{"id":"https://openalex.org/W1978739670","doi":"https://doi.org/10.1039/c3dt50329a","title":"Active site of the solvated thiosulfate ion characterized by hydration structures and dynamics","display_name":"Active site of the solvated thiosulfate ion characterized by hydration structures and dynamics","publication_year":2013,"publication_date":"2013-01-01","ids":{"openalex":"https://openalex.org/W1978739670","doi":"https://doi.org/10.1039/c3dt50329a","mag":"1978739670","pmid":"https://pubmed.ncbi.nlm.nih.gov/23783566"},"language":"en","primary_location":{"id":"doi:10.1039/c3dt50329a","doi":"https://doi.org/10.1039/c3dt50329a","is_oa":false,"landing_page_url":"https://doi.org/10.1039/c3dt50329a","pdf_url":null,"source":{"id":"https://openalex.org/S166159787","display_name":"Dalton Transactions","issn_l":"1477-9226","issn":["1477-9226","1477-9234"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-a","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Dalton Transactions","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/A5079593899","display_name":"Montira Trinapakul","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"]}],"countries":["TH"],"is_corresponding":false,"raw_author_name":"Montira Trinapakul","raw_affiliation_strings":["Department of Chemistry, Faculty of Science, Chulalongkorn University, Phayathai Road, Patumwan, Bangkok 10330, Thailand"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Faculty of Science, Chulalongkorn University, Phayathai Road, Patumwan, Bangkok 10330, Thailand","institution_ids":["https://openalex.org/I158708052"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069845850","display_name":"Chinapong Kritayakornupong","orcid":null,"observed_orcids":[]},"institutions":[{"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":["TH"],"is_corresponding":false,"raw_author_name":"Chinapong Kritayakornupong","raw_affiliation_strings":["Department of Chemistry, Faculty of Science, King Mongkut's University of Technology Thonburi, Bangkok 10140, Thailand"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Faculty of Science, King Mongkut's University of Technology Thonburi, Bangkok 10140, Thailand","institution_ids":["https://openalex.org/I60837268"]}]},{"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/I4210107674","display_name":"National Nanotechnology Center","ror":"https://ror.org/01neh8064","country_code":"TH","type":"facility","lineage":["https://openalex.org/I1332092204","https://openalex.org/I4210107674"]},{"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":"Anan Tongraar","raw_affiliation_strings":["School of Chemistry, Institute of Science, Suranaree University of Technology and NANOTEC-SUT Center of Excellence on Advanced Functional Nanomaterials, Nakhon Ratchasima 30000, Thailand"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Chemistry, Institute of Science, Suranaree University of Technology and NANOTEC-SUT Center of Excellence on Advanced Functional Nanomaterials, Nakhon Ratchasima 30000, Thailand","institution_ids":["https://openalex.org/I4210107674","https://openalex.org/I82475049"]}]},{"author_position":"last","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"]}],"countries":["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"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Faculty of Science, Chulalongkorn University, Phayathai Road, Patumwan, Bangkok 10330, Thailand","institution_ids":["https://openalex.org/I158708052"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5069218990"],"corresponding_institution_ids":["https://openalex.org/I158708052"],"apc_list":null,"apc_paid":null,"fwci":0.9687,"has_fulltext":false,"cited_by_count":16,"citation_normalized_percentile":{"value":0.71548591,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":97},"biblio":{"volume":"42","issue":"30","first_page":"10807","last_page":"10807"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.8701000213623047,"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":0.8701000213623047,"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":0.10010000318288803,"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":0.016899999231100082,"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/thiosulfate","display_name":"thiosulfate","score":0.9919999837875366},{"id":"https://openalex.org/keywords/hydration-shell","display_name":"hydration shell","score":0.718999981880188},{"id":"https://openalex.org/keywords/s-s-bond","display_name":"S\u2013S bond","score":0.6420000195503235},{"id":"https://openalex.org/keywords/active-site","display_name":"active