{"id":"https://openalex.org/W2003444869","doi":"https://doi.org/10.1021/jp105181n","title":"Structural and Dynamical Properties and Vibrational Spectra of Bisulfate Ion in Water: A Study byAb InitioQuantum Mechanical Charge Field Molecular Dynamics","display_name":"Structural and Dynamical Properties and Vibrational Spectra of Bisulfate Ion in Water: A Study byAb InitioQuantum Mechanical Charge Field Molecular Dynamics","publication_year":2010,"publication_date":"2010-08-13","ids":{"openalex":"https://openalex.org/W2003444869","doi":"https://doi.org/10.1021/jp105181n","mag":"2003444869","pmid":"https://pubmed.ncbi.nlm.nih.gov/20707370"},"language":"en","primary_location":{"id":"doi:10.1021/jp105181n","doi":"https://doi.org/10.1021/jp105181n","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp105181n","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"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-140","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 B","raw_type":"journal-article"},"volume":null,"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/A5069218990","display_name":"Viwat Vchirawongkwin","orcid":"https://orcid.org/0000-0001-5684-0752","observed_orcids":["https://orcid.org/0000-0001-5684-0752"]},"institutions":[{"id":"https://openalex.org/I158708052","display_name":"Chulalongkorn University","ror":"https://ror.org/028wp3y58","country_code":"TH","type":"education","lineage":["https://openalex.org/I158708052"]},{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]},{"id":"https://openalex.org/I60837268","display_name":"King Mongkut's University of Technology Thonburi","ror":"https://ror.org/0057ax056","country_code":"TH","type":"education","lineage":["https://openalex.org/I60837268"]}],"countries":["AT","TH"],"is_corresponding":true,"raw_author_name":"Viwat Vchirawongkwin","raw_affiliation_strings":["Department of Chemistry, Faculty of Science, Chulalongkorn University, Phayathai Road, Patumwan, Bangkok 10330, Thailand, Department of Chemistry, Faculty of Science, King Mongkut\u2019s University of Technology Thonburi, Bangkok 10140, Thailand, and Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Faculty of Science, Chulalongkorn University, Phayathai Road, Patumwan, Bangkok 10330, Thailand, Department of Chemistry, Faculty of Science, King Mongkut\u2019s University of Technology Thonburi, Bangkok 10140, Thailand, and Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria","institution_ids":["https://openalex.org/I158708052","https://openalex.org/I190249584","https://openalex.org/I60837268"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069845850","display_name":"Chinapong Kritayakornupong","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I158708052","display_name":"Chulalongkorn University","ror":"https://ror.org/028wp3y58","country_code":"TH","type":"education","lineage":["https://openalex.org/I158708052"]},{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]},{"id":"https://openalex.org/I60837268","display_name":"King Mongkut's University of Technology Thonburi","ror":"https://ror.org/0057ax056","country_code":"TH","type":"education","lineage":["https://openalex.org/I60837268"]}],"countries":["AT","TH"],"is_corresponding":false,"raw_author_name":"Chinapong Kritayakornupong","raw_affiliation_strings":["Department of Chemistry, Faculty of Science, Chulalongkorn University, Phayathai Road, Patumwan, Bangkok 10330, Thailand, Department of Chemistry, Faculty of Science, King Mongkut\u2019s University of Technology Thonburi, Bangkok 10140, Thailand, and Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Faculty of Science, Chulalongkorn University, Phayathai Road, Patumwan, Bangkok 10330, Thailand, Department of Chemistry, Faculty of Science, King Mongkut\u2019s University of Technology Thonburi, Bangkok 10140, Thailand, and Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria","institution_ids":["https://openalex.org/I158708052","https://openalex.org/I190249584","https://openalex.org/I60837268"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5025375284","display_name":"Bernd Michael Rode","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I158708052","display_name":"Chulalongkorn University","ror":"https://ror.org/028wp3y58","country_code":"TH","type":"education","lineage":["https://openalex.org/I158708052"]},{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]},{"id":"https://openalex.org/I60837268","display_name":"King Mongkut's University