00e9lix Houphou\u00ebt-Boigny","ror":"https://ror.org/03haqmz43","country_code":"CI","type":"education","lineage":["https://openalex.org/I48615539"]}],"countries":["CI"],"is_corresponding":false,"raw_author_name":"Victorien Kouakou","raw_affiliation_strings":["Laboratoire de Chimie Physique, Universit\u00e9 F\u00e9lix Houphou\u00ebt Boigny, 22 BP 582 Abidjan 22, C\u00f4te d\u2019Ivoire"],"raw_orcid":"https://orcid.org/0000-0003-0716-8466","affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie Physique, Universit\u00e9 F\u00e9lix Houphou\u00ebt Boigny, 22 BP 582 Abidjan 22, C\u00f4te d\u2019Ivoire","institution_ids":["https://openalex.org/I48615539"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039548816","display_name":"Paulin Marius Niamien","orcid":"https://orcid.org/0000-0002-0744-9623","observed_orcids":["https://orcid.org/0000-0002-0744-9623"]},"institutions":[{"id":"https://openalex.org/I48615539","display_name":"Universit\u00e9 F\u00e9lix Houphou\u00ebt-Boigny","ror":"https://ror.org/03haqmz43","country_code":"CI","type":"education","lineage":["https://openalex.org/I48615539"]}],"countries":["CI"],"is_corresponding":false,"raw_author_name":"Paulin Marius Niamien","raw_affiliation_strings":["Laboratoire de Chimie Physique, Universit\u00e9 F\u00e9lix Houphou\u00ebt Boigny, 22 BP 582 Abidjan 22, C\u00f4te d\u2019Ivoire"],"raw_orcid":"https://orcid.org/0000-0002-0744-9623","affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie Physique, Universit\u00e9 F\u00e9lix Houphou\u00ebt Boigny, 22 BP 582 Abidjan 22, C\u00f4te d\u2019Ivoire","institution_ids":["https://openalex.org/I48615539"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5044577893","display_name":"Albert Trokourey","orcid":"https://orcid.org/0000-0001-7139-5976","observed_orcids":["https://orcid.org/0000-0001-7139-5976"]},"institutions":[{"id":"https://openalex.org/I48615539","display_name":"Universit\u00e9 F\u00e9lix Houphou\u00ebt-Boigny","ror":"https://ror.org/03haqmz43","country_code":"CI","type":"education","lineage":["https://openalex.org/I48615539"]}],"countries":["CI"],"is_corresponding":false,"raw_author_name":"Albert Trokourey","raw_affiliation_strings":["Laboratoire de Chimie Physique, Universit\u00e9 F\u00e9lix Houphou\u00ebt Boigny, 22 BP 582 Abidjan 22, C\u00f4te d\u2019Ivoire"],"raw_orcid":"https://orcid.org/0000-0001-7139-5976","affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie Physique, Universit\u00e9 F\u00e9lix Houphou\u00ebt Boigny, 22 BP 582 Abidjan 22, C\u00f4te d\u2019Ivoire","institution_ids":["https://openalex.org/I48615539"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.373,"has_fulltext":true,"cited_by_count":7,"citation_normalized_percentile":{"value":0.51848883,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":97},"biblio":{"volume":"11","issue":"3","first_page":"235","last_page":"244"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10310","display_name":"Corrosion Behavior and Inhibition","score":0.9990000128746033,"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/T10310","display_name":"Corrosion Behavior and Inhibition","score":0.9990000128746033,"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":0.0003000000142492354,"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.0003000000142492354,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/antiretroviral-drugs","display_name":"antiretroviral drugs","score":0.9470000267028809},{"id":"https://openalex.org/keywords/copper-corrosion","display_name":"copper corrosion","score":0.8840000033378601},{"id":"https://openalex.org/keywords/nitric-acid","display_name":"nitric acid","score":0.7730000019073486},{"id":"https://openalex.org/keywords/corrosion-inhibition","display_name":"corrosion inhibition","score":0.7429999709129333},{"id":"https://openalex.org/keywords/adsorption-on-copper-surface","display_name":"adsorption