site","score":0.7160000205039978},{"id":"https://openalex.org/keywords/aqua-ligands","display_name":"aqua ligands","score":0.4000000059604645},{"id":"https://openalex.org/keywords/hydrogen-bond-network","display_name":"hydrogen bond network","score":0.8019999861717224},{"id":"https://openalex.org/keywords/hydration-dynamics","display_name":"hydration dynamics","score":0.4580000042915344},{"id":"https://openalex.org/keywords/water-residence-time","display_name":"water residence time","score":0.6019999980926514},{"id":"https://openalex.org/keywords/coordination-number","display_name":"coordination number","score":0.6039999723434448},{"id":"https://openalex.org/keywords/radial-distribution-function","display_name":"radial distribution function","score":0.6380000114440918}],"concepts":[{"id":"https://openalex.org/C2781090017","wikidata":"https://www.wikidata.org/wiki/Q410739","display_name":"Thiosulfate","level":3,"score":0.8297734260559082},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7510290145874023},{"id":"https://openalex.org/C149823470","wikidata":"https://www.wikidata.org/wiki/Q1088326","display_name":"Solvation shell","level":4,"score":0.7472586035728455},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.6654738187789917},{"id":"https://openalex.org/C518881349","wikidata":"https://www.wikidata.org/wiki/Q682","display_name":"Sulfur","level":2,"score":0.57683926820755},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5653634071350098},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.5152316689491272},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.5043145418167114},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.5032626986503601},{"id":"https://openalex.org/C33559828","wikidata":"https://www.wikidata.org/wiki/Q397226","display_name":"Coordination number","level":3,"score":0.4954265356063843},{"id":"https://openalex.org/C2776910235","wikidata":"https://www.wikidata.org/wiki/Q18574","display_name":"Reactivity (psychology)","level":3,"score":0.48923254013061523},{"id":"https://openalex.org/C2781052500","wikidata":"https://www.wikidata.org/wiki/Q2230313","display_name":"Shell (structure)","level":2,"score":0.41807428002357483},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.41609787940979004},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.41078031063079834},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.32405218482017517},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.16998949646949768},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.1697973608970642},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07690027356147766},{"id":"https://openalex.org/C204787440","wikidata":"https://www.wikidata.org/wiki/Q188504","display_name":"Alternative medicine","level":2,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1039/c3dt50329a","doi":"https://doi.org/10.1039/c3dt50329a","is_oa":false,"landing_page_url":"https://doi.org/10.1039/c3dt50329a","pdf_url":null,"source":{"id":"https://openalex.org/S166159787","display_name":"Dalton Transactions","issn_l":"1477-9226","issn":["1477-9226","1477-9234"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-a","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320556","host_organization_name":"Royal Society of Chemistry","host_organization_lineage":["https://openalex.org/P4310320556"],"host_organization_lineage_names":["Royal Society of Chemistry"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Dalton Transactions","raw_type":"journal-article"},{"id":"pmid:23783566","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23783566","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":"Dalton transactions (Cambridge, England : 2003)","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320322437","display_name":"National Science and Technology Development Agency","ror":"https://ror.org/04vy95b61"},{"id":"https://openalex.org/F4320324072","display_name":"Commission on Higher Education","ror":"https://ror.org/04s346m05"},{"id":"https://openalex.org/F4320324123","display_name":"National Nanotechnology