{"id":"https://openalex.org/W4296301824","doi":"https://doi.org/10.1021/acs.jcim.2c00748","title":"Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining","display_name":"Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining","publication_year":2022,"publication_date":"2022-09-19","ids":{"openalex":"https://openalex.org/W4296301824","doi":"https://doi.org/10.1021/acs.jcim.2c00748","pmid":"https://pubmed.ncbi.nlm.nih.gov/36122418"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c00748","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00748","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/A5025190674","display_name":"Alex S. Moraes","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Alex S. Moraes","raw_affiliation_strings":["Chemistry Department, Central-West State University, 85040-167 Guarapuava, Paran\u00e1, Brazil"],"raw_orcid":"https://orcid.org/0000-0001-5885-9318","affiliations":[{"raw_affiliation_string":"Chemistry Department, Central-West State University, 85040-167 Guarapuava, Paran\u00e1, Brazil","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003723732","display_name":"Gabriel A. Pinheiro","orcid":"https://orcid.org/0000-0001-8657-247X"},"institutions":[{"id":"https://openalex.org/I88273585","display_name":"Universidade Federal de S\u00e3o Paulo","ror":"https://ror.org/02k5swt12","country_code":"BR","type":"education","lineage":["https://openalex.org/I88273585"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Gabriel A. Pinheiro","raw_affiliation_strings":["Institute of Science and Technology, Federal University of S\u00e3o Paulo, 12247-014 S\u00e3o Jos\u00e9 dos Campos, S\u00e3o Paulo, Brazil"],"raw_orcid":"https://orcid.org/0000-0001-8657-247X","affiliations":[{"raw_affiliation_string":"Institute of Science and Technology, Federal University of S\u00e3o Paulo, 12247-014 S\u00e3o Jos\u00e9 dos Campos, S\u00e3o Paulo, Brazil","institution_ids":["https://openalex.org/I88273585"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009350451","display_name":"Tuanan C. Louren\u00e7o","orcid":"https://orcid.org/0000-0001-6073-1540"},"institutions":[{"id":"https://openalex.org/I17974374","display_name":"Universidade de S\u00e3o Paulo","ror":"https://ror.org/036rp1748","country_code":"BR","type":"education","lineage":["https://openalex.org/I17974374"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Tuanan C. Louren\u00e7o","raw_affiliation_strings":["S\u00e3o Carlos Institute of Chemistry, University of S\u00e3o Paulo, P.O. Box 780, 13560-970 S\u00e3o Carlos, S\u00e3o Paulo, Brazil"],"raw_orcid":"https://orcid.org/0000-0001-6073-1540","affiliations":[{"raw_affiliation_string":"S\u00e3o Carlos Institute of Chemistry, University of S\u00e3o Paulo, P.O. Box 780, 13560-970 S\u00e3o Carlos, S\u00e3o Paulo, Brazil","institution_ids":["https://openalex.org/I17974374"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040119683","display_name":"Mauro Chierici Lopes","orcid":"https://orcid.org/0000-0002-7158-9292"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Mauro C. Lopes","raw_affiliation_strings":["Chemistry Department, Central-West State University, 85040-167 Guarapuava, Paran\u00e1, Brazil"],"raw_orcid":"https://orcid.org/0000-0002-7158-9292","affiliations":[{"raw_affiliation_string":"Chemistry Department, Central-West State University, 85040-167 Guarapuava, Paran\u00e1, Brazil","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041084845","display_name":"Marcos G. Quiles","orcid":"https://orcid.org/0000-0001-8147-554X"},"institutions":[{"id":"https://openalex.org/I88273585","display_name":"Universidade Federal de S\u00e3o Paulo","ror":"https://ror.org/02k5swt12","country_code":"BR","type":"education","lineage":["https://openalex.org/I88273585"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Marcos G. Quiles","raw_affiliation_strings":["Institute of Science and Technology, Federal University of S\u00e3o Paulo, 12247-014 S\u00e3o Jos\u00e9 dos Campos, S\u00e3o Paulo, Brazil"],"raw_orcid":"https://orcid.org/0000-0001-8147-554X","affiliations":[{"raw_affiliation_string":"Institute of Science and Technology, Federal University of S\u00e3o Paulo, 12247-014 S\u00e3o Jos\u00e9 dos Campos, S\u00e3o Paulo, Brazil","institution_ids":["https://openalex.org/I88273585"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082573513","display_name":"Lu\u00eds Gustavo Dias","orcid":"https://orcid.org/0000-0002-6151-7391"},"institutions":[{"id":"https://openalex.org/I17974374","display_name":"Universidade de S\u00e3o Paulo","ror":"https://ror.org/036rp1748","country_code":"BR","type":"education","lineage":["https://openalex.org/I17974374"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Luis G. Dias","raw_affiliation_strings":["Chemistry Department, FFCLRP, University of S\u00e3o Paulo, 14040-901 Ribeir\u00e3o Preto, S\u00e3o Paulo, Brazil"],"raw_orcid":"https://orcid.org/0000-0002-6151-7391","affiliations":[{"raw_affiliation_string":"Chemistry Department, FFCLRP, University of S\u00e3o Paulo, 14040-901 Ribeir\u00e3o Preto, S\u00e3o Paulo, Brazil","institution_ids":["https://openalex.org/I17974374"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5077065362","display_name":"Juarez