{"id":"https://openalex.org/W4387051925","doi":"https://doi.org/10.1002/celc.202300230","title":"Why DFT\u2010Based Tight Binding Gives a Better Representation of the Potential at Metal\u2010Solution Interfaces than DFT Does","display_name":"Why DFT\u2010Based Tight Binding Gives a Better Representation of the Potential at Metal\u2010Solution Interfaces than DFT Does","publication_year":2023,"publication_date":"2023-09-26","ids":{"openalex":"https://openalex.org/W4387051925","doi":"https://doi.org/10.1002/celc.202300230"},"language":"en","primary_location":{"id":"doi:10.1002/celc.202300230","doi":"https://doi.org/10.1002/celc.202300230","is_oa":true,"landing_page_url":"https://doi.org/10.1002/celc.202300230","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/celc.202300230","source":{"id":"https://openalex.org/S4210214564","display_name":"ChemElectroChem","issn_l":"2196-0216","issn":["2196-0216"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","norway-1","oarl","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ChemElectroChem","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/celc.202300230","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5004162360","display_name":"Paola M. Quaino","orcid":"https://orcid.org/0000-0003-1311-5213","observed_orcids":["https://orcid.org/0000-0003-1311-5213"]},"institutions":[{"id":"https://openalex.org/I151201029","display_name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","ror":"https://ror.org/03cqe8w59","country_code":"AR","type":"government","lineage":["https://openalex.org/I151201029","https://openalex.org/I4210123736","https://openalex.org/I4387155568"]},{"id":"https://openalex.org/I3121987637","display_name":"Universidad Nacional del Litoral","ror":"https://ror.org/00pt8r998","country_code":"AR","type":"education","lineage":["https://openalex.org/I3121987637"]}],"countries":["AR"],"is_corresponding":false,"raw_author_name":"Paola Quaino","raw_affiliation_strings":["Instituto de Qu\u00edmica Aplicada del Litoral (CONICET-UNL, FIQ) Universidad Nacional del Litoral  Santa Fe Argentina"],"raw_orcid":"https://orcid.org/0000-0003-1311-5213","affiliations":[{"raw_affiliation_string":"Instituto de Qu\u00edmica Aplicada del Litoral (CONICET-UNL, FIQ) Universidad Nacional del Litoral  Santa Fe Argentina","institution_ids":["https://openalex.org/I151201029","https://openalex.org/I3121987637"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017711940","display_name":"Jos\u00e9 Lu\u00eds N\u00fa\u00f1ez","orcid":"https://orcid.org/0009-0008-2610-594X","observed_orcids":["https://orcid.org/0009-0008-2610-594X"]},"institutions":[{"id":"https://openalex.org/I151201029","display_name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","ror":"https://ror.org/03cqe8w59","country_code":"AR","type":"government","lineage":["https://openalex.org/I151201029","https://openalex.org/I4210123736","https://openalex.org/I4387155568"]},{"id":"https://openalex.org/I3121987637","display_name":"Universidad Nacional del Litoral","ror":"https://ror.org/00pt8r998","country_code":"AR","type":"education","lineage":["https://openalex.org/I3121987637"]}],"countries":["AR"],"is_corresponding":false,"raw_author_name":"Jos\u00e9 Luis Nu\u00f1ez","raw_affiliation_strings":["Instituto de Qu\u00edmica Aplicada del Litoral (CONICET-UNL, FIQ) Universidad Nacional del Litoral  Santa Fe Argentina"],"raw_orcid":"https://orcid.org/0009-0008-2610-594X","affiliations":[{"raw_affiliation_string":"Instituto de Qu\u00edmica Aplicada del Litoral (CONICET-UNL, FIQ) Universidad Nacional del Litoral  Santa Fe Argentina","institution_ids":["https://openalex.org/I151201029","https://openalex.org/I3121987637"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079459462","display_name":"B\u00e1lint Aradi","orcid":"https://orcid.org/0000-0001-7182-841X","observed_orcids":["https://orcid.org/0000-0001-7182-841X"]},"institutions":[{"id":"https://openalex.org/I180437899","display_name":"University of Bremen","ror":"https://ror.org/04ers2y35","country_code":"DE","type":"education","lineage":["https://openalex.org/I180437899"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"B\u00e1lint Aradi","raw_affiliation_strings":["Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany"],"raw_orcid":"https://orcid.org/0000-0001-7182-841X","affiliations":[{"raw_affiliation_string":"Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany","institution_ids":["https://openalex.org/I180437899"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043140237","display_name":"Tammo van der Heide","orcid":"https://orcid.org/0000-0002-0304-192X","observed_orcids":["https://orcid.org/0000-0002-0304-192X"]},"institutions":[{"id":"https://openalex.org/I180437899","display_name":"University of Bremen","ror":"https://ror.org/04ers2y35","country_code":"DE","type":"education","lineage":["https://openalex.org/I180437899"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Tammo van der Heide","raw_affiliation_strings":["Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany"],"raw_orcid":"https://orcid.org/0000-0002-0304-192X","affiliations":[{"raw_affiliation_string":"Bremen Center for Computational Materials Science, University of Bremen, Bremen, Germany","institution_ids":["https://openalex.org/I180437899"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024780336","display_name":"Elizabeth