{"id":"https://openalex.org/W2293781874","doi":"https://doi.org/10.1021/acs.jcim.5b00385","title":"Density Functional Theory and Electrochemical Studies: Structure\u2013Efficiency Relationship on Corrosion Inhibition","display_name":"Density Functional Theory and Electrochemical Studies: Structure\u2013Efficiency Relationship on Corrosion Inhibition","publication_year":2015,"publication_date":"2015-10-27","ids":{"openalex":"https://openalex.org/W2293781874","doi":"https://doi.org/10.1021/acs.jcim.5b00385","mag":"2293781874","pmid":"https://pubmed.ncbi.nlm.nih.gov/26505207"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5b00385","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00385","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"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/A5003744615","display_name":"Rosa L. Camacho-Mendoza","orcid":"https://orcid.org/0000-0003-0596-6704"},"institutions":[{"id":"https://openalex.org/I104854061","display_name":"Universidad Aut\u00f3noma del Estado de Hidalgo","ror":"https://ror.org/031f8kt38","country_code":"MX","type":"education","lineage":["https://openalex.org/I104854061"]}],"countries":["MX"],"is_corresponding":true,"raw_author_name":"Rosa L. Camacho-Mendoza","raw_affiliation_strings":["\u00c1rea Acad\u00e9mica de Qu\u00edmica, Universidad Aut\u00f3noma del Estado de Hidalgo, Unidad Universitaria, km 4.5 Carretera Pachuca-Tulancingo, C.P. 42184, Pachuca-Hidalgo, M\u00e9xico"],"affiliations":[{"raw_affiliation_string":"\u00c1rea Acad\u00e9mica de Qu\u00edmica, Universidad Aut\u00f3noma del Estado de Hidalgo, Unidad Universitaria, km 4.5 Carretera Pachuca-Tulancingo, C.P. 42184, Pachuca-Hidalgo, M\u00e9xico","institution_ids":["https://openalex.org/I104854061"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055311312","display_name":"Evelin Guti\u00e9rrez","orcid":"https://orcid.org/0000-0001-7610-9318"},"institutions":[{"id":"https://openalex.org/I104854061","display_name":"Universidad Aut\u00f3noma del Estado de Hidalgo","ror":"https://ror.org/031f8kt38","country_code":"MX","type":"education","lineage":["https://openalex.org/I104854061"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"Evelin Guti\u00e9rrez-Moreno","raw_affiliation_strings":["\u00c1rea Acad\u00e9mica de Qu\u00edmica, Universidad Aut\u00f3noma del Estado de Hidalgo, Unidad Universitaria, km 4.5 Carretera Pachuca-Tulancingo, C.P. 42184, Pachuca-Hidalgo, M\u00e9xico"],"affiliations":[{"raw_affiliation_string":"\u00c1rea Acad\u00e9mica de Qu\u00edmica, Universidad Aut\u00f3noma del Estado de Hidalgo, Unidad Universitaria, km 4.5 Carretera Pachuca-Tulancingo, C.P. 42184, Pachuca-Hidalgo, M\u00e9xico","institution_ids":["https://openalex.org/I104854061"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078092306","display_name":"Edmundo G. Perc\u00e1stegui","orcid":"https://orcid.org/0000-0003-4346-2443"},"institutions":[{"id":"https://openalex.org/I104854061","display_name":"Universidad Aut\u00f3noma del Estado de Hidalgo","ror":"https://ror.org/031f8kt38","country_code":"MX","type":"education","lineage":["https://openalex.org/I104854061"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"Edmundo Guzm\u00e1n-Perc\u00e1stegui","raw_affiliation_strings":["\u00c1rea Acad\u00e9mica de Qu\u00edmica, Universidad Aut\u00f3noma del Estado de Hidalgo, Unidad Universitaria, km 4.5 Carretera Pachuca-Tulancingo, C.P. 42184, Pachuca-Hidalgo, M\u00e9xico"],"affiliations":[{"raw_affiliation_string":"\u00c1rea Acad\u00e9mica de Qu\u00edmica, Universidad Aut\u00f3noma del Estado de Hidalgo, Unidad Universitaria, km 4.5 Carretera Pachuca-Tulancingo, C.P. 42184, Pachuca-Hidalgo, M\u00e9xico","institution_ids":["https://openalex.org/I104854061"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074289782","display_name":"Eliazar Aquino\u2010Torres","orcid":"https://orcid.org/0000-0003-1787-6570"},"institutions":[{"id":"https://openalex.org/I104854061","display_name":"Universidad Aut\u00f3noma del Estado de