{"id":"https://openalex.org/W1965435342","doi":"https://doi.org/10.1021/ja038928p","title":"Thermodynamics of Forming Water Clusters at Various Temperatures and Pressures by Gaussian-2, Gaussian-3, Complete Basis Set-QB3, and Complete Basis Set-APNO Model Chemistries; Implications for Atmospheric Chemistry","display_name":"Thermodynamics of Forming Water Clusters at Various Temperatures and Pressures by Gaussian-2, Gaussian-3, Complete Basis Set-QB3, and Complete Basis Set-APNO Model Chemistries; Implications for Atmospheric Chemistry","publication_year":2004,"publication_date":"2004-01-29","ids":{"openalex":"https://openalex.org/W1965435342","doi":"https://doi.org/10.1021/ja038928p","mag":"1965435342","pmid":"https://pubmed.ncbi.nlm.nih.gov/14982475"},"language":"en","primary_location":{"id":"doi:10.1021/ja038928p","doi":"https://doi.org/10.1021/ja038928p","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ja038928p","pdf_url":null,"source":{"id":"https://openalex.org/S111155417","display_name":"Journal of the American Chemical Society","issn_l":"0002-7863","issn":["0002-7863","1520-5126","1943-2984"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-3","ki-jl-3","medline","norway-2","poland-200","russia-white-list-1","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":"Journal of the American Chemical Society","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/A5064602965","display_name":"Meghan E. Dunn","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I188592606","display_name":"Hamilton College","ror":"https://ror.org/05709zb94","country_code":"US","type":"education","lineage":["https://openalex.org/I188592606"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Meghan E. Dunn","raw_affiliation_strings":["Contribution from the Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, New York 13323"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Contribution from the Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, New York 13323","institution_ids":["https://openalex.org/I188592606"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000396817","display_name":"Emma K. Pokon","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I188592606","display_name":"Hamilton College","ror":"https://ror.org/05709zb94","country_code":"US","type":"education","lineage":["https://openalex.org/I188592606"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Emma K. Pokon","raw_affiliation_strings":["Contribution from the Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, New York 13323"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Contribution from the Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, New York 13323","institution_ids":["https://openalex.org/I188592606"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5052474010","display_name":"George C. Shields","orcid":"https://orcid.org/0000-0003-1287-8585","observed_orcids":["https://orcid.org/0000-0003-1287-8585"]},"institutions":[{"id":"https://openalex.org/I188592606","display_name":"Hamilton College","ror":"https://ror.org/05709zb94","country_code":"US","type":"education","lineage":["https://openalex.org/I188592606"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"George C. Shields","raw_affiliation_strings":["Contribution from the Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, New York 13323"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Contribution from the Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, New York 13323","institution_ids":["https://openalex.org/I188592606"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I188592606"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":5.7151,"has_fulltext":false,"cited_by_count":166,"citation_normalized_percentile":{"value":0.96976353,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"126","issue":"8","first_page":"2647","last_page":"2653"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.6317999958992004,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.6317999958992004,"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/T10075","display_name":"Atmospheric chemistry and aerosols","score":0.12839999794960022,"subfield":{"id":"https://openalex.org/subfields/1902","display_name":"Atmospheric Science"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12202","display_name":"nanoparticles nucleation surface interactions","score":0.055799998342990875,"subfield":{"id":"https://openalex.org/subfields/1902","display_name":"Atmospheric Science"},"field":{"id":"https://openalex.org/fields/19","display_name":"Earth and Planetary Sciences"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/water-clusters","display_name":"water clusters","score":0.9950000047683716},{"id":"https://openalex.org/keywords/enthalpy-of-formation","display_name":"enthalpy of formation","score":0.8309999704360962},{"id":"https://openalex.org/keywords/gibbs-free-energy","display_name":"Gibbs free