{"id":"https://openalex.org/W2051774489","doi":"https://doi.org/10.1021/jp808533y","title":"Depth-Dependent Dissociation of Nitric Acid at an Aqueous Surface: Car\u2212Parrinello Molecular Dynamics","display_name":"Depth-Dependent Dissociation of Nitric Acid at an Aqueous Surface: Car\u2212Parrinello Molecular Dynamics","publication_year":2009,"publication_date":"2009-01-27","ids":{"openalex":"https://openalex.org/W2051774489","doi":"https://doi.org/10.1021/jp808533y","mag":"2051774489","pmid":"https://pubmed.ncbi.nlm.nih.gov/19173580"},"language":"en","primary_location":{"id":"doi:10.1021/jp808533y","doi":"https://doi.org/10.1021/jp808533y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp808533y","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"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":"The Journal of Physical Chemistry A","raw_type":"journal-article"},"volume":null,"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/A5054297702","display_name":"Shuzhi Wang","orcid":"https://orcid.org/0000-0002-0472-0430","observed_orcids":["https://orcid.org/0000-0002-0472-0430"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I188538660","display_name":"University of Colorado Boulder","ror":"https://ror.org/02ttsq026","country_code":"US","type":"education","lineage":["https://openalex.org/I188538660"]},{"id":"https://openalex.org/I29607241","display_name":"\u00c9cole Normale Sup\u00e9rieure - PSL","ror":"https://ror.org/05a0dhs15","country_code":"FR","type":"other","lineage":["https://openalex.org/I2746051580","https://openalex.org/I29607241"]},{"id":"https://openalex.org/I4210139531","display_name":"Processus d'Activation S\u00e9lective par Transfert d'\u00c9nergie Uni-\u00e9lectronique ou Radiatif","ror":"https://ror.org/033t7vz72","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I2746051580","https://openalex.org/I29607241","https://openalex.org/I39804081","https://openalex.org/I4210128300","https://openalex.org/I4210139531","https://openalex.org/I4405257589"]}],"countries":["FR","US"],"is_corresponding":false,"raw_author_name":"Shuzhi Wang","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309-0215, USA, Ecole Normale Sup\u00e9rieure, Chemistry Department, 24 rue Lhomond 75005 Paris, France, and CNRS UMR Pasteur"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309-0215, USA, Ecole Normale Sup\u00e9rieure, Chemistry Department, 24 rue Lhomond 75005 Paris, France, and CNRS UMR Pasteur","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I188538660","https://openalex.org/I29607241","https://openalex.org/I4210139531"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5107839011","display_name":"Roberto Bianco","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I188538660","display_name":"University of Colorado Boulder","ror":"https://ror.org/02ttsq026","country_code":"US","type":"education","lineage":["https://openalex.org/I188538660"]},{"id":"https://openalex.org/I29607241","display_name":"\u00c9cole Normale Sup\u00e9rieure - PSL","ror":"https://ror.org/05a0dhs15","country_code":"FR","type":"other","lineage":["https://openalex.org/I2746051580","https://openalex.org/I29607241"]},{"id":"https://openalex.org/I4210139531","display_name":"Processus d'Activation S\u00e9lective par Transfert d'\u00c9nergie Uni-\u00e9lectronique ou Radiatif","ror":"https://ror.org/033t7vz72","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I2746051580","https://openalex.org/I29607241","https://openalex.org/I39804081","https://openalex.org/I4210128300","https://openalex.org/I4210139531","https://openalex.org/I4405257589"]}],"countries":["FR","US"],"is_corresponding":true,"raw_author_name":"Roberto Bianco","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309-0215, USA, Ecole Normale Sup\u00e9rieure, Chemistry Department, 24 rue Lhomond 75005 Paris, France, and CNRS UMR Pasteur"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309-0215, USA, Ecole Normale Sup\u00e9rieure, Chemistry Department, 24 rue Lhomond 75005 Paris, France, and CNRS UMR Pasteur","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I188538660","https://openalex.org/I29607241","https://openalex.org/I4210139531"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5000113075","display_name":"James T. Hynes","orcid":"https://orcid.org/0000-0003-2683-0304","observed_orcids":["https://orcid.org/0000-0003-2683-0304"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I188538660","display_name":"University of Colorado Boulder","ror":"https://ror.org/02ttsq026","country_code":"US","type":"education","lineage":["https://openalex.org/I188538660"]},{"id":"https://openalex.org/I29607241","display_name":"\u00c9cole Normale Sup\u00e9rieure - PSL","ror":"https://ror.org/05a0dhs15","country_code":"FR","type":"other","lineage":["https://openalex.org/I2746051580","https://openalex.org/I29607241"]},{"id":"https://openalex.org/I4210139531","display_name":"Processus d'Activation S\u00e9lective par Transfert d'\u00c9nergie Uni-\u00e9lectronique ou Radiatif","ror":"https://ror.org/033t7vz72","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I2746051580","https://openalex.org/I29607241","https://openalex.org/I39804081","https://openalex.org/I4210128300","https://openalex.org/I4210139531","https://openalex.org/I4405257589"]}],"countries":["FR","US"],"is_corresponding":true,"raw_author_name":"James