{"id":"https://openalex.org/W2007862214","doi":"https://doi.org/10.1002/jcc.540160311","title":"An application of the reaction field theory to hydrated metal cations in the framework of the MNDO, AM1, and PM3 methods","display_name":"An application of the reaction field theory to hydrated metal cations in the framework of the MNDO, AM1, and PM3 methods","publication_year":1995,"publication_date":"1995-03-01","ids":{"openalex":"https://openalex.org/W2007862214","doi":"https://doi.org/10.1002/jcc.540160311","mag":"2007862214"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540160311","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160311","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"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/A5030074986","display_name":"Takao Furuki","orcid":null},"institutions":[{"id":"https://openalex.org/I114531698","display_name":"Tokyo Institute of Technology","ror":"https://ror.org/0112mx960","country_code":"JP","type":"education","lineage":["https://openalex.org/I114531698"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Takao Furuki","raw_affiliation_strings":["Department of Biomolecular Engineering, Tokyo Institute of Technology, 4259 Nagatsuta-cho\u0302, Midori-ku, Yokohama, Kanagawa 227, Japan","Department of Biomolecular Engineering, Tokyo Institute of Technology, 4259 Nagatsuta-ch\u00f4, Midori-ku, Yokohama, Kanagawa 227, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Biomolecular Engineering, Tokyo Institute of Technology, 4259 Nagatsuta-cho\u0302, Midori-ku, Yokohama, Kanagawa 227, Japan","institution_ids":["https://openalex.org/I114531698"]},{"raw_affiliation_string":"Department of Biomolecular Engineering, Tokyo Institute of Technology, 4259 Nagatsuta-ch\u00f4, Midori-ku, Yokohama, Kanagawa 227, Japan","institution_ids":["https://openalex.org/I114531698"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101413928","display_name":"Minoru Sakurai","orcid":"https://orcid.org/0000-0003-3446-7162"},"institutions":[{"id":"https://openalex.org/I114531698","display_name":"Tokyo Institute of Technology","ror":"https://ror.org/0112mx960","country_code":"JP","type":"education","lineage":["https://openalex.org/I114531698"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Minoru Sakurai","raw_affiliation_strings":["Department of Biomolecular Engineering, Tokyo Institute of Technology, 4259 Nagatsuta-cho\u0302, Midori-ku, Yokohama, Kanagawa 227, Japan","Department of Biomolecular Engineering, Tokyo Institute of Technology, 4259 Nagatsuta-ch\u00f4, Midori-ku, Yokohama, Kanagawa 227, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Biomolecular Engineering, Tokyo Institute of Technology, 4259 Nagatsuta-cho\u0302, Midori-ku, Yokohama, Kanagawa 227, Japan","institution_ids":["https://openalex.org/I114531698"]},{"raw_affiliation_string":"Department of Biomolecular Engineering, Tokyo Institute of Technology, 4259 Nagatsuta-ch\u00f4, Midori-ku, Yokohama, Kanagawa 227, Japan","institution_ids":["https://openalex.org/I114531698"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5109959737","display_name":"Yoshio Inoue","orcid":null},"institutions":[{"id":"https://openalex.org/I114531698","display_name":"Tokyo Institute of Technology","ror":"https://ror.org/0112mx960","country_code":"JP","type":"education","lineage":["https://openalex.org/I114531698"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Yoshio Inoue","raw_affiliation_strings":["Department of Biomolecular Engineering, Tokyo Institute of Technology, 4259 Nagatsuta-cho\u0302, Midori-ku, Yokohama, Kanagawa 227, Japan","Department of Biomolecular Engineering, Tokyo Institute of Technology, 4259 Nagatsuta-ch\u00f4, Midori-ku, Yokohama, Kanagawa 227, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Biomolecular Engineering, Tokyo Institute of Technology, 4259 Nagatsuta-cho\u0302, Midori-ku, Yokohama, Kanagawa 227, Japan","institution_ids":["https://openalex.org/I114531698"]},{"raw_affiliation_string":"Department of Biomolecular Engineering, Tokyo Institute of Technology, 4259 Nagatsuta-ch\u00f4, Midori-ku, Yokohama, Kanagawa 227, Japan","institution_ids":["https://openalex.org/I114531698"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5101413928"],"corresponding_institution_ids":["https://openalex.org/I114531698"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":2.9869,"has_fulltext":false,"cited_by_count":18,"citation_normalized_percentile":{"value":0.90903376,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"16","issue":"3","first_page":"378","last_page":"384"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9994999766349792,"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":0.9994999766349792,"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/T10192","display_name":"Catalytic Processes in Materials