{"id":"https://openalex.org/W4389977237","doi":"https://doi.org/10.1063/5.0176308","title":"An implicit electrolyte model for plane wave density functional theory exhibiting nonlinear response and a nonlocal cavity definition","display_name":"An implicit electrolyte model for plane wave density functional theory exhibiting nonlinear response and a nonlocal cavity definition","publication_year":2023,"publication_date":"2023-12-19","ids":{"openalex":"https://openalex.org/W4389977237","doi":"https://doi.org/10.1063/5.0176308","pmid":"https://pubmed.ncbi.nlm.nih.gov/38112507"},"language":"en","primary_location":{"id":"doi:10.1063/5.0176308","doi":"https://doi.org/10.1063/5.0176308","is_oa":false,"landing_page_url":"https://doi.org/10.1063/5.0176308","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://repository.lsu.edu/chem_engineering_pubs/457","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5102581322","display_name":"S. M. Rezwanul Islam","orcid":"https://orcid.org/0009-0006-5588-7149","observed_orcids":["https://orcid.org/0009-0006-5588-7149"]},"institutions":[{"id":"https://openalex.org/I121820613","display_name":"Louisiana State University","ror":"https://ror.org/05ect4e57","country_code":"US","type":"education","lineage":["https://openalex.org/I121820613"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"S. M. Rezwanul Islam","raw_affiliation_strings":["Department of Chemical Engineering, Louisiana State University 1 , Baton Rouge, Louisiana 70803, USA"],"raw_orcid":"https://orcid.org/0009-0006-5588-7149","affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Louisiana State University 1 , Baton Rouge, Louisiana 70803, USA","institution_ids":["https://openalex.org/I121820613"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033012669","display_name":"Foroogh Khezeli","orcid":"https://orcid.org/0000-0001-5171-1505","observed_orcids":["https://orcid.org/0000-0001-5171-1505"]},"institutions":[{"id":"https://openalex.org/I121820613","display_name":"Louisiana State University","ror":"https://ror.org/05ect4e57","country_code":"US","type":"education","lineage":["https://openalex.org/I121820613"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Foroogh Khezeli","raw_affiliation_strings":["Department of Chemical Engineering, Louisiana State University 1 , Baton Rouge, Louisiana 70803, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Louisiana State University 1 , Baton Rouge, Louisiana 70803, USA","institution_ids":["https://openalex.org/I121820613"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053857258","display_name":"Stefan Ringe","orcid":"https://orcid.org/0000-0002-7804-1406","observed_orcids":["https://orcid.org/0000-0002-7804-1406"]},"institutions":[{"id":"https://openalex.org/I197347611","display_name":"Korea University","ror":"https://ror.org/047dqcg40","country_code":"KR","type":"education","lineage":["https://openalex.org/I197347611"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Stefan Ringe","raw_affiliation_strings":["Department of Chemistry, Korea University 2 , Seoul 02841, Republic of Korea"],"raw_orcid":"https://orcid.org/0000-0002-7804-1406","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Korea University 2 , Seoul 02841, Republic of Korea","institution_ids":["https://openalex.org/I197347611"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5074865399","display_name":"Craig P. Plaisance","orcid":"https://orcid.org/0000-0002-8490-6277","observed_orcids":["https://orcid.org/0000-0002-8490-6277"]},"institutions":[{"id":"https://openalex.org/I121820613","display_name":"Louisiana State University","ror":"https://ror.org/05ect4e57","country_code":"US","type":"education","lineage":["https://openalex.org/I121820613"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Craig Plaisance","raw_affiliation_strings":["Department of Chemical Engineering, Louisiana State University 1 , Baton Rouge, Louisiana 70803, USA"],"raw_orcid":"https://orcid.org/0000-0002-8490-6277","affiliations":[{"raw_affiliation_string":"Department of Chemical Engineering, Louisiana State University 1 , Baton Rouge, Louisiana 70803, USA","institution_ids":["https://openalex.org/I121820613"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":17.3121,"has_fulltext":false,"cited_by_count":149,"citation_normalized_percentile":{"value":0.99804475,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"159","issue":"23","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":0.9976000189781189,"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":0.9976000189781189,"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":0.0006000000284984708,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.00039999998989515007,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/plane-wave-density-functional-theory","display_name":"plane-wave