Hidalgo","ror":"https://ror.org/031f8kt38","country_code":"MX","type":"education","lineage":["https://openalex.org/I104854061"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"Eliazar Aquino-Torres","raw_affiliation_strings":["\u00c1rea Acad\u00e9mica de Qu\u00edmica, Universidad Aut\u00f3noma del Estado de Hidalgo, Unidad Universitaria, km 4.5 Carretera Pachuca-Tulancingo, C.P. 42184, Pachuca-Hidalgo, M\u00e9xico"],"affiliations":[{"raw_affiliation_string":"\u00c1rea Acad\u00e9mica de Qu\u00edmica, Universidad Aut\u00f3noma del Estado de Hidalgo, Unidad Universitaria, km 4.5 Carretera Pachuca-Tulancingo, C.P. 42184, Pachuca-Hidalgo, M\u00e9xico","institution_ids":["https://openalex.org/I104854061"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041411608","display_name":"Juli\u00e1n Cruz\u2010Borbolla","orcid":"https://orcid.org/0000-0002-1218-3719"},"institutions":[{"id":"https://openalex.org/I104854061","display_name":"Universidad Aut\u00f3noma del Estado de Hidalgo","ror":"https://ror.org/031f8kt38","country_code":"MX","type":"education","lineage":["https://openalex.org/I104854061"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"Juli\u00e1n Cruz-Borbolla","raw_affiliation_strings":["\u00c1rea Acad\u00e9mica de Qu\u00edmica, Universidad Aut\u00f3noma del Estado de Hidalgo, Unidad Universitaria, km 4.5 Carretera Pachuca-Tulancingo, C.P. 42184, Pachuca-Hidalgo, M\u00e9xico"],"affiliations":[{"raw_affiliation_string":"\u00c1rea Acad\u00e9mica de Qu\u00edmica, Universidad Aut\u00f3noma del Estado de Hidalgo, Unidad Universitaria, km 4.5 Carretera Pachuca-Tulancingo, C.P. 42184, Pachuca-Hidalgo, M\u00e9xico","institution_ids":["https://openalex.org/I104854061"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100639979","display_name":"Jos\u00e9 A. Rodr\u0131\u0301guez","orcid":"https://orcid.org/0000-0002-3920-9827"},"institutions":[{"id":"https://openalex.org/I104854061","display_name":"Universidad Aut\u00f3noma del Estado de Hidalgo","ror":"https://ror.org/031f8kt38","country_code":"MX","type":"education","lineage":["https://openalex.org/I104854061"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"Jos\u00e9 A. Rodr\u00edguez-\u00c1vila","raw_affiliation_strings":["\u00c1rea Acad\u00e9mica de Qu\u00edmica, Universidad Aut\u00f3noma del Estado de Hidalgo, Unidad Universitaria, km 4.5 Carretera Pachuca-Tulancingo, C.P. 42184, Pachuca-Hidalgo, M\u00e9xico"],"affiliations":[{"raw_affiliation_string":"\u00c1rea Acad\u00e9mica de Qu\u00edmica, Universidad Aut\u00f3noma del Estado de Hidalgo, Unidad Universitaria, km 4.5 Carretera Pachuca-Tulancingo, C.P. 42184, Pachuca-Hidalgo, M\u00e9xico","institution_ids":["https://openalex.org/I104854061"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028901192","display_name":"Jos\u00e9 G. Alvarado\u2010Rodr\u00edguez","orcid":"https://orcid.org/0000-0001-5390-4255"},"institutions":[{"id":"https://openalex.org/I104854061","display_name":"Universidad Aut\u00f3noma del Estado de Hidalgo","ror":"https://ror.org/031f8kt38","country_code":"MX","type":"education","lineage":["https://openalex.org/I104854061"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"Jos\u00e9 G. Alvarado-Rodr\u00edguez","raw_affiliation_strings":["\u00c1rea Acad\u00e9mica de Qu\u00edmica, Universidad Aut\u00f3noma del Estado de Hidalgo, Unidad Universitaria, km 4.5 Carretera Pachuca-Tulancingo, C.P. 42184, Pachuca-Hidalgo, M\u00e9xico"],"affiliations":[{"raw_affiliation_string":"\u00c1rea Acad\u00e9mica de Qu\u00edmica, Universidad Aut\u00f3noma del Estado de Hidalgo, Unidad Universitaria, km 4.5 Carretera Pachuca-Tulancingo, C.P. 42184, Pachuca-Hidalgo, M\u00e9xico","institution_ids":["https://openalex.org/I104854061"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011779006","display_name":"Oscar Olvera\u2010Neria","orcid":"https://orcid.org/0000-0001-5286-751X"},"institutions":[{"id":"https://openalex.org/I200362191","display_name":"Universidad Aut\u00f3noma