L. F. Da Silva","orcid":"https://orcid.org/0000-0003-0645-8760"},"institutions":[{"id":"https://openalex.org/I17974374","display_name":"Universidade de S\u00e3o Paulo","ror":"https://ror.org/036rp1748","country_code":"BR","type":"education","lineage":["https://openalex.org/I17974374"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Juarez L. F. Da Silva","raw_affiliation_strings":["S\u00e3o Carlos Institute of Chemistry, University of S\u00e3o Paulo, P.O. Box 780, 13560-970 S\u00e3o Carlos, S\u00e3o Paulo, Brazil"],"raw_orcid":"https://orcid.org/0000-0003-0645-8760","affiliations":[{"raw_affiliation_string":"S\u00e3o Carlos Institute of Chemistry, University of S\u00e3o Paulo, P.O. Box 780, 13560-970 S\u00e3o Carlos, S\u00e3o Paulo, Brazil","institution_ids":["https://openalex.org/I17974374"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5077065362"],"corresponding_institution_ids":["https://openalex.org/I17974374"],"apc_list":null,"apc_paid":null,"fwci":0.7694,"has_fulltext":false,"cited_by_count":18,"citation_normalized_percentile":{"value":0.65922228,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"62","issue":"19","first_page":"4702","last_page":"4712"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10480","display_name":"Ionic liquids properties and applications","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10480","display_name":"Ionic liquids properties and applications","score":1.0,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11434","display_name":"Electrochemical Analysis and Applications","score":0.9908999800682068,"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/T10281","display_name":"Advanced Battery Materials and Technologies","score":0.9843000173568726,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/ionic-liquid","display_name":"Ionic liquid","score":0.8632966876029968},{"id":"https://openalex.org/keywords/electrochemical-window","display_name":"Electrochemical window","score":0.7776671648025513},{"id":"https://openalex.org/keywords/electrochemistry","display_name":"Electrochemistry","score":0.7114524245262146},{"id":"https://openalex.org/keywords/electrolyte","display_name":"Electrolyte","score":0.702553391456604},{"id":"https://openalex.org/keywords/ionic-bonding","display_name":"Ionic bonding","score":0.63763827085495},{"id":"https://openalex.org/keywords/ionic-conductivity","display_name":"Ionic conductivity","score":0.6185147166252136},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.5913571119308472},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5692101716995239},{"id":"https://openalex.org/keywords/ion","display_name":"Ion","score":0.5648348927497864},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.5309106111526489},{"id":"https://openalex.org/keywords/thermal-diffusivity","display_name":"Thermal diffusivity","score":0.5065580606460571},{"id":"https://openalex.org/keywords/chemical-stability","display_name":"Chemical stability","score":0.44203028082847595},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.37328171730041504},{"id":"https://openalex.org/keywords/inorganic-chemistry","display_name":"Inorganic chemistry","score":0.32310953736305237},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.26911190152168274},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.2288433015346527},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.16324958205223083},{"id":"https://openalex.org/keywords/electrode","display_name":"Electrode","score":0.12331724166870117},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.08361569046974182}],"concepts":[{"id":"https://openalex.org/C154881586","wikidata":"https://www.wikidata.org/wiki/Q898579","display_name":"Ionic liquid","level":3,"score":0.8632966876029968},{"id":"https://openalex.org/C152520256","wikidata":"https://www.wikidata.org/wiki/Q759643","display_name":"Electrochemical window","level":5,"score":0.7776671648025513},{"id":"https://openalex.org/C52859227","wikidata":"https://www.wikidata.org/wiki/Q7877","display_name":"Electrochemistry","level":3,"score":0.7114524245262146},{"id":"https://openalex.org/C68801617","wikidata":"https://www.wikidata.org/wiki/Q162908","display_name":"Electrolyte","level":3,"score":0.702553391456604},{"id":"https://openalex.org/C2182769","wikidata":"https://www.wikidata.org/wiki/Q62500","display_name":"Ionic bonding","level":3,"score":0.63763827085495},{"id":"https://openalex.org/C138679309","wikidata":"https://www.wikidata.org/wiki/Q6063658","display_name":"Ionic conductivity","level":4,"score":0.6185147166252136},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5913571119308472},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5692101716995239},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.5648348927497864},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5309106111526489},{"id":"https://openalex.org/C37668627","wikidata":"https://www.wikidata.org/wiki/Q3381809","display_name":"Thermal diffusivity","level":2,"score":0.5065580606460571},{"id":"https://openalex.org/C186399102","wikidata":"https://www.wikidata.org/wiki/Q903517","display_name":"Chemical