{"id":"https://openalex.org/W2182145170","doi":null,"title":"Surface Studies with Combined Free Energy Functionals of Electronic and Liquid Densities","display_name":"Surface Studies with Combined Free Energy Functionals of Electronic and Liquid Densities","publication_year":2012,"publication_date":"2012-02-27","ids":{"openalex":"https://openalex.org/W2182145170","mag":"2182145170"},"language":"en","primary_location":{"id":"mag:2182145170","doi":null,"is_oa":false,"landing_page_url":"http://absimage.aps.org/image/MAR12/MWS_MAR12-2011-003606.pdf","pdf_url":null,"source":{"id":"https://openalex.org/S2764664775","display_name":"Bulletin of the American Physical Society","issn_l":"0003-0503","issn":["0003-0503"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310311721","host_organization_name":"Cambridge University Press","host_organization_lineage":["https://openalex.org/P4310311721","https://openalex.org/P4310311702"],"host_organization_lineage_names":["Cambridge University Press","University of Cambridge"],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":"Bulletin of the American Physical Society","raw_type":null},"volume":null,"type":"article","is_traditional":true,"indexed_in":[],"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/A5048615045","display_name":"Kendra Letchworth Weaver","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I205783295","display_name":"Cornell University","ror":"https://ror.org/05bnh6r87","country_code":"US","type":"education","lineage":["https://openalex.org/I205783295"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kendra Letchworth Weaver","raw_affiliation_strings":["cornell University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"cornell University","institution_ids":["https://openalex.org/I205783295"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049722503","display_name":"Ravishankar Sundararaman","orcid":"https://orcid.org/0000-0002-0625-4592","observed_orcids":["https://orcid.org/0000-0002-0625-4592"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ravishankar Sundararaman","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0002-0625-4592","affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5056603025","display_name":"Tom 'as Arias","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Tom 'as Arias","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.15804946,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"2012","issue":null,"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":0.975600004196167,"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":0.975600004196167,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.0071000000461936,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.0044999998062849045,"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/solid-liquid-interface","display_name":"solid-liquid interface","score":0.8029999732971191},{"id":"https://openalex.org/keywords/oxide-surfaces","display_name":"oxide surfaces","score":0.609000027179718},{"id":"https://openalex.org/keywords/water-solvation","display_name":"water solvation","score":0.5479999780654907},{"id":"https://openalex.org/keywords/transition-metal-electrodes","display_name":"transition metal electrodes","score":0.824999988079071},{"id":"https://openalex.org/keywords/aqueous-electrolytes","display_name":"aqueous electrolyte solutions","score":0.9279999732971191},{"id":"https://openalex.org/keywords/electrode-stability","display_name":"electrode stability","score":0.4830000102519989},{"id":"https://openalex.org/keywords/electrocatalysis","display_name":"electrocatalysis","score":0.6759999990463257}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.6644027233123779},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6384738683700562},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.6092215776443481},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5949928164482117},{"id":"https://openalex.org/C68801617","wikidata":"https://www.wikidata.org/wiki/Q162908","display_name":"Electrolyte","level":3,"score":0.5395961999893188},{"id":"https://openalex.org/C85906118","wikidata":"https://www.wikidata.org/wiki/Q186693","display_name":"Phase