Metropolitana","ror":"https://ror.org/02kta5139","country_code":"MX","type":"education","lineage":["https://openalex.org/I200362191"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"Oscar Olvera-Neria","raw_affiliation_strings":["\u00c1rea de F\u00edsica At\u00f3mica Molecular Aplicada (FAMA), CBI, Universidad Aut\u00f3noma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa, Mexico City, C.P. 02200, M\u00e9xico"],"affiliations":[{"raw_affiliation_string":"\u00c1rea de F\u00edsica At\u00f3mica Molecular Aplicada (FAMA), CBI, Universidad Aut\u00f3noma Metropolitana-Azcapotzalco, Av. San Pablo 180, Col. Reynosa, Mexico City, C.P. 02200, M\u00e9xico","institution_ids":["https://openalex.org/I200362191"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020531751","display_name":"Pandiyan Thangarasu","orcid":"https://orcid.org/0000-0001-7302-4044"},"institutions":[{"id":"https://openalex.org/I8961855","display_name":"Universidad Nacional Aut\u00f3noma de M\u00e9xico","ror":"https://ror.org/01tmp8f25","country_code":"MX","type":"education","lineage":["https://openalex.org/I8961855"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"Pandiyan Thangarasu","raw_affiliation_strings":["Facultad de Qu\u00edmica, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Ciudad Universitaria, Mexico City, C.P. 04510, M\u00e9xico"],"affiliations":[{"raw_affiliation_string":"Facultad de Qu\u00edmica, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Ciudad Universitaria, Mexico City, C.P. 04510, M\u00e9xico","institution_ids":["https://openalex.org/I8961855"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5086421148","display_name":"Jos\u00e9 L. Medina\u2010Franco","orcid":"https://orcid.org/0000-0003-4940-1107"},"institutions":[{"id":"https://openalex.org/I8961855","display_name":"Universidad Nacional Aut\u00f3noma de M\u00e9xico","ror":"https://ror.org/01tmp8f25","country_code":"MX","type":"education","lineage":["https://openalex.org/I8961855"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"Jos\u00e9 L. Medina-Franco","raw_affiliation_strings":["Facultad de Qu\u00edmica, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Ciudad Universitaria, Mexico City, C.P. 04510, M\u00e9xico"],"affiliations":[{"raw_affiliation_string":"Facultad de Qu\u00edmica, Universidad Nacional Aut\u00f3noma de M\u00e9xico, Ciudad Universitaria, Mexico City, C.P. 04510, M\u00e9xico","institution_ids":["https://openalex.org/I8961855"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5003744615"],"corresponding_institution_ids":["https://openalex.org/I104854061"],"apc_list":null,"apc_paid":null,"fwci":1.2246,"has_fulltext":false,"cited_by_count":80,"citation_normalized_percentile":{"value":0.78188964,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"55","issue":"11","first_page":"2391","last_page":"2402"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10310","display_name":"Corrosion Behavior and Inhibition","score":0.9998999834060669,"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":0.9998999834060669,"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/T11434","display_name":"Electrochemical Analysis and Applications","score":0.9958999752998352,"subfield":{"id":"https://openalex.org/subfields/1603","display_name":"Electrochemistry"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9825000166893005,"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/benzimidazole","display_name":"Benzimidazole","score":0.8266078233718872},{"id":"https://openalex.org/keywords/imidazole","display_name":"Imidazole","score":0.7947157621383667},{"id":"https://openalex.org/keywords/dielectric-spectroscopy","display_name":"Dielectric