Santos","orcid":"https://orcid.org/0000-0002-9417-433X","observed_orcids":["https://orcid.org/0000-0002-9417-433X"]},"institutions":[{"id":"https://openalex.org/I196349391","display_name":"Universit\u00e4t Ulm","ror":"https://ror.org/032000t02","country_code":"DE","type":"education","lineage":["https://openalex.org/I196349391"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Elizabeth Santos","raw_affiliation_strings":["Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany","institution_ids":["https://openalex.org/I196349391"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5077026350","display_name":"Wolfgang Schmickler","orcid":"https://orcid.org/0000-0003-4162-6010","observed_orcids":["https://orcid.org/0000-0003-4162-6010"]},"institutions":[{"id":"https://openalex.org/I196349391","display_name":"Universit\u00e4t Ulm","ror":"https://ror.org/032000t02","country_code":"DE","type":"education","lineage":["https://openalex.org/I196349391"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Wolfgang Schmickler","raw_affiliation_strings":["Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany"],"raw_orcid":"https://orcid.org/0000-0003-4162-6010","affiliations":[{"raw_affiliation_string":"Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany","institution_ids":["https://openalex.org/I196349391"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5077026350"],"corresponding_institution_ids":["https://openalex.org/I196349391"],"apc_list":{"value":2500,"currency":"USD","value_usd":2500},"apc_paid":{"value":1999,"currency":"EUR","value_usd":2155},"fwci":0.9269,"has_fulltext":true,"cited_by_count":8,"citation_normalized_percentile":{"value":0.70369968,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":97},"biblio":{"volume":"10","issue":"20","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9970999956130981,"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":0.9970999956130981,"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/T10030","display_name":"Electrocatalysts for Energy Conversion","score":0.0007999999797903001,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.0005000000237487257,"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/density-functional-tight-binding","display_name":"density functional tight binding","score":0.8659999966621399},{"id":"https://openalex.org/keywords/electrochemical-interfaces","display_name":"electrochemical interfaces","score":0.6790000200271606},{"id":"https://openalex.org/keywords/metal-solution-interface","display_name":"metal-solution interface","score":0.8080000281333923},{"id":"https://openalex.org/keywords/electrostatic-potential","display_name":"electrostatic potential","score":0.921999990940094}],"concepts":[{"id":"https://openalex.org/C52859227","wikidata":"https://www.wikidata.org/wiki/Q7877","display_name":"Electrochemistry","level":3,"score":0.6889084577560425},{"id":"https://openalex.org/C125086356","wikidata":"https://www.wikidata.org/wiki/Q62525","display_name":"Electrochemical potential","level":4,"score":0.6884530782699585},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6463788747787476},{"id":"https://openalex.org/C68801617","wikidata":"https://www.wikidata.org/wiki/Q162908","display_name":"Electrolyte","level":3,"score":0.5749427676200867},{"id":"https://openalex.org/C18787249","wikidata":"https://www.wikidata.org/wiki/Q11025104","display_name":"Electrode potential","level":4,"score":0.5075610876083374},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.48967650532722473},{"id":"https://openalex.org/C58570533","wikidata":"https://www.wikidata.org/wiki/Q55451","display_name":"Electric potential","level":3,"score":0.4687243700027466},{"id":"https://openalex.org/C17525397","wikidata":"https://www.wikidata.org/wiki/Q176140","display_name":"Electrode","level":2,"score":0.44495972990989685},{"id":"https://openalex.org/C182063899","wikidata":"https://www.wikidata.org/wiki/Q902168","display_name":"Tight binding","level":3,"score":0.44222739338874817},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4192698895931244},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.41828519105911255},{"id":"https://openalex.org/C96345733","wikidata":"https://www.wikidata.org/wiki/Q368639","display_name":"Standard electrode potential","level":4,"score":0.4176662266254425},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3884202539920807},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.36046379804611206},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.34932658076286316},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.18762856721878052},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.14815762639045715},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.1462593376636505},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.10643219947814941},{"id":"https://openalex.org/C165801399","wikidata":"https://www.wikidata.org/wiki/Q25428","display_name":"Voltage","level":2,"score":0.07753071188926697}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1002/celc.202300230","doi":"https://doi.org/10.1002/celc.202300230","is_oa":true,"landing_page_url":"https://doi.org/10.1002/celc.202300230","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/celc.202300230","source":{"id":"https://openalex.org/S4210214564","display_name":"ChemElectroChem","issn_l":"2196-0216","issn":["2196-0216"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","norway-1","oarl","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ChemElectroChem","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:2c6db6fe675a4241b45cfc27b588dc87","doi":null,"is_oa":true,"landing_page_url":"https://doaj.org/article/2c6db6fe675a4241b45cfc27b588dc87","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ChemElectroChem, Vol 