density functional theory","score":0.8519999980926514},{"id":"https://openalex.org/keywords/nonlinear-dielectric-response","display_name":"nonlinear dielectric response","score":0.9539999961853027},{"id":"https://openalex.org/keywords/vasp","display_name":"VASP","score":0.628000020980835},{"id":"https://openalex.org/keywords/differential-capacitance","display_name":"differential capacitance","score":0.925000011920929},{"id":"https://openalex.org/keywords/metal-electrolyte-interface","display_name":"metal-electrolyte interface","score":0.8309999704360962},{"id":"https://openalex.org/keywords/standard-hydrogen-electrode","display_name":"standard hydrogen electrode","score":0.7549999952316284}],"concepts":[{"id":"https://openalex.org/C68801617","wikidata":"https://www.wikidata.org/wiki/Q162908","display_name":"Electrolyte","level":3,"score":0.6787531971931458},{"id":"https://openalex.org/C158622935","wikidata":"https://www.wikidata.org/wiki/Q660848","display_name":"Nonlinear system","level":2,"score":0.6766432523727417},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.43645456433296204},{"id":"https://openalex.org/C17825722","wikidata":"https://www.wikidata.org/wiki/Q17285","display_name":"Plane (geometry)","level":2,"score":0.4361031949520111},{"id":"https://openalex.org/C40308292","wikidata":"https://www.wikidata.org/wiki/Q122518","display_name":"Plane wave","level":2,"score":0.4118787944316864},{"id":"https://openalex.org/C57879066","wikidata":"https://www.wikidata.org/wiki/Q41217","display_name":"Mechanics","level":1,"score":0.3700164258480072},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.32846149802207947},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3221225142478943},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.15247756242752075},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.12943407893180847},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.08885478973388672},{"id":"https://openalex.org/C17525397","wikidata":"https://www.wikidata.org/wiki/Q176140","display_name":"Electrode","level":2,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1063/5.0176308","doi":"https://doi.org/10.1063/5.0176308","is_oa":false,"landing_page_url":"https://doi.org/10.1063/5.0176308","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},{"id":"pmid:38112507","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38112507","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,"listed_in":[],"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":"The Journal of chemical physics","raw_type":"Journal Article"},{"id":"pmh:oai:repository.lsu.edu:chem_engineering_pubs-1458","doi":null,"is_oa":true,"landing_page_url":"https://repository.lsu.edu/chem_engineering_pubs/457","pdf_url":null,"source":{"id":"https://openalex.org/S4210169993","display_name":"Civil War Book Review","issn_l":"1528-6592","issn":["1528-6592"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/P4310315936","host_organization_name":"Louisiana State University","host_organization_lineage":["https://openalex.org/P4310315936"],"host_organization_lineage_names":["Louisiana State University"],"type":"journal"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Faculty Publications","raw_type":"text"}],"best_oa_location":{"id":"pmh:oai:repository.lsu.edu:chem_engineering_pubs-1458","doi":null,"is_oa":true,"landing_page_url":"https://repository.lsu.edu/chem_engineering_pubs/457","pdf_url":null,"source":{"id":"https://openalex.org/S4210169993","display_name":"Civil War Book Review","issn_l":"1528-6592","issn":["1528-6592"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/P4310315936","host_organization_name":"Louisiana State University","host_organization_lineage":["https://openalex.org/P4310315936"],"host_organization_lineage_names":["Louisiana State University"],"type":"journal"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Faculty Publications","raw_type":"text"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"score":0.6700000166893005,"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6"}],"study_designs":[],"awards":[{"id":"https://openalex.org/G7647412328","display_name":null,"funder_award_id":"LEQSF(2019-22)-RD-A-14","funder_id":"https://openalex.org/F4320309392","funder_display_name":"Louisiana