{"id":"https://openalex.org/W2094658317","doi":"https://doi.org/10.1021/jp9525752","title":"Theoretical Study of H+Translocation along a Model Proton Wire","display_name":"Theoretical Study of H+Translocation along a Model Proton Wire","publication_year":1996,"publication_date":"1996-01-01","ids":{"openalex":"https://openalex.org/W2094658317","doi":"https://doi.org/10.1021/jp9525752","mag":"2094658317"},"language":"en","primary_location":{"id":"doi:10.1021/jp9525752","doi":"https://doi.org/10.1021/jp9525752","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp9525752","pdf_url":null,"source":{"id":"https://openalex.org/S24459064","display_name":"The Journal of Physical Chemistry","issn_l":"0022-3654","issn":["0022-3654","1541-5740"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"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","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"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/A5076945305","display_name":"R\u00e9gis Pom\u00e8s","orcid":"https://orcid.org/0000-0003-3068-9833","observed_orcids":["https://orcid.org/0000-0003-3068-9833"]},"institutions":[{"id":"https://openalex.org/I70931966","display_name":"Universit\u00e9 de Montr\u00e9al","ror":"https://ror.org/0161xgx34","country_code":"CA","type":"education","lineage":["https://openalex.org/I70931966"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"R\u00e9gis Pom\u00e8s","raw_affiliation_strings":["Groupe de Recherche en Transport Membranaire (GRTM), Departments of Physics and Chemistry, Universit\u00e9 de Montr\u00e9al, Case Postale 6128, Succ. Centre-Ville, Montr\u00e9al, Qu\u00e9bec, Canada H3C 3J7"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Groupe de Recherche en Transport Membranaire (GRTM), Departments of Physics and Chemistry, Universit\u00e9 de Montr\u00e9al, Case Postale 6128, Succ. Centre-Ville, Montr\u00e9al, Qu\u00e9bec, Canada H3C 3J7","institution_ids":["https://openalex.org/I70931966"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5102778212","display_name":"Beno\u0131\u0302t Roux","orcid":"https://orcid.org/0000-0002-5254-2712","observed_orcids":["https://orcid.org/0000-0002-5254-2712"]},"institutions":[{"id":"https://openalex.org/I70931966","display_name":"Universit\u00e9 de Montr\u00e9al","ror":"https://ror.org/0161xgx34","country_code":"CA","type":"education","lineage":["https://openalex.org/I70931966"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Beno\u00eet Roux","raw_affiliation_strings":["Groupe de Recherche en Transport Membranaire (GRTM), Departments of Physics and Chemistry, Universit\u00e9 de Montr\u00e9al, Case Postale 6128, Succ. Centre-Ville, Montr\u00e9al, Qu\u00e9bec, Canada H3C 3J7"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Groupe de Recherche en Transport Membranaire (GRTM), Departments of Physics and Chemistry, Universit\u00e9 de Montr\u00e9al, Case Postale 6128, Succ. Centre-Ville, Montr\u00e9al, Qu\u00e9bec, Canada H3C 3J7","institution_ids":["https://openalex.org/I70931966"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I70931966"],"apc_list":null,"apc_paid":null,"fwci":7.5352,"has_fulltext":false,"cited_by_count":118,"citation_normalized_percentile":{"value":0.98155969,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"100","issue":"7","first_page":"2519","last_page":"2527"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.8949999809265137,"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":0.8949999809265137,"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/T11965","display_name":"Quantum, superfluid, helium dynamics","score":0.03370000049471855,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.025299999862909317,"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/proton-pumping","display_name":"proton translocation","score":0.9459999799728394},{"id":"https://openalex.org/keywords/proton-wires","display_name":"proton wires","score":0.699999988079071},{"id":"https://openalex.org/keywords/hydrogen-bonded-water-chains","display_name":"hydrogen-bonded water chains","score":0.9129999876022339},{"id":"https://openalex.org/keywords/proton-transfer-mechanism","display_name":"proton transfer mechanism","score":0.6930000185966492},{"id":"https://openalex.org/keywords/quantum-tunneling","display_name":"quantum tunneling","score":0.6370000243186951},{"id":"https://openalex.org/keywords/vacuum-energy","display_name":"vacuum energy","score":0.9240000247955322},{"id":"https://openalex.org/keywords/path-integral-molecular-dynamics","display_name":"path integral molecular dynamics","score":0.8389999866485596},{"id":"https://openalex.org/keywords/potential-of-mean-force","display_name":"potential of mean force","score":0.8389999866485596},{"id":"https://openalex.org/keywords/protonated-water-clusters","display_name":"protonated water clusters","score":0.5270000100135803},{"id":"https://openalex.org/keywords/excess-proton","display_name":"excess proton","score":0.4950000047683716}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8188540935516357},{"id":"https://openalex.org/C54516573","wikidata":"https://www.wikidata.org/wiki/Q2294","display_name":"Proton","level":2,"score":0.7702493667602539},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5887131690979004},{"id":"https://openalex.org/C154018700","wikidata":"https://www.wikidata.org/wiki/Q898323","display_name":"Path integral formulation","level":3,"score":0.5194694399833679},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.46086156368255615},{"id":"https://openalex.org/C63036615","wikidata":"https://www.wikidata.org/wiki/Q165498","display_name":"Schr\u00f6dinger