Science","score":0.9980999827384949,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11825","display_name":"Catalysis and Oxidation Reactions","score":0.996999979019165,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/mndo","display_name":"MNDO","score":0.9742236733436584},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.6275529861450195},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.6060010194778442},{"id":"https://openalex.org/keywords/metal","display_name":"Metal","score":0.5964659452438354},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4369882643222809},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.16242441534996033},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.15584450960159302},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.10566717386245728},{"id":"https://openalex.org/keywords/pure-mathematics","display_name":"Pure mathematics","score":0.04410526156425476}],"concepts":[{"id":"https://openalex.org/C2778153843","wikidata":"https://www.wikidata.org/wiki/Q6716898","display_name":"MNDO","level":3,"score":0.9742236733436584},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.6275529861450195},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.6060010194778442},{"id":"https://openalex.org/C544153396","wikidata":"https://www.wikidata.org/wiki/Q11426","display_name":"Metal","level":2,"score":0.5964659452438354},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4369882643222809},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.16242441534996033},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.15584450960159302},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.10566717386245728},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.04410526156425476}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540160311","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160311","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":28,"referenced_works":["https://openalex.org/W1550851167","https://openalex.org/W1964719451","https://openalex.org/W1967001439","https://openalex.org/W1969912980","https://openalex.org/W1976106600","https://openalex.org/W1982353940","https://openalex.org/W1984837049","https://openalex.org/W1999703780","https://openalex.org/W2014416110","https://openalex.org/W2032642369","https://openalex.org/W2047907057","https://openalex.org/W2050445589","https://openalex.org/W2058017785","https://openalex.org/W2058128658","https://openalex.org/W2058819402","https://openalex.org/W2060671473","https://openalex.org/W2061545818","https://openalex.org/W2062849896","https://openalex.org/W2062878134","https://openalex.org/W2066520163","https://openalex.org/W2067071816","https://openalex.org/W2069456714","https://openalex.org/W2073538696","https://openalex.org/W2075863133","https://openalex.org/W2077973224","https://openalex.org/W2127336290","https://openalex.org/W2184964647","https://openalex.org/W2950295621"],"related_works":["https://openalex.org/W2041628632","https://openalex.org/W1994111383","https://openalex.org/W2952212865","https://openalex.org/W1968518458","https://openalex.org/W2068533979","https://openalex.org/W2088397806","https://openalex.org/W2070805063","https://openalex.org/W1993957464","https://openalex.org/W2606673479","https://openalex.org/W1979689845"],"abstract_inverted_index":{"Abstract":[0],"A":[1],"reaction":[2],"field":[3],"theory,":[4],"combined":[5],"with":[6,52,71,101],"the":[7,65,68,72,75,79,83,89,102],"MNDO,":[8],"AM1,":[9],"and":[10,46,82],"PM3":[11],"molecular":[12],"orbital":[13],"methods,":[14],"was":[15,28,50],"applied":[16],"to":[17],"hydration":[18,26,95],"phenomena":[19],"of":[20,64,85,109],"metal":[21,110],"cationic":[22,111],"species.":[23,112],"The":[24],"first":[25],"shell":[27],"treated":[29],"explicitly":[30],"by":[31,115],"using":[32],"a":[33,53,62,92],"supermolecular":[34],"model,":[35],"[":[36],"M":[37],"(H":[38],"2":[39],"O)":[40],"n":[41],"]":[42],"m":[43],"+":[44],",":[45],"its":[47],"surrounding":[48],"medium":[49],"described":[51],"continuum":[54],"dielectric.":[55],"Hydration":[56],"free":[57],"energies":[58,96],"were":[59,97],"evaluated":[60],"as":[61],"sum":[63],"contributions":[66],"from":[67],"electrostatic":[69],"interaction":[70],"bulk":[73],"medium,":[74],"hydrated":[76],"cluster":[77],"formation,":[78,81],"cavity":[80],"vaporization":[84],"water":[86],"molecules":[87],"forming":[88],"cluster.":[90],"As":[91],"whole,":[93],"calculated":[94],"in":[98],"good":[99],"agreement":[100],"corresponding":[103],"experimental":[104],"data":[105],"over":[106],"various":[107],"kinds":[108],"\u00a9":[113],"1995":[114],"John":[116],"Wiley":[117],"&amp;":[118],"Sons,":[119],"Inc.":[120]},"counts_by_year":[{"year":2016,"cited_by_count":1}],"updated_date":"2026-01-15T23:16:33.117629","created_date":"2025-10-10T00:00:00"}
