{"id":"https://openalex.org/W2072062875","doi":"https://doi.org/10.1016/j.comptc.2013.07.039","title":"Structure and thermodynamics of H3O+(H2O)8 clusters: A combined molecular dynamics and quantum mechanics approach","display_name":"Structure and thermodynamics of H3O+(H2O)8 clusters: A combined molecular dynamics and quantum mechanics approach","publication_year":2013,"publication_date":"2013-08-06","ids":{"openalex":"https://openalex.org/W2072062875","doi":"https://doi.org/10.1016/j.comptc.2013.07.039","mag":"2072062875"},"language":"en","primary_location":{"id":"doi:10.1016/j.comptc.2013.07.039","doi":"https://doi.org/10.1016/j.comptc.2013.07.039","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.comptc.2013.07.039","pdf_url":null,"source":{"id":"https://openalex.org/S137947318","display_name":"Computational and Theoretical Chemistry","issn_l":"2210-271X","issn":["2210-271X","2210-2728"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","norway-1","poland-40","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational and Theoretical Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"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/A5073178827","display_name":"Berhane Temelso","orcid":"https://orcid.org/0000-0002-5286-1983","observed_orcids":["https://orcid.org/0000-0002-5286-1983"]},"institutions":[{"id":"https://openalex.org/I131221577","display_name":"Bucknell University","ror":"https://ror.org/00fc1qt65","country_code":"US","type":"education","lineage":["https://openalex.org/I131221577"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Berhane Temelso","raw_affiliation_strings":["Dean\u2019s Office, College of Arts and Sciences, and Department of Chemistry, Bucknell University, Lewisburg, PA 17837, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dean\u2019s Office, College of Arts and Sciences, and Department of Chemistry, Bucknell University, Lewisburg, PA 17837, United States","institution_ids":["https://openalex.org/I131221577"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088629828","display_name":"Thorsten K\u00f6ddermann","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210098248","display_name":"Fraunhofer Institute for Algorithms and Scientific Computing","ror":"https://ror.org/00trw9c49","country_code":"DE","type":"facility","lineage":["https://openalex.org/I4210098248","https://openalex.org/I4923324"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Thorsten K\u00f6ddermann","raw_affiliation_strings":["Department of Bioinformatics, Fraunhofer-Institute for Algorithms and Scientific Computing (SCAI), 53754 Sankt Augustin, Germany","Department of Virtual Material Design, Fraunhofer-Institute for Algorithms and Scientific Computing (SCAI), 53754 Sankt Augustin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Bioinformatics, Fraunhofer-Institute for Algorithms and Scientific Computing (SCAI), 53754 Sankt Augustin, Germany","institution_ids":["https://openalex.org/I4210098248"]},{"raw_affiliation_string":"Department of Virtual Material Design, Fraunhofer-Institute for Algorithms and Scientific Computing (SCAI), 53754 Sankt Augustin, Germany","institution_ids":["https://openalex.org/I4210098248"]}]},{"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/I4210098248","display_name":"Fraunhofer Institute for Algorithms and Scientific Computing","ror":"https://ror.org/00trw9c49","country_code":"DE","type":"facility","lineage":["https://openalex.org/I4210098248","https://openalex.org/I4923324"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Karl N. Kirschner","raw_affiliation_strings":["Department of Bioinformatics, Fraunhofer-Institute for Algorithms and Scientific Computing (SCAI), 53754 Sankt Augustin, Germany","Department of Virtual Material Design, Fraunhofer-Institute for Algorithms and Scientific Computing (SCAI), 53754 Sankt Augustin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Bioinformatics, Fraunhofer-Institute for Algorithms and Scientific Computing (SCAI), 53754 Sankt Augustin, Germany","institution_ids":["https://openalex.org/I4210098248"]},{"raw_affiliation_string":"Department of Virtual Material Design, Fraunhofer-Institute for Algorithms and Scientific Computing (SCAI), 53754 Sankt Augustin, Germany","institution_ids":["https://openalex.org/I4210098248"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023108894","display_name":"Katurah L. Klein","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I131221577","display_name":"Bucknell University","ror":"https://ror.org/00fc1qt65","country_code":"US","type":"education","lineage":["https://openalex.org/I131221577"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Katurah Klein","raw_affiliation_strings":["Dean\u2019s Office, College of Arts and Sciences, and Department of Chemistry, Bucknell University, Lewisburg, PA 17837, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dean\u2019s Office, College of Arts and Sciences, and Department of Chemistry, Bucknell University, Lewisburg, PA 17837, United States","institution_ids":["https://openalex.org/I131221577"]}]},{"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/I131221577","display_name":"Bucknell