stability","level":2,"score":0.44203028082847595},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.37328171730041504},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.32310953736305237},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.26911190152168274},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.2288433015346527},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.16324958205223083},{"id":"https://openalex.org/C17525397","wikidata":"https://www.wikidata.org/wiki/Q176140","display_name":"Electrode","level":2,"score":0.12331724166870117},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.08361569046974182},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.2c00748","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00748","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:36122418","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36122418","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":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.8999999761581421}],"awards":[{"id":"https://openalex.org/G3559446800","display_name":null,"funder_award_id":"2017/11631-2","funder_id":"https://openalex.org/F4320320997","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo"},{"id":"https://openalex.org/G8410538189","display_name":null,"funder_award_id":"2018/21401-7","funder_id":"https://openalex.org/F4320320997","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo"},{"id":"https://openalex.org/G957789772","display_name":null,"funder_award_id":"2019/23681-0","funder_id":"https://openalex.org/F4320320997","funder_display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo"}],"funders":[{"id":"https://openalex.org/F4320320997","display_name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo","ror":"https://ror.org/02ddkpn78"},{"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/F4320323909","display_name":"Ag\u00eancia Nacional do Petr\u00f3leo, G\u00e1s Natural e Biocombust\u00edveis","ror":"https://ror.org/00phthq42"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":49,"referenced_works":["https://openalex.org/W1964172351","https://openalex.org/W1970250794","https://openalex.org/W1975147762","https://openalex.org/W1981368803","https://openalex.org/W1987786601","https://openalex.org/W1990476379","https://openalex.org/W2002651440","https://openalex.org/W2013434225","https://openalex.org/W2040975718","https://openalex.org/W2074413984","https://openalex.org/W2080701398","https://openalex.org/W2081160121","https://openalex.org/W2092872388","https://openalex.org/W2109505988","https://openalex.org/W2114704115","https://openalex.org/W2122250145","https://openalex.org/W2122606979","https://openalex.org/W2132701358","https://openalex.org/W2147421370","https://openalex.org/W2148424525","https://openalex.org/W2153693853","https://openalex.org/W2159475487","https://openalex.org/W2160592148","https://openalex.org/W2169678694","https://openalex.org/W2308475165","https://openalex.org/W2325808258","https://openalex.org/W2329127475","https://openalex.org/W2464693537","https://openalex.org/W2485048203","https://openalex.org/W2611003685","https://openalex.org/W2791801105","https://openalex.org/W2897191581","https://openalex.org/W2903318827","https://openalex.org/W2909765530","https://openalex.org/W2913859199","https://openalex.org/W2922260386","https://openalex.org/W2938625151","https://openalex.org/W2973570884","https://openalex.org/W2979426456","https://openalex.org/W2985364634","https://openalex.org/W2991317742","https://openalex.org/W3008064297","https://openalex.org/W3049603170","https://openalex.org/W3080103073","https://openalex.org/W3126439055","https://openalex.org/W3159573672","https://openalex.org/W3171775013","https://openalex.org/W3190854395","https://openalex.org/W3197399901"],"related_works":["https://openalex.org/W4378571860","https://openalex.org/W2000815497","https://openalex.org/W2135085828","https://openalex.org/W2044037308","https://openalex.org/W4210728412","https://openalex.org/W2078268106","https://openalex.org/W2003736859","https://openalex.org/W4200203044","https://openalex.org/W4386283989","https://openalex.org/W4291209326"],"abstract_inverted_index":{"anions":[0],"and":[1,42,49],"fully":[2],"optimize":[3],"their":[4],"structures":[5],"using":[6],"density":[7],"functional":[8,44],"theory.":[9],"Our":[10],"calculations":[11],"show":[12],"that":[13],"aromatic":[14],"cations":[15,48],"are":[16],"less":[17],"stable":[18],"ionic":[19],"liquids":[20],"than":[21],"aliphatic":[22],"ones,":[23],"an":[24],"expected":[25],"result":[26],"if":[27],"chemical":[28],"rationale":[29],"is":[30,65],"used.":[31],"More":[32],"importantly,":[33],"we":[34],"can":[35,54],"improve":[36],"the":[37,47,61],"gap":[38],"by":[39],"adding":[40],"electron-donating":[41],"electron-withdrawing":[43],"groups":[45],"to":[46],"anions,":[50],"respectively.":[51],"The":[52],"increase":[53],"be":[55],"about":[56],"2":[57],"V,":[58],"depending":[59],"on":[60],"case.":[62],"This":[63],"improvement":[64],"reflected":[66],"in":[67],"a":[68],"wider":[69],"ESW.":[70]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":1}],"updated_date":"2026-04-28T14:05:53.105641","created_date":"2025-10-10T00:00:00"}