spectroscopy","score":0.6928467750549316},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.6398934125900269},{"id":"https://openalex.org/keywords/corrosion","display_name":"Corrosion","score":0.6074507832527161},{"id":"https://openalex.org/keywords/pyridine","display_name":"Pyridine","score":0.607191264629364},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.5857543349266052},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5654512643814087},{"id":"https://openalex.org/keywords/electrochemistry","display_name":"Electrochemistry","score":0.5516567826271057},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.535429835319519},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5295054912567139},{"id":"https://openalex.org/keywords/adsorption","display_name":"Adsorption","score":0.4895356595516205},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.4387241303920746},{"id":"https://openalex.org/keywords/corrosion-inhibitor","display_name":"Corrosion inhibitor","score":0.42468926310539246},{"id":"https://openalex.org/keywords/aromaticity","display_name":"Aromaticity","score":0.42255792021751404},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.2690984010696411},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.24452221393585205},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.20654484629631042},{"id":"https://openalex.org/keywords/electrode","display_name":"Electrode","score":0.08396068215370178}],"concepts":[{"id":"https://openalex.org/C2778484023","wikidata":"https://www.wikidata.org/wiki/Q415190","display_name":"Benzimidazole","level":2,"score":0.8266078233718872},{"id":"https://openalex.org/C2780874372","wikidata":"https://www.wikidata.org/wiki/Q328692","display_name":"Imidazole","level":2,"score":0.7947157621383667},{"id":"https://openalex.org/C7040849","wikidata":"https://www.wikidata.org/wiki/Q899580","display_name":"Dielectric spectroscopy","level":4,"score":0.6928467750549316},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6398934125900269},{"id":"https://openalex.org/C20625102","wikidata":"https://www.wikidata.org/wiki/Q137056","display_name":"Corrosion","level":2,"score":0.6074507832527161},{"id":"https://openalex.org/C2779485729","wikidata":"https://www.wikidata.org/wiki/Q210385","display_name":"Pyridine","level":2,"score":0.607191264629364},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.5857543349266052},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5654512643814087},{"id":"https://openalex.org/C52859227","wikidata":"https://www.wikidata.org/wiki/Q7877","display_name":"Electrochemistry","level":3,"score":0.5516567826271057},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.535429835319519},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5295054912567139},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.4895356595516205},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.4387241303920746},{"id":"https://openalex.org/C2777145204","wikidata":"https://www.wikidata.org/wiki/Q2468815","display_name":"Corrosion inhibitor","level":3,"score":0.42468926310539246},{"id":"https://openalex.org/C192386470","wikidata":"https://www.wikidata.org/wiki/Q210390","display_name":"Aromaticity","level":3,"score":0.42255792021751404},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.2690984010696411},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.24452221393585205},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.20654484629631042},{"id":"https://openalex.org/C17525397","wikidata":"https://www.wikidata.org/wiki/Q176140","display_name":"Electrode","level":2,"score":0.08396068215370178}],"mesh":[{"descriptor_ui":"D000327","descriptor_name":"Adsorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000327","descriptor_name":"Adsorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000327","descriptor_name":"Adsorption","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000631","descriptor_name":"Aminopyridines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000631","descriptor_name":"Aminopyridines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000631","descriptor_name":"Aminopyridines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001562","descriptor_name":"Benzimidazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001562","descriptor_name":"Benzimidazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001562","descriptor_name":"Benzimidazