{"id":"https://openalex.org/W2015656186","doi":"https://doi.org/10.1002/jcc.20503","title":"Ab initio QM/MM dynamics of H3O+ in water","display_name":"Ab initio QM/MM dynamics of H3O+ in water","publication_year":2006,"publication_date":"2006-08-10","ids":{"openalex":"https://openalex.org/W2015656186","doi":"https://doi.org/10.1002/jcc.20503","mag":"2015656186","pmid":"https://pubmed.ncbi.nlm.nih.gov/16903001"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.20503","doi":"https://doi.org/10.1002/jcc.20503","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.20503","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W2015656186"],"child_works_count":0,"type":"article","is_traditional":true,"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/A5109938770","display_name":"Pathumwadee Intharathep","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I82475049","display_name":"Suranaree University of Technology","ror":"https://ror.org/05sgb8g78","country_code":"TH","type":"education","lineage":["https://openalex.org/I82475049"]}],"countries":["TH"],"is_corresponding":false,"raw_author_name":"Pathumwadee Intharathep","raw_affiliation_strings":["School of Chemistry, Institute of Science, Suranaree University of Technology, 30000 Nakhon Ratchasima, Thailand"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, Institute of Science, Suranaree University of Technology, 30000 Nakhon Ratchasima, Thailand","institution_ids":["https://openalex.org/I82475049"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056249236","display_name":"Anan Tongraar","orcid":"https://orcid.org/0009-0003-0019-8889","observed_orcids":["https://orcid.org/0009-0003-0019-8889"]},"institutions":[{"id":"https://openalex.org/I82475049","display_name":"Suranaree University of Technology","ror":"https://ror.org/05sgb8g78","country_code":"TH","type":"education","lineage":["https://openalex.org/I82475049"]}],"countries":["TH"],"is_corresponding":true,"raw_author_name":"Anan Tongraar","raw_affiliation_strings":["School of Chemistry, Institute of Science, Suranaree University of Technology, 30000 Nakhon Ratchasima, Thailand"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, Institute of Science, Suranaree University of Technology, 30000 Nakhon Ratchasima, Thailand","institution_ids":["https://openalex.org/I82475049"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5003080546","display_name":"Kritsana P. Sagarik","orcid":"https://orcid.org/0000-0002-3822-4654","observed_orcids":["https://orcid.org/0000-0002-3822-4654"]},"institutions":[{"id":"https://openalex.org/I82475049","display_name":"Suranaree University of Technology","ror":"https://ror.org/05sgb8g78","country_code":"TH","type":"education","lineage":["https://openalex.org/I82475049"]}],"countries":["TH"],"is_corresponding":false,"raw_author_name":"Kritsana Sagarik","raw_affiliation_strings":["School of Chemistry, Institute of Science, Suranaree University of Technology, 30000 Nakhon Ratchasima, Thailand"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, Institute of Science, Suranaree University of Technology, 30000 Nakhon Ratchasima, Thailand","institution_ids":["https://openalex.org/I82475049"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5056249236"],"corresponding_institution_ids":["https://openalex.org/I82475049"],"apc_list":{"value":4520,"currency":"USD","value_usd":4520},"apc_paid":null,"fwci":0.7467,"has_fulltext":false,"cited_by_count":33,"citation_normalized_percentile":{"value":0.66286002,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"27","issue":"14","first_page":"1723","last_page":"1732"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9077000021934509,"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":0.9077000021934509,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.05119999870657921,"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":0.011900000274181366,"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/hydronium-ion","display_name":"hydronium ion","score":0.9559999704360962},{"id":"https://openalex.org/keywords/zundel-ion","display_name":"Zundel ion","score":0.9150000214576721},{"id":"https://openalex.org/keywords/water-exchange","display_name":"water exchange","score":0.5680000185966492},{"id":"https://openalex.org/keywords/hydration-shell","display_name":"hydration shell","score":0.7149999737739563},{"id":"https://openalex.org/keywords/hydrogen-bond-network","display_name":"hydrogen bond network","score":0.7710000276565552},{"id":"https://openalex.org/keywords/grotthuss-mechanism","display_name":"Grotthuss mechanism","score":0.7950000166893005},{"id":"https://openalex.org/keywords/proton-transport","display_name":"proton transport","score":0.9340000152587891}],"concepts":[{"id":"https://openalex.org/C149823470","wikidata":"https://www.wikidata.org/wiki/Q1088326","display_name":"Solvation shell","level":4,"score":0.7907270193099976},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7561672925949097},{"id":"https://openalex.org/C2777325023","wikidata":"https://www.wikidata.org/wiki/Q849881","display_name":"Hydronium","level":3,"score":0.6810528635978699},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.6783762574195862},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6562764644622803},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6347734928131104},{"id":"https://openalex.org/C20803032","wikidata":"https://www.wikidata.org/wiki/Q207900","display_name":"QM/MM","level":3,"score":0.6072012782096863},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6054450273513794},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.537832498550415},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.5338040590286255},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.4831778109073639},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.46555548906326294},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.40143340826034546},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3894301950931549},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.17102530598640442},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009861","descriptor_name":"Onium Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013997","descriptor_name":"Time Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.20503","doi":"https://doi.org/10.1002/jcc.20503","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.20503","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","medline","norway-1","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmid:16903001","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16903001","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":"Journal