equation","level":2,"score":0.45772039890289307},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.4401543438434601},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.41492801904678345},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3739311993122101},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.27444005012512207},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.24467375874519348},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2404172122478485}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/jp9525752","doi":"https://doi.org/10.1021/jp9525752","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp9525752","pdf_url":null,"source":{"id":"https://openalex.org/S24459064","display_name":"The Journal of Physical Chemistry","issn_l":"0022-3654","issn":["0022-3654","1541-5740"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"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","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"display_name":"Clean water and sanitation","id":"https://metadata.un.org/sdg/6","score":0.5699999928474426}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":29,"referenced_works":["https://openalex.org/W185390079","https://openalex.org/W1482882765","https://openalex.org/W1505393044","https://openalex.org/W1968236293","https://openalex.org/W1975223395","https://openalex.org/W1977258607","https://openalex.org/W1978808162","https://openalex.org/W1984135072","https://openalex.org/W1985536605","https://openalex.org/W1996196738","https://openalex.org/W1996737576","https://openalex.org/W1998553158","https://openalex.org/W2001661328","https://openalex.org/W2006618922","https://openalex.org/W2014263051","https://openalex.org/W2018590567","https://openalex.org/W2029042254","https://openalex.org/W2036167508","https://openalex.org/W2045120197","https://openalex.org/W2046740468","https://openalex.org/W2052969437","https://openalex.org/W2066369568","https://openalex.org/W2073735868","https://openalex.org/W2084626519","https://openalex.org/W2086173152","https://openalex.org/W2110434326","https://openalex.org/W2110810808","https://openalex.org/W2162166182","https://openalex.org/W2490324380"],"related_works":["https://openalex.org/W3127842299","https://openalex.org/W1497853864","https://openalex.org/W2494568668","https://openalex.org/W1859674131","https://openalex.org/W2783417900","https://openalex.org/W4254377558","https://openalex.org/W1544506386","https://openalex.org/W1527804034","https://openalex.org/W4247445069","https://openalex.org/W2023156907"],"abstract_inverted_index":{"The":[0,34,56,169,220],"mechanism":[1,221],"of":[2,27,41,53,70,82,93,99,106,114,130,166,193,231,235,248,255,259,262],"proton":[3,74,175,198,224],"translocation":[4,254],"along":[5],"linear":[6,25],"hydrogen-bonded":[7,233],"water":[8,32,38,118,218,237],"chains":[9,26],"is":[10,45,226],"investigated.":[11],"Classical":[12],"and":[13,30,36,43,61,156,210,216],"discretized":[14],"Feynman":[15],"path":[16,136,211],"integral":[17,137,212],"molecular":[18],"dynamics":[19],"simulations":[20,57,213],"are":[21,64,76,120,146,160,177,206],"performed":[22],"on":[23],"protonated":[24,116],"4,":[28],"5,":[29],"9":[31],"molecules.":[33,238],"dissociable":[35],"polarizable":[37],"model":[39],"PM6":[40],"Stillinger":[42],"co-workers":[44],"used":[46],"to":[47,79,179,202],"represent":[48],"the":[49,54,68,71,80,83,91,100,103,107,112,124,142,150,163,167,173,203,240,246,249,252,260,263],"potential":[50],"energy":[51,104,152,165],"surface":[52],"systems.":[55],"show":[58],"that":[59,141,157,184],"quantum":[60,101,158,170],"thermal":[62,151],"effects":[63,159],"both":[65],"important":[66],"because":[67],"height":[69],"barriers":[72],"opposing":[73],"transfer":[75,225],"strongly":[77],"coupled":[78],"configuration":[81],"chain,":[84],"which":[85,132,244],"is,":[86],"in":[87,200],"turn,":[88],"affected":[89],"by":[90,122,162],"presence":[92],"an":[94,128,185],"excess":[95],"proton.":[96,168],"For":[97],"characterization":[98],"effects,":[102],"levels":[105],"hydrogen":[108],"nucleus":[109],"located":[110],"at":[111],"center":[113],"a":[115,229,232],"tetrameric":[117,215],"chain":[119,234,250],"calculated":[121,207],"solving":[123],"Schroedinger":[125],"equation":[126],"for":[127,197,214,222],"ensemble":[129],"configurations":[131],"were":[133],"generated":[134],"with":[135,208,228],"simulations.":[138],"Analysis":[139],"shows":[140],"first":[143],"excitation":[144],"energies":[145],"significantly":[147],"larger":[148],"than":[149],"k":[153],"B":[154],"T":[155],"dominated":[161],"zero-point":[164],"correlations":[171],"between":[172],"different":[174],"nuclei":[176],"found":[178],"be":[180,190],"negligibly":[181],"small,":[182],"suggesting":[183],"effective":[186],"one-particle":[187],"description":[188],"could":[189],"valid.":[191],"Potential":[192],"mean":[194],"force":[195],"surfaces":[196],"motion":[199],"relation":[201],"donor\u2212acceptor":[204],"separation":[205],"classical":[209],"pentameric":[217],"chains.":[219],"long-range":[223],"illustrated":[227],"simulation":[230],"nine":[236],"During":[239],"simulation,":[241],"cooperative":[242],"fluctuations":[243],"modulate":[245],"asymmetry":[247],"enable":[251],"spontaneous":[253],"protons":[256],"over":[257],"half":[258],"length":[261],"chain.":[264]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":3},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":3}],"updated_date":"2026-08-21T09:56:20.448147","created_date":"2025-10-10T00:00:00"}