energy","score":0.7580000162124634},{"id":"https://openalex.org/keywords/water-dimer","display_name":"water dimer","score":0.7440000176429749},{"id":"https://openalex.org/keywords/water-trimer","display_name":"water trimer","score":0.9810000061988831},{"id":"https://openalex.org/keywords/water-tetramer","display_name":"water tetramer","score":0.9179999828338623},{"id":"https://openalex.org/keywords/water-pentamer","display_name":"water pentamer","score":0.9909999966621399},{"id":"https://openalex.org/keywords/water-hexamer","display_name":"water hexamer","score":0.9739999771118164},{"id":"https://openalex.org/keywords/cluster-structure","display_name":"cluster structure","score":0.6510000228881836},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.7979999780654907},{"id":"https://openalex.org/keywords/lower-troposphere","display_name":"lower troposphere","score":0.7239999771118164},{"id":"https://openalex.org/keywords/gas-phase-chemistry","display_name":"gas-phase chemistry","score":0.7229999899864197},{"id":"https://openalex.org/keywords/atmospheric-chemistry","display_name":"atmospheric chemistry","score":0.6269999742507935},{"id":"https://openalex.org/keywords/temperature-dependence","display_name":"temperature dependence","score":0.375},{"id":"https://openalex.org/keywords/pressure-dependence","display_name":"pressure dependence","score":0.828000009059906}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.8925023078918457},{"id":"https://openalex.org/C2777331810","wikidata":"https://www.wikidata.org/wiki/Q3374897","display_name":"Pentamer","level":2,"score":0.8494487404823303},{"id":"https://openalex.org/C189754071","wikidata":"https://www.wikidata.org/wiki/Q7291972","display_name":"Random hexamer","level":2,"score":0.8156393766403198},{"id":"https://openalex.org/C2776403692","wikidata":"https://www.wikidata.org/wiki/Q898416","display_name":"Trimer","level":3,"score":0.8115146160125732},{"id":"https://openalex.org/C2779546866","wikidata":"https://www.wikidata.org/wiki/Q531306","display_name":"Dimer","level":2,"score":0.7070350050926208},{"id":"https://openalex.org/C2778886173","wikidata":"https://www.wikidata.org/wiki/Q53832","display_name":"Tetramer","level":3,"score":0.6358822584152222},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.5544878840446472},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.52439945936203},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.44445693492889404},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.4142473042011261},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3322867155075073},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.30214551091194153},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09196370840072632},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D001272","descriptor_name":"Atmosphere","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011312","descriptor_name":"Pressure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013696","descriptor_name":"Temperature","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","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":3,"locations":[{"id":"doi:10.1021/ja038928p","doi":"https://doi.org/10.1021/ja038928p","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ja038928p","pdf_url":null,"source":{"id":"https://openalex.org/S111155417","display_name":"Journal of the American Chemical Society","issn_l":"0002-7863","issn":["0002-7863","1520-5126","1943-2984"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-3","ki-jl-3","medline","norway-2","poland-200","russia-white-list-1","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":"Journal of the American Chemical Society","raw_type":"journal-article"},{"id":"pmid:14982475","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/14982475","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 the American Chemical Society","raw_type":"Journal Article"},{"id":"pmh:oai:scholarexchange.furman.edu:chm-citations-1403","doi":null,"is_oa":false,"landing_page_url":"https://scholarexchange.furman.edu/chm-citations/402","pdf_url":null,"source":{"id":"https://openalex.org/S4377196656","display_name":"Furman University Scholar Exchange (Furman University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I86115722","host_organization_name":"Furman University","host_organization_lineage":["https://openalex.org/I86115722"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Chemistry Department Faculty Citations","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G2579900682","display_name":"Acquisition of High Performance Computers for the Northeastern Undergraduate Research Chemistry Consortium","funder_award_id":"0116435","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G4194822168","display_name":null,"funder_award_id":"CHE\u20100116435","funder_id":"https://openalex.org/F4320337393","funder_display_name":"Division of