of Technology Thonburi","ror":"https://ror.org/0057ax056","country_code":"TH","type":"education","lineage":["https://openalex.org/I60837268"]}],"countries":["AT","TH"],"is_corresponding":false,"raw_author_name":"Bernd M. Rode","raw_affiliation_strings":["Department of Chemistry, Faculty of Science, Chulalongkorn University, Phayathai Road, Patumwan, Bangkok 10330, Thailand, Department of Chemistry, Faculty of Science, King Mongkut\u2019s University of Technology Thonburi, Bangkok 10140, Thailand, and Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Faculty of Science, Chulalongkorn University, Phayathai Road, Patumwan, Bangkok 10330, Thailand, Department of Chemistry, Faculty of Science, King Mongkut\u2019s University of Technology Thonburi, Bangkok 10140, Thailand, and Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria","institution_ids":["https://openalex.org/I158708052","https://openalex.org/I190249584","https://openalex.org/I60837268"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5069218990"],"corresponding_institution_ids":["https://openalex.org/I158708052","https://openalex.org/I190249584","https://openalex.org/I60837268"],"apc_list":null,"apc_paid":null,"fwci":2.4713,"has_fulltext":false,"cited_by_count":40,"citation_normalized_percentile":{"value":0.89677281,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":98},"biblio":{"volume":"114","issue":"35","first_page":"11561","last_page":"11569"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9976000189781189,"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/T11177","display_name":"Spectroscopy and Quantum Chemical 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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0010000000474974513,"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":0.0007999999797903001,"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/bisulfate-ion","display_name":"bisulfate ion","score":1.0},{"id":"https://openalex.org/keywords/aqueous-solutions","display_name":"aqueous solutions","score":0.7020000219345093},{"id":"https://openalex.org/keywords/ion-hydration","display_name":"ion hydration","score":0.7070000171661377},{"id":"https://openalex.org/keywords/vibrational-spectra","display_name":"vibrational spectra","score":0.8709999918937683},{"id":"https://openalex.org/keywords/velocity-autocorrelation-function","display_name":"velocity autocorrelation function","score":0.8799999952316284},{"id":"https://openalex.org/keywords/normal-coordinate-analysis","display_name":"normal coordinate analysis","score":0.7829999923706055},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.5410000085830688},{"id":"https://openalex.org/keywords/hydration-shell","display_name":"hydration shell","score":0.6809999942779541},{"id":"https://openalex.org/keywords/ion-water-interactions","display_name":"ion-water interactions","score":0.6060000061988831}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6864010095596313},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6851696968078613},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6453344821929932},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.6277838945388794},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.5691186785697937},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5402938723564148},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.46838051080703735},{"id":"https://openalex.org/C40003534","wikidata":"https://www.wikidata.org/wiki/Q862228","display_name":"Raman spectroscopy","level":2,"score":0.44375061988830566},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4094746708869934},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.3578030467033386},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.34563958644866943},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.10480344295501709},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/jp105181n","doi":"https://doi.org/10.1021/jp105181n","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp105181n","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"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-140","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 B","raw_type":"journal-article"},{"id":"pmid:20707370","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/20707370","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. B","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320321181","display_name":"Austrian Science