T. Hynes","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309-0215, USA, Ecole Normale Sup\u00e9rieure, Chemistry Department, 24 rue Lhomond 75005 Paris, France, and CNRS UMR Pasteur"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309-0215, USA, Ecole Normale Sup\u00e9rieure, Chemistry Department, 24 rue Lhomond 75005 Paris, France, and CNRS UMR Pasteur","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I188538660","https://openalex.org/I29607241","https://openalex.org/I4210139531"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5000113075","https://openalex.org/A5107839011"],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I188538660","https://openalex.org/I29607241","https://openalex.org/I4210139531"],"apc_list":null,"apc_paid":null,"fwci":4.2725,"has_fulltext":false,"cited_by_count":57,"citation_normalized_percentile":{"value":0.95154156,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"113","issue":"7","first_page":"1295","last_page":"1307"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9663000106811523,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9663000106811523,"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":0.013000000268220901,"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"}},{"id":"https://openalex.org/T14488","display_name":"Chemical and Physical Studies","score":0.0038999998942017555,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/nitric-acid","display_name":"nitric acid","score":0.9419999718666077},{"id":"https://openalex.org/keywords/acid-dissociation","display_name":"acid dissociation","score":0.9729999899864197},{"id":"https://openalex.org/keywords/aqueous-surfaces","display_name":"aqueous surfaces","score":0.7929999828338623},{"id":"https://openalex.org/keywords/proton-transfer","display_name":"proton transfer","score":0.6970000267028809},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.8840000033378601},{"id":"https://openalex.org/keywords/contact-ion-pairs","display_name":"contact ion pairs","score":0.6230000257492065},{"id":"https://openalex.org/keywords/zundel-cation","display_name":"Zundel cation","score":0.9950000047683716},{"id":"https://openalex.org/keywords/water-coordination-number","display_name":"water coordination number","score":0.8550000190734863},{"id":"https://openalex.org/keywords/adsorption","display_name":"adsorption","score":0.6000000238418579}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.9039744734764099},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.8629496097564697},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6972311735153198},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.6649343371391296},{"id":"https://openalex.org/C2778504605","wikidata":"https://www.wikidata.org/wiki/Q83320","display_name":"Nitric acid","level":2,"score":0.5800158977508545},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.561479926109314},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.522098183631897},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.4559992849826813},{"id":"https://openalex.org/C54516573","wikidata":"https://www.wikidata.org/wiki/Q2294","display_name":"Proton","level":2,"score":0.4522056579589844},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.44487306475639343},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.4257259964942932},{"id":"https://openalex.org/C2779892579","wikidata":"https://www.wikidata.org/wiki/Q912138","display_name":"Acceptor","level":2,"score":0.4202670454978943},{"id":"https://openalex.org/C75473681","wikidata":"https://www.wikidata.org/wiki/Q188651","display_name":"Photochemistry","level":1,"score":0.39007869362831116},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.30982255935668945},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.24900007247924805},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.24621957540512085},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08087784051895142},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/jp808533y","doi":"https://doi.org/10.1021/jp808533y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp808533y","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"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":"The Journal of Physical Chemistry A","raw_type":"journal-article"},{"id":"pmid:19173580","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19173580","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 physical chemistry. A","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":104,"referenced_works":["https://openalex.org/W16489736","https://openalex.org/W285749399","https://openalex.org/W1132336792","https://openalex.org/W1529979879","https://openalex.org/W1564280081","https://openalex.org/W1576668315","https://openalex.org/W1595810643","https://openalex.org/W1693723719","https://openalex.org/W1952727214","https://openalex.org/W1965636996","https://openalex.org/W1969821786","https://openalex.org/W1972445349","https://openalex.org/W1972872678","https://openalex.org/W1973565199","https://openalex.org/W1975834451","https://openalex.org/W1976111584","https://openalex.org/W1978242397","https://openalex.org/W1983575807","https://openalex.org/W1984007963","https://openalex.org/W1984614201","https://openalex.org/W