Center","ror":"https://ror.org/01neh8064"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":60,"referenced_works":["https://openalex.org/W1633808858","https://openalex.org/W1732130715","https://openalex.org/W1965796031","https://openalex.org/W1966235871","https://openalex.org/W1968412409","https://openalex.org/W1977204953","https://openalex.org/W1978595826","https://openalex.org/W1980802371","https://openalex.org/W1980820781","https://openalex.org/W1994713561","https://openalex.org/W1995250477","https://openalex.org/W1997343848","https://openalex.org/W2000483782","https://openalex.org/W2003444869","https://openalex.org/W2004303971","https://openalex.org/W2005886938","https://openalex.org/W2013442538","https://openalex.org/W2014050500","https://openalex.org/W2016253539","https://openalex.org/W2017000223","https://openalex.org/W2023417396","https://openalex.org/W2024471965","https://openalex.org/W2027815611","https://openalex.org/W2031569522","https://openalex.org/W2032804348","https://openalex.org/W2035266068","https://openalex.org/W2035869507","https://openalex.org/W2036983828","https://openalex.org/W2042360059","https://openalex.org/W2051116196","https://openalex.org/W2051510975","https://openalex.org/W2051988925","https://openalex.org/W2055230590","https://openalex.org/W2056183276","https://openalex.org/W2057795159","https://openalex.org/W2060079863","https://openalex.org/W2061349472","https://openalex.org/W2062340785","https://openalex.org/W2068720411","https://openalex.org/W2075626515","https://openalex.org/W2078739121","https://openalex.org/W2079451917","https://openalex.org/W2079795237","https://openalex.org/W2080480706","https://openalex.org/W2081148503","https://openalex.org/W2083164953","https://openalex.org/W2088342853","https://openalex.org/W2091689521","https://openalex.org/W2094941054","https://openalex.org/W2096338223","https://openalex.org/W2108804939","https://openalex.org/W2148941593","https://openalex.org/W2156509463","https://openalex.org/W2162166182","https://openalex.org/W2312600007","https://openalex.org/W2313215790","https://openalex.org/W2318916328","https://openalex.org/W2329849397","https://openalex.org/W2949175352","https://openalex.org/W2950229478"],"related_works":["https://openalex.org/W4408556973","https://openalex.org/W2015566809","https://openalex.org/W2334308265","https://openalex.org/W2005886938","https://openalex.org/W2329849397","https://openalex.org/W1998031751","https://openalex.org/W2003444869","https://openalex.org/W1980820781","https://openalex.org/W2062228062","https://openalex.org/W2314266741"],"abstract_inverted_index":{"The":[0,43,96,130,162],"reactivity":[1],"of":[2,24,50,56,67,74,92,98,108,120,132,174],"the":[3,8,22,25,31,47,54,57,64,68,71,90,93,99,106,109,117,121,125,141,150,159,167,171,175,188,193],"terminated":[4,189],"sulfur":[5,181,190],"atom":[6,191],"within":[7],"thiosulfate":[9,142],"ion":[10],"(S2O3(2-))":[11],"when":[12],"it":[13],"is":[14,197],"involved":[15,198],"in":[16,63,124,149,199],"chemical":[17,200],"reactions":[18],"was":[19,61,103],"investigated":[20],"through":[21],"properties":[23],"molecular":[26,38,100,151],"hydration":[27,111,152,176],"shell,":[28,153],"obtained":[29,115],"from":[30,116],"ab":[32],"initio":[33],"quantum":[34],"mechanical":[35],"change":[36],"field":[37],"dynamics":[39],"(QMCF":[40],"MD)":[41],"simulation.":[42],"average":[44],"geometry":[45],"indicated":[46],"significant":[48],"effect":[49],"explicit":[51],"water":[52,137,168],"on":[53,81],"reduction":[55],"S-S":[58,94],"length,":[59],"which":[60,113],"reflected":[62],"splitting":[65],"peaks":[66],"spectrum":[69],"for":[70,166],"stretching":[72],"mode":[73],"this":[75],"bond":[76],"(\u03bd(SS)).":[77],"A":[78],"further":[79],"investigation":[80],"a":[82,155,179],"simple":[83],"model":[84],"with":[85,140,158],"various":[86],"theoretical":[87],"levels":[88],"exhibited":[89],"hydrophobicity":[91],"bond.":[95],"evaluation":[97],"coordination":[101],"number":[102,131],"sensitive":[104],"to":[105],"radii":[107],"atomic":[110,126],"spheres,":[112],"were":[114],"vague":[118],"boundaries":[119],"first":[122],"peak":[123],"radial":[127],"distribution":[128],"functions.":[129],"actual":[133],"contacts":[134],"specified":[135],"6.8":[136],"molecules":[138],"interacting":[139],"ion,":[143],"and":[144,182],"2.4":[145],"extra":[146],"waters":[147],"located":[148],"forming":[154],"H-bonding":[156],"network":[157],"bulk":[160],"water.":[161],"mean":[163],"residence":[164],"times":[165],"ligands":[169],"distinguished":[170],"asymmetric":[172],"strength":[173],"shell":[177],"into":[178],"weaker":[180],"three":[183],"stronger":[184],"oxygen":[185],"sites,":[186],"instigating":[187],"as":[192],"active":[194],"site":[195],"that":[196],"reactions.":[201]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":4},{"year":2017,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":4}],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2016-06-24T00:00:00"}