{"id":"https://openalex.org/W2132334401","doi":"https://doi.org/10.1021/jp0513317","title":"Global Search for Minimum Energy (H 2 O) n Clusters, n = 3\u22125","display_name":"Global Search for Minimum Energy (H 2 O) n Clusters, n = 3\u22125","publication_year":2005,"publication_date":"2005-07-08","ids":{"openalex":"https://openalex.org/W2132334401","doi":"https://doi.org/10.1021/jp0513317","mag":"2132334401","pmid":"https://pubmed.ncbi.nlm.nih.gov/16834031"},"language":"en","primary_location":{"id":"doi:10.1021/jp0513317","doi":"https://doi.org/10.1021/jp0513317","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp0513317","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"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-100","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 A","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/A5035691536","display_name":"Mary Beth Day","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":"Mary Beth Day","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/A5000728064","display_name":"Karl N. Kirschner","orcid":"https://orcid.org/0000-0002-4581-920X","observed_orcids":["https://orcid.org/0000-0002-4581-920X"]},"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":"Karl N. Kirschner","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":null,"apc_paid":null,"fwci":5.1183,"has_fulltext":false,"cited_by_count":94,"citation_normalized_percentile":{"value":0.96347631,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"109","issue":"30","first_page":"6773","last_page":"6778"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.7904999852180481,"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":0.7904999852180481,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.08449999988079071,"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.03139999881386757,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/water-clusters","display_name":"water clusters","score":0.9879999756813049},{"id":"https://openalex.org/keywords/water-trimer","display_name":"water trimer","score":0.8529999852180481},{"id":"https://openalex.org/keywords/water-tetramer","display_name":"water tetramer","score":1.0},{"id":"https://openalex.org/keywords/water-pentamer","display_name":"water pentamer","score":1.0},{"id":"https://openalex.org/keywords/conformational-analysis","display_name":"conformational analysis","score":0.7070000171661377},{"id":"https://openalex.org/keywords/gibbs-free-energy-of-formation","display_name":"Gibbs energy of formation","score":0.597000002861023},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.7139999866485596},{"id":"https://openalex.org/keywords/cluster-stability","display_name":"cluster stability","score":0.5979999899864197},{"id":"https://openalex.org/keywords/potential-energy-surface","display_name":"potential energy surface","score":0.5929999947547913}],"concepts":[{"id":"https://openalex.org/C2777331810","wikidata":"https://www.wikidata.org/wiki/Q3374897","display_name":"Pentamer","level":2,"score":0.9631857872009277},{"id":"https://openalex.org/C2776403692","wikidata":"https://www.wikidata.org/wiki/Q898416","display_name":"Trimer","level":3,"score":0.8616511821746826},{"id":"https://openalex.org/C2778886173","wikidata":"https://www.wikidata.org/wiki/Q53832","display_name":"Tetramer","level":3,"score":0.8263475298881531},{"id":"https://openalex.org/C114410712","wikidata":"https://www.wikidata.org/wiki/Q973321","display_name":"Hypersurface","level":2,"score":0.7418185472488403},{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.7212300300598145},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.597438633441925},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.5521190166473389},{"id":"https://openalex.org/C113709186","wikidata":"https://www.wikidata.org/wiki/Q5986738","display_name":"Icosahedral symmetry","level":2,"score":0.5498657822608948},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.5039891600608826},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3509123623371124},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3386557102203369},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.17772206664085388},{"id":"https://openalex.org/C2779546866","wikidata":"https://www.wikidata.org/wiki/Q531306","display_name":"Dimer","level":2,"score":0.1043262779712677},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0794476866722107},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"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/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1021/jp0513317","doi":"https://doi.org/10.1021/jp0513317","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp0513317","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"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-100","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 A","raw_type":"journal-article"},{"id":"pmid:16834031","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16834031","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. A","raw_type":"Journal Article"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.628.1071","doi":null,"is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.628.1071","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://www.armstrong.edu/images/science_technology/DayKS2005b.pdf","raw_type":"text"},{"id":"pmh:oai:pub.h-brs.de:5460","doi":null,"is_oa":false,"landing_page_url":"https://pub.h-brs.de/frontdoor/index/index/docId/5460","pdf_url":null,"source":{"id":"https://openalex.org/S4306400385","display_name":"Publication Server of Bonn-Rhein-Sieg University of Applied Sciences (Bonn-Rhein-Sieg University of Applied Sciences)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I135140700","host_organization_name":"University of