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003343","descriptor_name":"Corrosion","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003343","descriptor_name":"Corrosion","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003343","descriptor_name":"Corrosion","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007093","descriptor_name":"Imidazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007501","descriptor_name":"Iron","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007501","descriptor_name":"Iron","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007501","descriptor_name":"Iron","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013499","descriptor_name":"Surface Properties","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013499","descriptor_name":"Surface Properties","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013499","descriptor_name":"Surface Properties","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054879","descriptor_name":"Halogenation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054879","descriptor_name":"Halogenation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054879","descriptor_name":"Halogenation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058266","descriptor_name":"Dielectric Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058266","descriptor_name":"Dielectric Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058266","descriptor_name":"Dielectric Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5b00385","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00385","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:26505207","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26505207","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,"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":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G6324679113","display_name":null,"funder_award_id":"106474","funder_id":"https://openalex.org/F4320321739","funder_display_name":"Consejo Nacional de Ciencia y Tecnolog\u00eda"}],"funders":[{"id":"https://openalex.org/F4320321739","display_name":"Consejo Nacional de Ciencia y Tecnolog\u00eda","ror":"https://ror.org/059ex5q34"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":83,"referenced_works":["https://openalex.org/W17944005","https://openalex.org/W166947189","https://openalex.org/W1162178593","https://openalex.org/W1519896286","https://openalex.org/W1645422644","https://openalex.org/W1963770368","https://openalex.org/W1963913621","https://openalex.org/W1967647983","https://openalex.org/W1970127494","https://openalex.org/W1971632922","https://openalex.org/W1973165925","https://openalex.org/W1976486649","https://openalex.org/W1976751684","https://openalex.org/W1979544533","https://openalex.org/W1981368803","https://openalex.org/W1985066004","https://openalex.org/W1985744686","https://openalex.org/W1993733427","https://openalex.org/W1993914121","https://openalex.org/W1994322106","https://openalex.org/W1994941357","https://openalex.org/W1996618874","https://openalex.org/W1998909548","https://openalex.org/W2000151304","https://openalex.org/W2001292220","https://openalex.org/W2005051896","https://openalex.org/W2006441761","https://openalex.org/W2007395042","https://openalex.org/W2007549203","https://openalex.org/W2014430767","https://openalex.org/W2014947339","https://openalex.org/W2016006902","https://openalex.org/W2023713567","https://openalex.org/W2024755553","https://openalex.org/W2033210585","https://openalex.org/W2036168947","https://openalex.org/W2038347310","https://openalex.org/W2041068987","https://openalex.org/W2041242595","https://openalex.org/W2042608255","https://openalex.org/W2042763045","https://openalex.org/W2044202126","https://openalex.org/W2046233235","https://openalex.org/W2050791206","https://openalex.org/W2050849553","https://openalex.org/W2051469879","https://openalex.org/W2054376312","https://openalex.org/W2054704030","https://openalex.org/W2056910808","https://openalex.org/W2059519577","https