diagram","level":3,"score":0.5251507759094238},{"id":"https://openalex.org/C29705727","wikidata":"https://www.wikidata.org/wiki/Q294562","display_name":"Polar","level":2,"score":0.445137083530426},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.4271722137928009},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.3508986830711365},{"id":"https://openalex.org/C17525397","wikidata":"https://www.wikidata.org/wiki/Q176140","display_name":"Electrode","level":2,"score":0.3503996729850769},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.3422580361366272},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.33166003227233887},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.2887915372848511},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.2774783670902252},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.22628149390220642},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.22441160678863525},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.1943381130695343},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.19427147507667542},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.08503541350364685}],"mesh":[],"locations_count":1,"locations":[{"id":"mag:2182145170","doi":null,"is_oa":false,"landing_page_url":"http://absimage.aps.org/image/MAR12/MWS_MAR12-2011-003606.pdf","pdf_url":null,"source":{"id":"https://openalex.org/S2764664775","display_name":"Bulletin of the American Physical Society","issn_l":"0003-0503","issn":["0003-0503"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310311721","host_organization_name":"Cambridge University Press","host_organization_lineage":["https://openalex.org/P4310311721","https://openalex.org/P4310311702"],"host_organization_lineage_names":["Cambridge University Press","University of Cambridge"],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":"Bulletin of the American Physical Society","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":1,"referenced_works":["https://openalex.org/W6572727"],"related_works":["https://openalex.org/W7067942790","https://openalex.org/W2184993151","https://openalex.org/W2507708576","https://openalex.org/W1989401460","https://openalex.org/W2760984732","https://openalex.org/W307137901","https://openalex.org/W4400045624","https://openalex.org/W2905836823","https://openalex.org/W7097182959","https://openalex.org/W2001403220"],"abstract_inverted_index":{"by":[0],"the":[1,4,9,57,61,65,97,118,123,132,144,150,172,184,189,193],"interaction":[2],"between":[3,11,131],"two":[5],"systems,":[6],"particularly":[7],"at":[8,176],"interface":[10,146],"a":[12,16,21,29,39,52,106,127,177],"polar":[13,17],"surface":[14,181],"and":[15,25,77,89,104,114,126,134,162,182,209],"liquid.":[18],"We":[19,169],"present":[20],"study":[22,149],"of":[23,60,68,122,143,153,174,186,192,207],"oxide":[24],"metallic":[26],"surfaces":[27],"in":[28,157,212],"liquid":[30,87,107,124,135],"environment":[31,161],"with":[32,51,83,166],"Joint":[33],"Density":[34],"Functional":[35],"Theory":[36],"(JDFT)":[37],"[1],":[38],"computationally":[40],"ecient":[41],"alternative":[42],"to":[43,80],"molecular":[44],"dynamics":[45],"simulations":[46],"which":[47,110,202],"replaces":[48],"thermal":[49],"sampling":[50],"single":[53],"variational":[54],"principle":[55],"for":[56,74,86],"free":[58],"energy":[59],"full":[62],"system.":[63,194],"Within":[64],"rigorous":[66],"framework":[67],"JDFT,":[69],"we":[70,148,198],"introduce":[71],"classical":[72],"density-functionals":[73],"ionic":[75],"species":[76],"describe":[78],"how":[79],"couple":[81],"them":[82],"existing":[84],"functionals":[85],"water":[88,108,175],"traditional":[90],"electronic":[91,133,190],"density-functionals.":[92],"Calculations":[93],"were":[94],"performed":[95],"within":[96],"open":[98],"source":[99],"software":[100],"package":[101],"JDFTx":[102],"[2]":[103],"employ":[105],"functional,":[109],"captures":[111],"bulk":[112],"properties":[113,191],"microscopic":[115],"structure":[116,173],"over":[117],"entire":[119],"phase":[120],"diagram":[121],"[3],":[125],"density-only":[128],"coupling":[129],"functional":[130],"systems":[136],"[4].":[137],"With":[138],"this":[139],"microscopically":[140],"accurate":[141],"description":[142],"liquid-solid":[145],"structure,":[147],"voltage-dependent":[151],"behavior":[152],"transition":[154],"metal":[155],"electrodes":[156],"an":[158],"aqueous":[159],"electrolyte":[160],"show":[163],"qualitative":[164],"agreement":[165],"experiment":[167],"[5].":[168],"additionally":[170],"predict":[171],"rutile":[178],"TiO2":[179],"(001)":[180],"investigate":[183],"eects":[185],"solvation":[187],"on":[188],"In":[195],"each":[196],"case,":[197],"gain":[199],"physical":[200],"insight":[201],"could":[203],"direct":[204],"future":[205],"studies":[206],"catalysis":[208],"electrode":[210],"stability":[211],"electrochemical":[213],"systems.":[214]},"counts_by_year":[],"updated_date":"2025-10-10T17:16:08.811792","created_date":"2016-06-24T00:00:00"}