Bonn","host_organization_lineage":["https://openalex.org/I135140700"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ISSN 1089-5639","raw_type":"article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":93,"referenced_works":["https://openalex.org/W1527894967","https://openalex.org/W1535389586","https://openalex.org/W1612042093","https://openalex.org/W1964390413","https://openalex.org/W1965435342","https://openalex.org/W1965725481","https://openalex.org/W1965728798","https://openalex.org/W1965935220","https://openalex.org/W1966560184","https://openalex.org/W1968417679","https://openalex.org/W1971104617","https://openalex.org/W1974807241","https://openalex.org/W1975917733","https://openalex.org/W1976111584","https://openalex.org/W1976157432","https://openalex.org/W1976831171","https://openalex.org/W1977622049","https://openalex.org/W1979771814","https://openalex.org/W1981526546","https://openalex.org/W1982014040","https://openalex.org/W1983093599","https://openalex.org/W1983160087","https://openalex.org/W1983707122","https://openalex.org/W1984862742","https://openalex.org/W1986488962","https://openalex.org/W1987568706","https://openalex.org/W1991090501","https://openalex.org/W1992326479","https://openalex.org/W1996649201","https://openalex.org/W1996689896","https://openalex.org/W1997502779","https://openalex.org/W1998725642","https://openalex.org/W1999000706","https://openalex.org/W1999084491","https://openalex.org/W2004661539","https://openalex.org/W2005339858","https://openalex.org/W2007316621","https://openalex.org/W2008119417","https://openalex.org/W2010641261","https://openalex.org/W2010914641","https://openalex.org/W2011823919","https://openalex.org/W2012982996","https://openalex.org/W2013618544","https://openalex.org/W2016512399","https://openalex.org/W2016757806","https://openalex.org/W2017400165","https://openalex.org/W2020124883","https://openalex.org/W2025897820","https://openalex.org/W2027801610","https://openalex.org/W2029246264","https://openalex.org/W2029690558","https://openalex.org/W2030533303","https://openalex.org/W2034822953","https://openalex.org/W2034867565","https://openalex.org/W2039259567","https://openalex.org/W2040004452","https://openalex.org/W2040195084","https://openalex.org/W2045191280","https://openalex.org/W2045233582","https://openalex.org/W2048799761","https://openalex.org/W2056163557","https://openalex.org/W2056732763","https://openalex.org/W2059744723","https://openalex.org/W2064502576","https://openalex.org/W2065163299","https://openalex.org/W2066063265","https://openalex.org/W2067672689","https://openalex.org/W2068888033","https://openalex.org/W2075420771","https://openalex.org/W2076618809","https://openalex.org/W2077496695","https://openalex.org/W2077587208","https://openalex.org/W2079120175","https://openalex.org/W2080472933","https://openalex.org/W2085132470","https://openalex.org/W2085851778","https://openalex.org/W2086505034","https://openalex.org/W2093470159","https://openalex.org/W2103504418","https://openalex.org/W2110988908","https://openalex.org/W2127336290","https://openalex.org/W2137364876","https://openalex.org/W2137505006","https://openalex.org/W2149622302","https://openalex.org/W2155300299","https://openalex.org/W2155641750","https://openalex.org/W2160665666","https://openalex.org/W2163276469","https://openalex.org/W2167435874","https://openalex.org/W2316258363","https://openalex.org/W2482275344","https://openalex.org/W4248589266","https://openalex.org/W4295199760"],"related_works":["https://openalex.org/W7034338964","https://openalex.org/W2040771733","https://openalex.org/W2149622302","https://openalex.org/W2029283390","https://openalex.org/W4255595295","https://openalex.org/W2013618544","https://openalex.org/W2015677732","https://openalex.org/W3184739194","https://openalex.org/W2024497865","https://openalex.org/W2167435874"],"abstract_inverted_index":{"The":[0,115],"Gaussian-3":[1],"(G3)":[2],"model":[3,68],"chemistry":[4],"method":[5],"has":[6],"been":[7],"used":[8],"to":[9,141],"calculate":[10],"the":[11,47,66,76,89,119,127,136,143,150],"relative":[12],"deltaG(o)":[13],"values":[14],"for":[15],"all":[16,105],"possible":[17],"conformers":[18],"of":[19,22,46,99,129],"neutral":[20],"clusters":[21,148],"water,":[23],"(H2O)n,":[24],"where":[25],"n":[26],"=":[27],"3-5.":[28],"A":[29],"complete":[30],"12-fold":[31],"conformational":[32],"search":[33],"around":[34],"each":[35],"hydrogen":[36],"bond":[37],"produced":[38],"144,":[39],"1728,":[40],"and":[41,51,63,85,92,131,139],"20,736":[42],"initial":[43],"starting":[44,107],"structures":[45,54,102],"water":[48,147],"trimer,":[49],"tetramer,":[50],"pentamer.":[52],"These":[53],"were":[55,103],"optimized":[56],"with":[57,65],"PM3,":[58],"followed":[59],"by":[60],"HF/6-31G*":[61],"optimization,":[62],"then":[64],"G3":[67,77],"chemistry.":[69],"Only":[70],"two":[71],"trimers":[72],"are":[73],"present":[74],"on":[75,88],"potential":[78,90],"energy":[79,91],"hypersurface.":[80],"We":[81],"identified":[82],"5":[83],"tetramers":[84,138],"10":[86],"pentamers":[87,140],"free-energy":[93],"hypersurfaces":[94],"at":[95,123],"298":[96,124],"K.":[97,125],"None":[98],"these":[100],"17":[101],"linear;":[104],"linear":[106],"models":[108],"folded":[109],"into":[110],"cyclic":[111,116,137,146],"or":[112],"three-dimensional":[113],"structures.":[114],"pentamer":[117],"is":[118],"most":[120,144],"stable":[121],"isomer":[122],"On":[126],"basis":[128],"this":[130],"previous":[132],"studies,":[133],"we":[134],"expect":[135],"be":[142],"significant":[145],"in":[149],"atmosphere.":[151]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2014,"cited_by_count":6},{"year":2013,"cited_by_count":6},{"year":2012,"cited_by_count":9}],"updated_date":"2026-10-21T09:56:26.102985","created_date":"2016-06-24T00:00:00"}