Board of Regents"}],"funders":[{"id":"https://openalex.org/F4320309392","display_name":"Louisiana Board of Regents","ror":"https://ror.org/00jv89z46"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":45,"referenced_works":["https://openalex.org/W1970127494","https://openalex.org/W1979544533","https://openalex.org/W1996470084","https://openalex.org/W2006762137","https://openalex.org/W2021117606","https://openalex.org/W2021747225","https://openalex.org/W2022112942","https://openalex.org/W2044335202","https://openalex.org/W2054308726","https://openalex.org/W2079679729","https://openalex.org/W2087585288","https://openalex.org/W2105554217","https://openalex.org/W2115234257","https://openalex.org/W2126383912","https://openalex.org/W2135974653","https://openalex.org/W2167035995","https://openalex.org/W2317037952","https://openalex.org/W2469474697","https://openalex.org/W2522135447","https://openalex.org/W2581493313","https://openalex.org/W2593402171","https://openalex.org/W2746891248","https://openalex.org/W2785235930","https://openalex.org/W2808344366","https://openalex.org/W2887595360","https://openalex.org/W2897372377","https://openalex.org/W2903345778","https://openalex.org/W2912862733","https://openalex.org/W2953798946","https://openalex.org/W2981578248","https://openalex.org/W3000007926","https://openalex.org/W3019287016","https://openalex.org/W3091919773","https://openalex.org/W3188838036","https://openalex.org/W4200184261","https://openalex.org/W4206133505","https://openalex.org/W4206702285","https://openalex.org/W4220652136","https://openalex.org/W4229038374","https://openalex.org/W4254030651","https://openalex.org/W4283717518","https://openalex.org/W4296366695","https://openalex.org/W4318263218","https://openalex.org/W4323657872","https://openalex.org/W4372335604"],"related_works":["https://openalex.org/W4383993419","https://openalex.org/W7111335825","https://openalex.org/W2785235930","https://openalex.org/W2240055061","https://openalex.org/W2736905034","https://openalex.org/W2981578248","https://openalex.org/W7134814000","https://openalex.org/W2918631383","https://openalex.org/W2415732808","https://openalex.org/W2021117606"],"abstract_inverted_index":{"We":[0],"have":[1],"developed":[2],"and":[3,21,52,136],"implemented":[4],"an":[5,90],"implicit":[6],"electrolyte":[7,99],"model":[8,73,116],"in":[9],"the":[10,31,34,45,63,78,86,98,130,137,143,152,165],"Vienna":[11],"Ab":[12],"initio":[13],"Simulation":[14],"Package":[15],"(VASP)":[16],"that":[17],"includes":[18],"nonlinear":[19,70],"dielectric":[20],"ionic":[22],"responses":[23,39],"as":[24,26,127,129],"well":[25,128],"a":[27,108,119],"nonlocal":[28,72],"definition":[29],"of":[30,89,97,102,122,134,142,148,168],"cavities":[32],"defining":[33],"spatial":[35],"regions":[36,101],"where":[37],"these":[38],"can":[40],"occur.":[41],"The":[42,69,115],"implementation":[43],"into":[44,100],"existing":[46],"VASPsol":[47],"code":[48],"is":[49,74],"numerically":[50],"efficient":[51],"exhibits":[53],"robust":[54],"convergence,":[55],"requiring":[56],"computational":[57],"effort":[58],"only":[59],"slightly":[60],"higher":[61],"than":[62],"original":[64],"linear":[65],"polarizable":[66],"continuum":[67],"model.":[68],"+":[71],"able":[75],"to":[76,106,155],"reproduce":[77],"characteristic":[79],"\"double":[80],"hump\"":[81],"shape":[82],"observed":[83],"experimentally":[84],"for":[85,171],"differential":[87],"capacitance":[88],"electrified":[91],"metal":[92],"interface":[93],"while":[94],"preventing":[95],"\"leakage\"":[96],"space":[103],"too":[104],"small":[105],"contain":[107],"single":[109],"water":[110,135],"molecule":[111],"or":[112],"solvated":[113],"ion.":[114],"also":[117],"gives":[118],"reasonable":[120],"prediction":[121],"molecular":[123],"solvation":[124],"free":[125,132],"energies":[126],"self-ionization":[131],"energy":[133],"absolute":[138],"electron":[139],"chemical":[140],"potential":[141,158],"standard":[144],"hydrogen":[145],"electrode.":[146],"All":[147],"this,":[149],"combined":[150],"with":[151],"additional":[153],"ability":[154],"run":[156],"constant":[157],"density":[159],"functional":[160],"theory":[161],"calculations,":[162],"should":[163],"enable":[164],"routine":[166],"computation":[167],"activation":[169],"barriers":[170],"electrocatalytic":[172],"processes.":[173]},"counts_by_year":[{"year":2026,"cited_by_count":76},{"year":2025,"cited_by_count":51},{"year":2024,"cited_by_count":21},{"year":2023,"cited_by_count":1}],"updated_date":"2026-10-29T09:56:32.521200","created_date":"2023-12-20T00:00:00"}