University","ror":"https://ror.org/00fc1qt65","country_code":"US","type":"education","lineage":["https://openalex.org/I131221577"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"George C. Shields","raw_affiliation_strings":["Dean\u2019s Office, College of Arts and Sciences, and Department of Chemistry, Bucknell University, Lewisburg, PA 17837, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dean\u2019s Office, College of Arts and Sciences, and Department of Chemistry, Bucknell University, Lewisburg, PA 17837, United States","institution_ids":["https://openalex.org/I131221577"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5000728064","https://openalex.org/A5052474010"],"corresponding_institution_ids":["https://openalex.org/I131221577","https://openalex.org/I4210098248"],"apc_list":{"value":3870,"currency":"USD","value_usd":3870},"apc_paid":null,"fwci":1.5422,"has_fulltext":false,"cited_by_count":15,"citation_normalized_percentile":{"value":0.82033446,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"1021","issue":null,"first_page":"240","last_page":"248"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.8657000064849854,"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":0.8657000064849854,"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":0.0892999991774559,"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/T12202","display_name":"nanoparticles nucleation surface interactions","score":0.01489999983459711,"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/cluster-structure","display_name":"cluster structure","score":0.699999988079071},{"id":"https://openalex.org/keywords/cluster-stability","display_name":"cluster stability","score":0.6570000052452087},{"id":"https://openalex.org/keywords/isomer-stability","display_name":"isomer stability","score":0.6919999718666077},{"id":"https://openalex.org/keywords/zero-point-vibrational-energy","display_name":"zero-point vibrational energy","score":0.8519999980926514},{"id":"https://openalex.org/keywords/entropic-effects","display_name":"entropic effects","score":0.7739999890327454},{"id":"https://openalex.org/keywords/temperature-dependence","display_name":"temperature dependence","score":0.746999979019165},{"id":"https://openalex.org/keywords/infrared-spectra","display_name":"infrared spectra","score":0.5680000185966492}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.9170349836349487},{"id":"https://openalex.org/C53104380","wikidata":"https://www.wikidata.org/wiki/Q4327971","display_name":"Zero-point energy","level":2,"score":0.5994817018508911},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5525165796279907},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.5439351797103882},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5425442457199097},{"id":"https://openalex.org/C3288061","wikidata":"https://www.wikidata.org/wiki/Q161064","display_name":"Enthalpy","level":2,"score":0.5215275883674622},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5095189213752747},{"id":"https://openalex.org/C146477669","wikidata":"https://www.wikidata.org/wiki/Q334631","display_name":"Gibbs free energy","level":2,"score":0.48051580786705017},{"id":"https://openalex.org/C29563950","wikidata":"https://www.wikidata.org/wiki/Q183410","display_name":"Thermochemistry","level":2,"score":0.4334181547164917},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.42976823449134827},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.40367865562438965},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.341575026512146},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.16056734323501587},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.10581469535827637},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07570111751556396}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1016/j.comptc.2013.07.039","doi":"https://doi.org/10.1016/j.comptc.2013.07.039","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.comptc.2013.07.039","pdf_url":null,"source":{"id":"https://openalex.org/S137947318","display_name":"Computational and Theoretical Chemistry","issn_l":"2210-271X","issn":["2210-271X","2210-2728"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","jufo-1","norway-1","poland-40","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computational and Theoretical Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:digitalcommons.bucknell.edu:fac_journ-1611","doi":null,"is_oa":false,"landing_page_url":"https://digitalcommons.bucknell.edu/fac_journ/535","pdf_url":null,"source":{"id":"https://openalex.org/S4377196650","display_name":"Bucknell Digital Commons (Bucknell University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I131221577","host_organization_name":"Bucknell University","host_organization_lineage":["https://openalex.org/I131221577"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Faculty Journal Articles","raw_type":"text"},{"id":"pmh:oai:scholarexchange.furman.edu:chm-citations-1369","doi":null,"is_oa":false,"landing_page_url":"https://scholarexchange.furman.edu/chm-citations/369","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"},{"id":"pmh:oai:pub.h-brs.de:5489","doi":null,"is_oa":false,"landing_page_url":"https://pub.h-brs.de/frontdoor/index/index/docId/5489","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 