Chemistry"},{"id":"https://openalex.org/G52549087","display_name":null,"funder_award_id":"0116435","funder_id":"https://openalex.org/F4320337393","funder_display_name":"Division of Chemistry"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320306315","display_name":"Camille and Henry Dreyfus Foundation","ror":"https://ror.org/019p8h045"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337393","display_name":"Division of Chemistry","ror":"https://ror.org/01ar8dr59"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":41,"referenced_works":["https://openalex.org/W563881455","https://openalex.org/W1965725481","https://openalex.org/W1965935220","https://openalex.org/W1976270830","https://openalex.org/W1977012521","https://openalex.org/W1979364624","https://openalex.org/W1983707122","https://openalex.org/W1984401189","https://openalex.org/W1984862742","https://openalex.org/W1987568706","https://openalex.org/W1991090501","https://openalex.org/W1994430759","https://openalex.org/W1996649201","https://openalex.org/W1998725642","https://openalex.org/W2006887613","https://openalex.org/W2012982996","https://openalex.org/W2014582749","https://openalex.org/W2016512399","https://openalex.org/W2019726995","https://openalex.org/W2025897820","https://openalex.org/W2028779001","https://openalex.org/W2029598453","https://openalex.org/W2030966569","https://openalex.org/W2033975248","https://openalex.org/W2036324186","https://openalex.org/W2042457404","https://openalex.org/W2045191280","https://openalex.org/W2048799761","https://openalex.org/W2056732763","https://openalex.org/W2059744723","https://openalex.org/W2063820479","https://openalex.org/W2067672689","https://openalex.org/W2077587208","https://openalex.org/W2085132470","https://openalex.org/W2086505034","https://openalex.org/W2087366779","https://openalex.org/W2090360531","https://openalex.org/W2110988908","https://openalex.org/W2114743032","https://openalex.org/W2133627924","https://openalex.org/W2482275344"],"related_works":["https://openalex.org/W2132334401","https://openalex.org/W6998491502","https://openalex.org/W2029283390","https://openalex.org/W3131367717","https://openalex.org/W2040771733","https://openalex.org/W2149622302","https://openalex.org/W2039196242","https://openalex.org/W2014430955","https://openalex.org/W2995921072","https://openalex.org/W4306836656"],"abstract_inverted_index":{"The":[0,34,48,65,111],"Gaussian-2,":[1],"Gaussian-3,":[2],"complete":[3],"basis":[4],"set-":[5],"(CBS-)":[6],"QB3,":[7],"and":[8,19,43,55,68,87,133,172],"CBS-APNO":[9,56],"methods":[10,57],"have":[11,189],"been":[12],"used":[13],"to":[14,38],"calculate":[15],"Delta":[16,20],"H":[17],"degrees":[18,22],"G":[21],"values":[23],"for":[24,192],"neutral":[25],"clusters":[26],"of":[27,79,81,90,114,151,159,166,175,197],"water,":[28],"(H(2)O)(n),":[29],"where":[30],"n":[31],"=":[32],"2-6.":[33],"structures":[35,70,97],"are":[36,93],"similar":[37],"those":[39],"determined":[40],"from":[41,44],"experiment":[42],"previous":[45],"high-level":[46],"calculations.":[47],"thermodynamic":[49],"calculations":[50],"by":[51],"the":[52,61,72,82,85,91,94,106,123,128,137,143,194,198],"G2,":[53],"G3,":[54],"compare":[58],"well":[59],"against":[60],"estimated":[62],"MP2(CBS)":[63],"limit.":[64],"cyclic":[66,107,129,131,134],"pentamer":[67,173],"hexamer":[69,92],"release":[71],"most":[73,124],"heat":[74],"per":[75],"hydrogen":[76],"bond":[77],"formed":[78],"any":[80],"clusters.":[83],"While":[84],"cage":[86],"prism":[88],"forms":[89],"lowest":[95],"energy":[96],"at":[98,117,184],"very":[99],"low":[100],"temperatures,":[101],"as":[102],"temperature":[103],"is":[104,109],"increased":[105],"structure":[108],"favored.":[110],"free":[112],"energies":[113],"cluster":[115],"formation":[116],"different":[118],"temperatures":[119],"reveal":[120],"interesting":[121],"insights,":[122],"striking":[125],"being":[126],"that":[127],"trimer,":[130],"tetramer,":[132],"pentamer,":[135],"like":[136],"dimer,":[138],"should":[139],"be":[140],"detectable":[141],"in":[142,181],"lower":[144,199],"troposphere.":[145,200],"We":[146],"predict":[147],"water":[148,156],"dimer":[149],"concentrations":[150,158,165,174],"9":[152],"x":[153,161,169,178],"10(14)":[154],"molecules/cm(3),":[155,163,171],"trimer":[157],"2.6":[160],"10(12)":[162],"tetramer":[164],"approximately":[167,176],"5.8":[168],"10(11)":[170],"3.5":[177],"10(10)":[179],"molecules/cm(3)":[180],"saturated":[182],"air":[183],"298":[185],"K.":[186],"These":[187],"results":[188],"important":[190],"implications":[191],"understanding":[193],"gas-phase":[195],"chemistry":[196]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":8},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":8},{"year":2019,"cited_by_count":8},{"year":2018,"cited_by_count":9},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":7},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":13},{"year":2012,"cited_by_count":10}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2016-06-24T00:00:00"}