of computational chemistry","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":69,"referenced_works":["https://openalex.org/W1576668315","https://openalex.org/W1874817087","https://openalex.org/W1967800787","https://openalex.org/W1971237059","https://openalex.org/W1973565199","https://openalex.org/W1975834451","https://openalex.org/W1977204953","https://openalex.org/W1985214418","https://openalex.org/W1988678591","https://openalex.org/W1990208157","https://openalex.org/W1991163614","https://openalex.org/W1992865572","https://openalex.org/W1993077801","https://openalex.org/W1994240164","https://openalex.org/W1994713561","https://openalex.org/W1999160264","https://openalex.org/W2011800207","https://openalex.org/W2012868801","https://openalex.org/W2013416944","https://openalex.org/W2016881948","https://openalex.org/W2017000223","https://openalex.org/W2018917728","https://openalex.org/W2025346738","https://openalex.org/W2026509698","https://openalex.org/W2027350261","https://openalex.org/W2028479129","https://openalex.org/W2028677362","https://openalex.org/W2029042254","https://openalex.org/W2037618058","https://openalex.org/W2038542533","https://openalex.org/W2043341072","https://openalex.org/W2046267531","https://openalex.org/W2046671862","https://openalex.org/W2047915378","https://openalex.org/W2055036655","https://openalex.org/W2055309285","https://openalex.org/W2056116182","https://openalex.org/W2058009398","https://openalex.org/W2063425781","https://openalex.org/W2067505073","https://openalex.org/W2067521762","https://openalex.org/W2068617439","https://openalex.org/W2069006374","https://openalex.org/W2072817643","https://openalex.org/W2074704062","https://openalex.org/W2075654151","https://openalex.org/W2077980991","https://openalex.org/W2078184681","https://openalex.org/W2078826898","https://openalex.org/W2080480706","https://openalex.org/W2081926166","https://openalex.org/W2088964824","https://openalex.org/W2091322339","https://openalex.org/W2093070673","https://openalex.org/W2094658317","https://openalex.org/W2127400370","https://openalex.org/W2139460422","https://openalex.org/W2145884973","https://openalex.org/W2148941593","https://openalex.org/W2158435561","https://openalex.org/W2162166182","https://openalex.org/W2202212861","https://openalex.org/W2784427058","https://openalex.org/W2950284345","https://openalex.org/W3004446777","https://openalex.org/W4233847460","https://openalex.org/W4240035468","https://openalex.org/W4245903202","https://openalex.org/W4299959982"],"related_works":["https://openalex.org/W2063425781","https://openalex.org/W1975834451","https://openalex.org/W2263149932","https://openalex.org/W1987677470","https://openalex.org/W1984486900","https://openalex.org/W2029042254","https://openalex.org/W1974691245","https://openalex.org/W2076520862","https://openalex.org/W2008590412","https://openalex.org/W2027350261"],"abstract_inverted_index":{"A":[0],"molecular":[1],"dynamics":[2,25],"(MD)":[3],"simulation":[4],"based":[5],"on":[6],"a":[7,34,131],"combined":[8],"ab":[9],"initio":[10],"quantum":[11],"mechanics/molecular":[12],"mechanics":[13],"(QM/MM)":[14],"method":[15],"has":[16],"been":[17],"performed":[18],"to":[19,75,87,124,197],"investigate":[20],"the":[21,37,51,56,59,77,82,88,92,95,103,112,117,139,143,150,154,159,167,180,183,191,198,202],"solvation":[22],"structure":[23],"and":[24,41,109,158],"of":[26,58,65,91,94,142,153,163,182,190,201],"H3O+":[27,39],"in":[28,81,166,179],"water.":[29],"The":[30,69,98],"QM":[31,96],"region":[32],"is":[33,48,61,73],"sphere":[35],"around":[36],"central":[38],"ion,":[40,145],"contains":[42],"about":[43],"6-8":[44],"water":[45,120,133,155,164,176],"molecules.":[46],"It":[47],"treated":[49],"at":[50],"Hartree-Fock":[52],"(HF)":[53],"level,":[54],"while":[55],"rest":[57],"system":[60],"described":[62],"by":[63],"means":[64],"classical":[66],"pair":[67],"potentials.":[68],"Eigen":[70,104],"complex":[71,105],"(H9O4+)":[72],"found":[74,147],"be":[76],"most":[78],"prevalent":[79],"species":[80],"aqueous":[83],"solution,":[84],"partly":[85],"due":[86],"selection":[89],"scheme":[90],"center":[93],"region.":[97],"QM/MM":[99],"results":[100],"show":[101],"that":[102,172],"frequently":[106],"converts":[107],"back":[108],"forth":[110],"into":[111],"Zundel":[113,192],"(H5O2+)":[114],"structure.":[115],"Besides":[116],"three":[118],"nearest-neighbor":[119],"molecules":[121,165,177],"directly":[122],"hydrogen-bonded":[123],"H3O+,":[125],"other":[126],"neighbor":[127,175],"waters,":[128],"such":[129,173],"as":[130],"fourth":[132],"molecule":[134],"which":[135],"interacts":[136],"preferentially":[137],"with":[138],"oxygen":[140],"atom":[141],"hydronium":[144],"are":[146],"occasionally":[148],"near":[149],"ion.":[151],"Analyses":[152],"exchange":[156],"processes":[157],"mean":[160],"residence":[161],"times":[162],"ion's":[168],"hydration":[169],"shell":[170],"indicate":[171],"next-nearest":[174],"participate":[178],"rearrangement":[181],"hydrogen":[184],"bond":[185],"network":[186],"during":[187],"fluctuative":[188],"formation":[189],"ion":[193],"and,":[194],"thus,":[195],"contribute":[196],"Grotthuss":[199],"transport":[200],"proton.":[203]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":2},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":2}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}