on copper surface","score":0.8640000224113464},{"id":"https://openalex.org/keywords/lamivudine","display_name":"lamivudine","score":0.9350000023841858},{"id":"https://openalex.org/keywords/emtricitabine","display_name":"emtricitabine","score":0.9990000128746033},{"id":"https://openalex.org/keywords/didanosine","display_name":"didanosine","score":0.9990000128746033},{"id":"https://openalex.org/keywords/stavudine","display_name":"stavudine","score":1.0},{"id":"https://openalex.org/keywords/fukui-function","display_name":"Fukui function","score":0.9049999713897705},{"id":"https://openalex.org/keywords/dual-descriptor","display_name":"dual descriptor","score":0.871999979019165},{"id":"https://openalex.org/keywords/electron-transfer","display_name":"electron transfer","score":0.5550000071525574},{"id":"https://openalex.org/keywords/green-corrosion-inhibitors","display_name":"green corrosion inhibitors","score":0.6179999709129333}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8861262798309326},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.7293531894683838},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.6527270674705505},{"id":"https://openalex.org/C544778455","wikidata":"https://www.wikidata.org/wiki/Q753","display_name":"Copper","level":2,"score":0.6486908793449402},{"id":"https://openalex.org/C50027330","wikidata":"https://www.wikidata.org/wiki/Q908086","display_name":"Electrophile","level":3,"score":0.6165564656257629},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5386075973510742},{"id":"https://openalex.org/C178907741","wikidata":"https://www.wikidata.org/wiki/Q745930","display_name":"Nucleophile","level":3,"score":0.5089569091796875},{"id":"https://openalex.org/C2779889181","wikidata":"https://www.wikidata.org/wiki/Q423984","display_name":"Stavudine","level":5,"score":0.5061272978782654},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.463741660118103},{"id":"https://openalex.org/C20625102","wikidata":"https://www.wikidata.org/wiki/Q137056","display_name":"Corrosion","level":2,"score":0.4492996633052826},{"id":"https://openalex.org/C2779778239","wikidata":"https://www.wikidata.org/wiki/Q422604","display_name":"Emtricitabine","level":5,"score":0.4419369101524353},{"id":"https://openalex.org/C2779758233","wikidata":"https://www.wikidata.org/wiki/Q285895","display_name":"Geminal","level":2,"score":0.42475634813308716},{"id":"https://openalex.org/C2777869810","wikidata":"https://www.wikidata.org/wiki/Q422631","display_name":"Lamivudine","level":4,"score":0.4130741059780121},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.39892107248306274},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.24666622281074524},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.20396587252616882},{"id":"https://openalex.org/C2522874641","wikidata":"https://www.wikidata.org/wiki/Q808","display_name":"Virus","level":2,"score":0.0},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.0},{"id":"https://openalex.org/C2780593183","wikidata":"https://www.wikidata.org/wiki/Q6844","display_name":"Hepatitis B virus","level":3,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.5155/eurjchem.11.3.235-244.2011","doi":"https://doi.org/10.5155/eurjchem.11.3.235-244.2011","is_oa":true,"landing_page_url":"https://doi.org/10.5155/eurjchem.11.3.235-244.2011","pdf_url":"https://www.eurjchem.com/index.php/eurjchem/article/download/2011/pdf_2011","source":{"id":"https://openalex.org/S97250276","display_name":"European Journal of Chemistry","issn_l":"2153-2249","issn":["2153-2249","2153-2257"],"is_oa":true,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"European Journal of