://openalex.org/W2062549302","https://openalex.org/W2065984327","https://openalex.org/W2068559689","https://openalex.org/W2069798784","https://openalex.org/W2070253033","https://openalex.org/W2073511756","https://openalex.org/W2074681440","https://openalex.org/W2075559657","https://openalex.org/W2079067039","https://openalex.org/W2083222334","https://openalex.org/W2085598619","https://openalex.org/W2086965663","https://openalex.org/W2087661061","https://openalex.org/W2098484748","https://openalex.org/W2111033666","https://openalex.org/W2115234257","https://openalex.org/W2116324686","https://openalex.org/W2132525235","https://openalex.org/W2133604622","https://openalex.org/W2136221867","https://openalex.org/W2140562913","https://openalex.org/W2141920932","https://openalex.org/W2143981217","https://openalex.org/W2150697053","https://openalex.org/W2174836755","https://openalex.org/W2317698193","https://openalex.org/W2318815360","https://openalex.org/W2330644170","https://openalex.org/W2330685312","https://openalex.org/W2399821848","https://openalex.org/W2949394667","https://openalex.org/W3101544822","https://openalex.org/W4382585081"],"related_works":["https://openalex.org/W2409344789","https://openalex.org/W1518515965","https://openalex.org/W3159291941","https://openalex.org/W2063120953","https://openalex.org/W1978931025","https://openalex.org/W3149724803","https://openalex.org/W2753230657","https://openalex.org/W2165637039","https://openalex.org/W2026843845","https://openalex.org/W4379468083"],"abstract_inverted_index":{"The":[0,100,143],"relationship":[1,32],"between":[2],"structure":[3],"and":[4,14,71,79,97,128],"corrosion":[5,61,106,136],"inhibition":[6,107,134,162],"of":[7,10,23,38,60,105,135,138,146],"a":[8,42,49,126],"series":[9],"30":[11],"imidazol,":[12],"benzimidazol,":[13],"pyridine":[15],"derivatives":[16],"has":[17],"been":[18],"established":[19],"through":[20],"the":[21,58,81,113,133,153,161,164,171],"investigation":[22],"quantum":[24],"descriptors":[25,40],"calculated":[26],"with":[27,66,112],"PBE/6-311++G**.":[28],"A":[29],"quantitative":[30],"structure-property":[31],"model":[33],"was":[34,156],"obtained":[35,116],"by":[36,117],"examination":[37],"these":[39],"using":[41],"genetic":[43],"functional":[44],"approximation":[45],"method":[46],"based":[47],"on":[48,91,152],"multiple":[50],"linear":[51],"regression":[52],"analysis.":[53],"Our":[54],"results":[55],"indicate":[56],"that":[57,122],"efficiency":[59,104],"inhibitors":[62],"is":[63],"strongly":[64],"associated":[65],"aromaticity,":[67],"electron":[68],"donor":[69],"ability,":[70],"molecular":[72],"volume":[73],"descriptors.":[74],"In":[75],"order":[76],"to":[77,131,159],"calibrate":[78],"validate":[80],"proposed":[82],"model,":[83,119],"we":[84],"performed":[85],"electrochemical":[86],"impedance":[87],"spectroscopy":[88],"(EIS)":[89],"studies":[90],"imidazole,":[92],"2-methylimidazole,":[93],"benzimidazole,":[94],"2-chloromethylbenzimidazole,":[95],"pyridine,":[96],"2-aminopyridine":[98],"compounds.":[99,142],"experimental":[101],"values":[102,115],"for":[103],"are":[108],"in":[109,170],"good":[110],"agreement":[111],"estimated":[114],"our":[118,123],"thus":[120],"confirming":[121],"approach":[124],"represents":[125],"promising":[127],"suitable":[129],"tool":[130],"predict":[132],"attributes":[137],"nitrogen":[139],"containing":[140],"heterocyclic":[141,150],"adsorption":[144],"behavior":[145],"imidazole":[147],"or":[148],"benzimidazole":[149],"molecules":[151],"Fe(110)":[154],"surface":[155],"also":[157],"studied":[158],"elucidate":[160],"mechanism;":[163],"aromaticity":[165],"played":[166],"an":[167],"important":[168],"role":[169],"adsorbate-surface":[172],"complex.":[173]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":6},{"year":2024,"cited_by_count":13},{"year":2023,"cited_by_count":10},{"year":2022,"cited_by_count":13},{"year":2021,"cited_by_count":8},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":11},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