10, Iss 20, Pp n/a-n/a (2023)","raw_type":"article"},{"id":"pmh:oai:ri.conicet.gov.ar:11336/226244","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/11336/226244","pdf_url":null,"source":{"id":"https://openalex.org/S4306401400","display_name":"Conicet","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210104196","host_organization_name":"Centro Cient\u00edfico Tecnol\u00f3gico - Nordeste","host_organization_lineage":["https://openalex.org/I4210104196"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1002/celc.202300230","doi":"https://doi.org/10.1002/celc.202300230","is_oa":true,"landing_page_url":"https://doi.org/10.1002/celc.202300230","pdf_url":"https://onlinelibrary.wiley.com/doi/pdfdirect/10.1002/celc.202300230","source":{"id":"https://openalex.org/S4210214564","display_name":"ChemElectroChem","issn_l":"2196-0216","issn":["2196-0216"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","norway-1","oarl","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ChemElectroChem","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1110023947","display_name":null,"funder_award_id":"INST40/575\u20101","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G1366155583","display_name":null,"funder_award_id":"40/575-1","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G1578741624","display_name":null,"funder_award_id":"40/575\u20101 FUGG","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G328597760","display_name":null,"funder_award_id":"575-1 FUGG","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G402306430","display_name":null,"funder_award_id":"INST 40/575\u20101 FUGG","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G93016928","display_name":null,"funder_award_id":"FR2833/76\u20131","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4387051925.pdf","grobid_xml":"https://content.openalex.org/works/W4387051925.grobid-xml"},"referenced_works_count":33,"referenced_works":["https://openalex.org/W1976751046","https://openalex.org/W1986977956","https://openalex.org/W2033633272","https://openalex.org/W2035052591","https://openalex.org/W2036113194","https://openalex.org/W2049723054","https://openalex.org/W2054613133","https://openalex.org/W2082853624","https://openalex.org/W2089755364","https://openalex.org/W2092157292","https://openalex.org/W2096194695","https://openalex.org/W2135910670","https://openalex.org/W2140987523","https://openalex.org/W2314533540","https://openalex.org/W2327161550","https://openalex.org/W2330988604","https://openalex.org/W2550760289","https://openalex.org/W2732430797","https://openalex.org/W2763938808","https://openalex.org/W2802984534","https://openalex.org/W2888850915","https://openalex.org/W2963596279","https://openalex.org/W3006140276","https://openalex.org/W3013002235","https://openalex.org/W3039577300","https://openalex.org/W3084175117","https://openalex.org/W3104856329","https://openalex.org/W3131864942","https://openalex.org/W3133064411","https://openalex.org/W4250824547","https://openalex.org/W4313336531","https://openalex.org/W4315471474","https://openalex.org/W4378071063"],"related_works":["https://openalex.org/W7129002678","https://openalex.org/W4416569100","https://openalex.org/W4391638032","https://openalex.org/W1989401460","https://openalex.org/W7124743334","https://openalex.org/W4383504054","https://openalex.org/W2892294481","https://openalex.org/W1986977956","https://openalex.org/W7067942790","https://openalex.org/W2901859144"],"abstract_inverted_index":{"Abstract":[0],"In":[1,76],"modelling":[2],"electrochemical":[3,109,135],"interfaces":[4],"it":[5,92],"is":[6,23,37,61,88],"important":[7],"to":[8,100],"treat":[9],"electrode":[10],"and":[11,71,115],"electrolyte":[12],"at":[13],"the":[14,25,40,43,49,55,66,77,85,108,134,138],"same":[15],"level":[16],"of":[17,27,42,65,68],"theory.":[18],"Density":[19],"functional":[20,79],"theory,":[21],"which":[22],"usually":[24],"method":[26,84,131],"choice,":[28],"suffers":[29],"from":[30,54,94],"a":[31,130],"distinct":[32],"disadvantage:":[33],"The":[34,57,104],"inner":[35,59,110,139],"potential":[36,52,60,87,111],"calculated":[38],"as":[39,91,129],"average":[41],"total":[44],"electrostatic":[45,86],"potential.":[46,140],"This":[47],"includes":[48],"highly":[50],"localized":[51],"generated":[53],"nuclei.":[56],"resulting":[58,105],"far":[62],"too":[63],"high,":[64],"order":[67],"3.5":[69],"V,":[70],"not":[72],"relevant":[73],"for":[74,107,132],"electrochemistry.":[75],"density":[78],"based":[80],"tight":[81],"binding":[82],"(DFTB)":[83],"much":[89,113],"smoother,":[90],"stems":[93],"atomic":[95],"charge":[96],"fluctuations":[97],"with":[98,118],"respect":[99],"neutral":[101],"reference":[102],"atoms.":[103],"values":[106],"are":[112],"lower":[114],"compare":[116],"well":[117],"those":[119],"obtained":[120],"by":[121],"other,":[122],"elaborate":[123],"methods.":[124],"Thus":[125],"DFTB":[126],"recommends":[127],"itself":[128],"treating":[133],"interface":[136],"including":[137]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":3}],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2023-09-27T00:00:00"}