Fund","ror":"https://ror.org/013tf3c58"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":50,"referenced_works":["https://openalex.org/W16489736","https://openalex.org/W200615860","https://openalex.org/W1964787279","https://openalex.org/W1965796031","https://openalex.org/W1971881773","https://openalex.org/W1977204953","https://openalex.org/W1977372759","https://openalex.org/W1980820781","https://openalex.org/W1981719480","https://openalex.org/W1990705705","https://openalex.org/W1992215614","https://openalex.org/W1994713561","https://openalex.org/W1997343848","https://openalex.org/W2003564657","https://openalex.org/W2004303971","https://openalex.org/W2015836654","https://openalex.org/W2017000223","https://openalex.org/W2025873083","https://openalex.org/W2027815611","https://openalex.org/W2033807473","https://openalex.org/W2035266068","https://openalex.org/W2036983828","https://openalex.org/W2037375015","https://openalex.org/W2039035988","https://openalex.org/W2042360059","https://openalex.org/W2043100127","https://openalex.org/W2051988925","https://openalex.org/W2055230590","https://openalex.org/W2059012543","https://openalex.org/W2062340785","https://openalex.org/W2063225109","https://openalex.org/W2064417702","https://openalex.org/W2075626515","https://openalex.org/W2079513403","https://openalex.org/W2080480706","https://openalex.org/W2081148503","https://openalex.org/W2084595332","https://openalex.org/W2091689521","https://openalex.org/W2092262881","https://openalex.org/W2093768212","https://openalex.org/W2094941054","https://openalex.org/W2108804939","https://openalex.org/W2162166182","https://openalex.org/W2171252090","https://openalex.org/W2197956728","https://openalex.org/W2317420204","https://openalex.org/W2327561991","https://openalex.org/W2952693643","https://openalex.org/W2964344211","https://openalex.org/W4246818207"],"related_works":["https://openalex.org/W2329849397","https://openalex.org/W2334308265","https://openalex.org/W1997343848","https://openalex.org/W2108804939","https://openalex.org/W2005886938","https://openalex.org/W1980820781","https://openalex.org/W4408556973","https://openalex.org/W2043097871","https://openalex.org/W2015566809","https://openalex.org/W2075626515"],"abstract_inverted_index":{"The":[0,23,68,83,118,154],"ab":[1],"initio":[2],"quantum":[3],"mechanical":[4],"charge":[5],"field":[6],"molecular":[7,139],"dynamics":[8],"(QMCF":[9],"MD)":[10],"formalism":[11],"was":[12],"applied":[13],"to":[14,107,146],"simulate":[15],"the":[16,30,37,47,51,58,76,86,92,97,111,126,138,152,159,162,174,177,197],"bisulfate":[17,27,163],"ion,":[18,172],"HSO4-,":[19],"in":[20,50,72,78,110,137,158,187],"aqueous":[21],"solution.":[22],"averaged":[24,87,119],"geometry":[25],"of":[26,32,36,46,53,85,114,121,161,176,185],"ion":[28,164],"supports":[29],"separation":[31],"six":[33],"normal":[34,65],"modes":[35,45],"O*-SO3":[38],"unit":[39],"with":[40,63,75,142,151,192],"C3v":[41],"symmetry":[42],"from":[43,57],"three":[44],"OH":[48],"group":[49],"evaluation":[52],"vibrational":[54],"spectra":[55],"obtained":[56,90],"velocity":[59],"autocorrelation":[60],"functions":[61],"(VACFs)":[62],"subsequent":[64],"coordinate":[66],"analyses.":[67],"calculated":[69],"frequencies":[70],"are":[71,135],"good":[73],"agreement":[74],"observations":[77],"Raman":[79],"and":[80,96],"IR":[81],"experiments.":[82],"difference":[84],"coordination":[88],"number":[89,120],"for":[91],"whole":[93],"molecule":[94,195],"(8.0)":[95],"summation":[98],"over":[99],"coordinating":[100],"sites":[101,179],"(10.9)":[102],"indicates":[103,130],"some":[104,132],"water":[105,133,194],"molecules":[106,134],"be":[108],"located":[109],"overlapping":[112],"volumes":[113],"individual":[115,178],"hydration":[116,140],"spheres.":[117],"hydrogen":[122,149,198],"bonds":[123],"(H-bonds)":[124],"during":[125],"simulation":[127],"period":[128],"(5.8)":[129],"that":[131],"situated":[136],"shell":[141],"an":[143],"unsuitable":[144],"orientation":[145],"form":[147],"a":[148,169,181,189,193],"bond":[150],"ion.":[153],"mean":[155],"residence":[156],"time":[157],"surroundings":[160],"classify":[165],"it":[166],"generally":[167],"as":[168],"weak":[170],"structure-making":[171],"but":[173],"analysis":[175],"reveals":[180],"more":[182],"complex":[183],"behavior":[184],"them,":[186],"particular":[188],"strong":[190],"interaction":[191],"at":[196],"site.":[199]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":6}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}