2210-271X","raw_type":"article"},{"id":"pmh:oai:publica.fraunhofer.de:publica/233888","doi":null,"is_oa":false,"landing_page_url":"https://publica.fraunhofer.de/handle/publica/233888","pdf_url":null,"source":{"id":"https://openalex.org/S4306400318","display_name":"Fraunhofer-Publica (Fraunhofer-Gesellschaft)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4923324","host_organization_name":"Fraunhofer-Gesellschaft","host_organization_lineage":["https://openalex.org/I4923324"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"journal article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320309072","display_name":"Bucknell University","ror":"https://ror.org/00fc1qt65"},{"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":110,"referenced_works":["https://openalex.org/W602182483","https://openalex.org/W1552740639","https://openalex.org/W1576668315","https://openalex.org/W1580534721","https://openalex.org/W1593633741","https://openalex.org/W1623716530","https://openalex.org/W1637580613","https://openalex.org/W1965435342","https://openalex.org/W1966078827","https://openalex.org/W1966780484","https://openalex.org/W1969232586","https://openalex.org/W1972378323","https://openalex.org/W1972862231","https://openalex.org/W1972946703","https://openalex.org/W1973749462","https://openalex.org/W1976753573","https://openalex.org/W1979039088","https://openalex.org/W1979206729","https://openalex.org/W1981097146","https://openalex.org/W1981225934","https://openalex.org/W1982014040","https://openalex.org/W1984990568","https://openalex.org/W1985318737","https://openalex.org/W1985459633","https://openalex.org/W1990361390","https://openalex.org/W1991163614","https://openalex.org/W1991715306","https://openalex.org/W1993077801","https://openalex.org/W1994338206","https://openalex.org/W1994732149","https://openalex.org/W1997162984","https://openalex.org/W2002466335","https://openalex.org/W2003417891","https://openalex.org/W2006013395","https://openalex.org/W2007144018","https://openalex.org/W2007610872","https://openalex.org/W2007879575","https://openalex.org/W2013416944","https://openalex.org/W2013738595","https://openalex.org/W2014306916","https://openalex.org/W2015902804","https://openalex.org/W2016634757","https://openalex.org/W2016830934","https://openalex.org/W2018241223","https://openalex.org/W2023628624","https://openalex.org/W2024726841","https://openalex.org/W2029232852","https://openalex.org/W2034587418","https://openalex.org/W2035687084","https://openalex.org/W2036488270","https://openalex.org/W2037299305","https://openalex.org/W2038762838","https://openalex.org/W2040771733","https://openalex.org/W2041325516","https://openalex.org/W2043620300","https://openalex.org/W2044940178","https://openalex.org/W2045103434","https://openalex.org/W2057463598","https://openalex.org/W2058560683","https://openalex.org/W2060913460","https://openalex.org/W2067718414","https://openalex.org/W2069006374","https://openalex.org/W2069077840","https://openalex.org/W2073351139","https://openalex.org/W2073704659","https://openalex.org/W2073843097","https://openalex.org/W2074704062","https://openalex.org/W2077356417","https://openalex.org/W2078613814","https://openalex.org/W2080378489","https://openalex.org/W2082099626","https://openalex.org/W2082507509","https://openalex.org/W2085355136","https://openalex.org/W2090360531","https://openalex.org/W2091662703","https://openalex.org/W2096778397","https://openalex.org/W2100503746","https://openalex.org/W2100760113","https://openalex.org/W2104058071","https://openalex.org/W2108741602","https://openalex.org/W2109829474","https://openalex.org/W2114306939","https://openalex.org/W2124954639","https://openalex.org/W2126568963","https://openalex.org/W2128240083","https://openalex.org/W2132334401","https://openalex.org/W2132629607","https://openalex.org/W2135997487","https://openalex.org/W2137364876","https://openalex.org/W2137505006","https://openalex.org/W2139378879","https://openalex.org/W2149622302","https://openalex.org/W2155641750","https://openalex.org/W2158393027","https://openalex.org/W2160425716","https://openalex.org/W2160909665","https://openalex.org/W2164610114","https://openalex.org/W2168033829","https://openalex.org/W2330745262","https://openalex.org/W2330769722","https://openalex.org/W2331300961","https://openalex.org/W2331646337","https://openalex.org/W2583219197","https://openalex.org/W2605300252","https://openalex.org/W2768072658","https://openalex.org/W2952464232","https://openalex.org/W2952506979","https://openalex.org/W3004446777","https://openalex.org/W3005348803","https://openalex.org/W4295199760"],"related_works":["https://openalex.org/W2800077315","https://openalex.org/W2539150284","https://openalex.org/W2031983458","https://openalex.org/W2023360554","https://openalex.org/W2056135994","https://openalex.org/W2759983660","https://openalex.org/W2149622302","https://openalex.org/W2057463598","https://openalex.org/W3097972256","https://openalex.org/W2164174762"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":5},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":1}],"updated_date":"2026-10-30T12:39:25.321706","created_date":"2016-06-24T00:00:00"}