1984753225","https://openalex.org/W1987677470","https://openalex.org/W1990208157","https://openalex.org/W1993185030","https://openalex.org/W1996759957","https://openalex.org/W1998582780","https://openalex.org/W1998972420","https://openalex.org/W2000567133","https://openalex.org/W2001690404","https://openalex.org/W2002669997","https://openalex.org/W2008610141","https://openalex.org/W2009548407","https://openalex.org/W2011229598","https://openalex.org/W2013154170","https://openalex.org/W2013416944","https://openalex.org/W2013570914","https://openalex.org/W2014180960","https://openalex.org/W2015078081","https://openalex.org/W2016584020","https://openalex.org/W2019321155","https://openalex.org/W2021034885","https://openalex.org/W2023271753","https://openalex.org/W2026231530","https://openalex.org/W2027373314","https://openalex.org/W2029042254","https://openalex.org/W2029105573","https://openalex.org/W2029550043","https://openalex.org/W2030266196","https://openalex.org/W2035971133","https://openalex.org/W2039626632","https://openalex.org/W2043341072","https://openalex.org/W2054126013","https://openalex.org/W2056116182","https://openalex.org/W2058957311","https://openalex.org/W2060985655","https://openalex.org/W2064932773","https://openalex.org/W2065377007","https://openalex.org/W2066114578","https://openalex.org/W2068426141","https://openalex.org/W2068589916","https://openalex.org/W2070218050","https://openalex.org/W2076290241","https://openalex.org/W2079322542","https://openalex.org/W2080242714","https://openalex.org/W2083489417","https://openalex.org/W2083835376","https://openalex.org/W2084624211","https://openalex.org/W2085588820","https://openalex.org/W2085852290","https://openalex.org/W2086957099","https://openalex.org/W2087189260","https://openalex.org/W2087266255","https://openalex.org/W2087585288","https://openalex.org/W2088941164","https://openalex.org/W2091339637","https://openalex.org/W2091842006","https://openalex.org/W2092050324","https://openalex.org/W2093808168","https://openalex.org/W2094844640","https://openalex.org/W2100024360","https://openalex.org/W2116223045","https://openalex.org/W2118432720","https://openalex.org/W2127400370","https://openalex.org/W2127883090","https://openalex.org/W2129935796","https://openalex.org/W2129994356","https://openalex.org/W2139346535","https://openalex.org/W2152414522","https://openalex.org/W2159139672","https://openalex.org/W2165372810","https://openalex.org/W2166525606","https://openalex.org/W2230728100","https://openalex.org/W2316319537","https://openalex.org/W2316373089","https://openalex.org/W2325874366","https://openalex.org/W2327228009","https://openalex.org/W2396733410","https://openalex.org/W2470871171","https://openalex.org/W2748806820","https://openalex.org/W2952693643","https://openalex.org/W3098986078","https://openalex.org/W3106363431","https://openalex.org/W4234173503","https://openalex.org/W4255001683"],"related_works":["https://openalex.org/W2029641079","https://openalex.org/W2027531186","https://openalex.org/W2048594405","https://openalex.org/W2013154170","https://openalex.org/W1970279781","https://openalex.org/W2065423888","https://openalex.org/W3115735128","https://openalex.org/W2138977996","https://openalex.org/W2062559071","https://openalex.org/W1983575807"],"abstract_inverted_index":{"The":[0,67,144],"acid":[1,6,68,104],"dissociation":[2,69,105,120],"of":[3,36,77,88,93,124],"a":[4,14,48,51,55,133],"nitric":[5],"HNO(3)":[7,24,103],"molecule":[8,53],"located":[9],"at":[10,60],"various":[11,61],"depths":[12,62],"in":[13,75,164,168],"water":[15,52],"slab":[16],"is":[17,25,32,154],"investigated":[18],"via":[19],"Car-Parrinello":[20],"molecular":[21,29],"dynamics":[22],"simulations.":[23],"found":[26,155],"to":[27,43,50,110,135,156,160],"remain":[28],"when":[30,58],"it":[31],"adsorbed":[33],"on":[34],"top":[35],"the":[37,64,78,86,89,102,112,119,122,125,141,150,161],"surface":[38],"with":[39],"two":[40],"hydrogen-bonds,":[41],"and":[42,73,85,108,132],"dissociate--although":[44],"not":[45],"always--by":[46],"transferring":[47],"proton":[49,79,126],"within":[54,63],"few":[56],"picoseconds":[57],"embedded":[59],"aqueous":[65],"layer.":[66],"events":[70],"are":[71,106],"analyzed":[72],"discussed":[74],"terms":[76],"donor-acceptor":[80,127],"O-O":[81,128],"hydrogen":[82,129],"bonding":[83,130],"distance":[84,131],"configurations":[87],"nearest-neighbor":[90],"solvent":[91,116],"waters":[92],"an":[94],"HNO(3).H(2)O":[95],"pair.":[96],"Four":[97],"key":[98],"structural":[99],"features":[100],"for":[101,118,140],"identified":[107],"employed":[109],"analyze":[111],"trajectory":[113],"results.":[114],"Key":[115],"motions":[117],"include":[121],"decrease":[123],"4":[134],"3":[136],"coordination":[137],"number":[138],"change":[139],"proton-accepting":[142],"water.":[143],"Eigen":[145],"cation":[146,152],"(H(3)O(+)),":[147],"rather":[148],"than":[149],"Zundel":[151],"(H(5)O(2)(+)),":[153],"be":[157],"predominant":[158],"next":[159],"NO(3)(-)":[162],"ion":[163,166],"contact":[165],"pairs":[167],"all":[169],"cases.":[170]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2016,"cited_by_count":4},{"year":2014,"cited_by_count":6},{"year":2013,"cited_by_count":6},{"year":2012,"cited_by_count":8}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2016-06-24T00:00:00"}