Chemistry","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.5155/eurjchem.11.3.235-244.2011","doi":"https://doi.org/10.5155/eurjchem.11.3.235-244.2011","is_oa":true,"landing_page_url":"https://doi.org/10.5155/eurjchem.11.3.235-244.2011","pdf_url":"https://www.eurjchem.com/index.php/eurjchem/article/download/2011/pdf_2011","source":{"id":"https://openalex.org/S97250276","display_name":"European Journal of Chemistry","issn_l":"2153-2249","issn":["2153-2249","2153-2257"],"is_oa":true,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"European Journal of Chemistry","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3089488609.pdf","grobid_xml":"https://content.openalex.org/works/W3089488609.grobid-xml"},"referenced_works_count":29,"referenced_works":["https://openalex.org/W285749399","https://openalex.org/W1965173894","https://openalex.org/W1968511284","https://openalex.org/W1987241361","https://openalex.org/W1991305624","https://openalex.org/W1993806524","https://openalex.org/W1994941357","https://openalex.org/W1995292068","https://openalex.org/W2006441761","https://openalex.org/W2014947339","https://openalex.org/W2023271753","https://openalex.org/W2025287647","https://openalex.org/W2038817840","https://openalex.org/W2043695984","https://openalex.org/W2043737771","https://openalex.org/W2048032720","https://openalex.org/W2054376312","https://openalex.org/W2056328922","https://openalex.org/W2064957563","https://openalex.org/W2068559689","https://openalex.org/W2091634033","https://openalex.org/W2137905499","https://openalex.org/W2281702781","https://openalex.org/W2307206483","https://openalex.org/W2677148589","https://openalex.org/W2737581811","https://openalex.org/W2968700849","https://openalex.org/W3021875719","https://openalex.org/W4231649355"],"related_works":["https://openalex.org/W7218075187","https://openalex.org/W4224235565","https://openalex.org/W3022890735","https://openalex.org/W4416307746","https://openalex.org/W4312274053","https://openalex.org/W3046392599","https://openalex.org/W4398186830","https://openalex.org/W3205466774","https://openalex.org/W3150319539","https://openalex.org/W1967522794"],"abstract_inverted_index":{"The":[0,48,74],"use":[1],"of":[2,9,22,33,64,91,138],"computational":[3],"chemistry":[4],"as":[5,109],"an":[6],"effective":[7],"means":[8],"designing":[10],"eco-friendly":[11],"organic":[12],"corrosion":[13],"inhibitors":[14,69],"has":[15,125],"been":[16],"greatly":[17],"enhanced":[18],"by":[19,45,94],"the":[20,30,62,68,71,89,95,100,104,113,123,130,134,139,142],"development":[21],"Density":[23],"Functional":[24],"Theory":[25],"(DFT).":[26],"In":[27,98],"this":[28,46],"study,":[29],"inhibitory":[31],"activity":[32],"four":[34],"antiretroviral":[35],"drugs,":[36],"namely,":[37],"lamivudine,":[38],"emtricitabine,":[39],"didanosine":[40],"and":[41,70,103,115,133],"stavudine,":[42],"was":[43],"analyzed":[44],"theory.":[47],"quantum":[49],"chemical":[50],"parameters/descriptors":[51],"calculated":[52],"using":[53],"DFT":[54,124],"at":[55],"B3LYP/6-31G(d)":[56],"level":[57],"were":[58,107],"used":[59,108],"to":[60,87,111,127],"explain":[61],"mechanism":[63],"electron":[65],"transfer":[66],"between":[67],"copper":[72,82],"surface.":[73,83],"results":[75],"showed":[76],"that":[77],"these":[78],"compounds":[79],"adsorb":[80],"on":[81],"It":[84],"is":[85],"important":[86],"consider":[88],"effect":[90],"films":[92],"formed":[93],"adsorption":[96,131],"products.":[97],"addition,":[99],"Fukui":[101],"functions":[102],"dual":[105],"descriptor":[106],"indicators":[110],"locate":[112],"electrophilic":[114],"nucleophilic":[116],"attack":[117],"sites":[118],"within":[119],"each":[120],"compound.":[121],"Finally,":[122],"enabled":[126],"accurately":[128],"predict":[129],"properties":[132],"good":[135],"inhibition":[136],"performance":[137],"molecules":[140],"in":[141],"solution":[143],"studied.":[144]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2022,"cited_by_count":4}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2020-10-08T00:00:00"}
