{"id":"https://openalex.org/W1987702006","doi":"https://doi.org/10.1002/(sici)1096-987x(199803)19:4<404::aid-jcc3>3.0.co;2-w","title":"Geometry optimization of molecular structures in solution by the polarizable continuum model","display_name":"Geometry optimization of molecular structures in solution by the polarizable continuum model","publication_year":1998,"publication_date":"1998-03-01","ids":{"openalex":"https://openalex.org/W1987702006","doi":"https://doi.org/10.1002/(sici)1096-987x(199803)19:4<404::aid-jcc3>3.0.co;2-w","mag":"1987702006"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199803)19:4<404::aid-jcc3>3.0.co;2-w","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199803)19:4<404::aid-jcc3>3.0.co;2-w","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/A5083221636","display_name":"Vincenzo Barone","orcid":"https://orcid.org/0000-0001-6420-4107"},"institutions":[{"id":"https://openalex.org/I71267560","display_name":"University of Naples Federico II","ror":"https://ror.org/05290cv24","country_code":"IT","type":"education","lineage":["https://openalex.org/I71267560"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Vincenzo Barone","raw_affiliation_strings":["Dipartimento di Chimica Universita\u0300 Federico II, I-80134 Napoli, Italy","Dipartimento di Chimica Universit\u00e0 Federico II, I\u201080134 Napoli, Italy"],"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica Universita\u0300 Federico II, I-80134 Napoli, Italy","institution_ids":["https://openalex.org/I71267560"]},{"raw_affiliation_string":"Dipartimento di Chimica Universit\u00e0 Federico II, I\u201080134 Napoli, Italy","institution_ids":["https://openalex.org/I71267560"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014812009","display_name":"Maurizio Cossi","orcid":"https://orcid.org/0000-0002-1817-9008"},"institutions":[{"id":"https://openalex.org/I71267560","display_name":"University of Naples Federico II","ror":"https://ror.org/05290cv24","country_code":"IT","type":"education","lineage":["https://openalex.org/I71267560"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Maurizio Cossi","raw_affiliation_strings":["Dipartimento di Chimica Universita\u0300 Federico II, I-80134 Napoli, Italy","Dipartimento di Chimica Universit\u00e0 Federico II, I\u201080134 Napoli, Italy"],"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica Universita\u0300 Federico II, I-80134 Napoli, Italy","institution_ids":["https://openalex.org/I71267560"]},{"raw_affiliation_string":"Dipartimento di Chimica Universit\u00e0 Federico II, I\u201080134 Napoli, Italy","institution_ids":["https://openalex.org/I71267560"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5108354699","display_name":"Jacopo Tomasi","orcid":null},"institutions":[{"id":"https://openalex.org/I108290504","display_name":"University of Pisa","ror":"https://ror.org/03ad39j10","country_code":"IT","type":"education","lineage":["https://openalex.org/I108290504"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Jacopo Tomasi","raw_affiliation_strings":["Dipartimento di Chimica e Chimica Industriale, Universita\u0300 di Pisa, 56124 Pisa, Italy","Dipartimento di Chimica e Chimica Industriale Universita di Pisa, 56124 Pisa, Italy"],"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica e Chimica Industriale, Universita\u0300 di Pisa, 56124 Pisa, Italy","institution_ids":["https://openalex.org/I108290504"]},{"raw_affiliation_string":"Dipartimento di Chimica e Chimica Industriale Universita di Pisa, 56124 Pisa, Italy","institution_ids":["https://openalex.org/I108290504"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5083221636"],"corresponding_institution_ids":["https://openalex.org/I71267560"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":23.7346,"has_fulltext":false,"cited_by_count":1687,"citation_normalized_percentile":{"value":0.99844732,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"19","issue":"4","first_page":"404","last_page":"417"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9997000098228455,"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":0.9997000098228455,"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":0.9997000098228455,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.9994999766349792,"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/polarizable-continuum-model","display_name":"Polarizable continuum model","score":0.8103951215744019},{"id":"https://openalex.org/keywords/open-shell","display_name":"Open shell","score":0.5824745893478394},{"id":"https://openalex.org/keywords/polarizability","display_name":"Polarizability","score":0.5761421322822571},{"id":"https://openalex.org/keywords/spheres","display_name":"SPHERES","score":0.5240828394889832},{"id":"https://openalex.org/keywords/relaxation","display_name":"Relaxation (psychology)","score":0.4882814884185791},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4282892346382141},{"id":"https://openalex.org/keywords/energy-minimization","display_name":"Energy minimization","score":0.42556095123291016},{"id":"https://openalex.org/keywords/surface","display_name":"Surface (topology)","score":0.42180371284484863},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3903349041938782},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.38804763555526733},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.363333135843277},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.3620147407054901},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.3412162661552429},{"id":"https://openalex.org/keywords/classical-mechanics","display_name":"Classical mechanics","score":0.3258001506328583},{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.28061869740486145},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.2675344944000244},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.26383769512176514},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.23040986061096191}],"concepts":[{"id":"https://openalex.org/C2776122248","wikidata":"https://www.wikidata.org/wiki/Q3510715","display_name":"Polarizable continuum model","level":4,"score":0.8103951215744019},{"id":"https://openalex.org/C37649677","wikidata":"https://www.wikidata.org/wiki/Q53859","display_name":"Open shell","level":2,"score":0.5824745893478394},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.5761421322822571},{"id":"https://openalex.org/C72422203","wikidata":"https://www.wikidata.org/wiki/Q7392545","display_name":"SPHERES","level":2,"score":0.5240828394889832},{"id":"https://openalex.org/C2776029896","wikidata":"https://www.wikidata.org/wiki/Q3935810","display_name":"Relaxation (psychology)","level":2,"score":0.4882814884185791},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4282892346382141},{"id":"https://openalex.org/C14961307","wikidata":"https://www.wikidata.org/wiki/Q5377176","display_name":"Energy minimization","level":2,"score":0.42556095123291016},{"id":"https://openalex.org/C2776799497","wikidata":"https://www.wikidata.org/wiki/Q484298","display_name":"Surface (topology)","level":2,"score":0.42180371284484863},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3903349041938782},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.38804763555526733},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.363333135843277},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.3620147407054901},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3412162661552429},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.3258001506328583},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.28061869740486145},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2675344944000244},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.26383769512176514},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.23040986061096191},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.0},{"id":"https://openalex.org/C1276947","wikidata":"https://www.wikidata.org/wiki/Q333","display_name":"Astronomy","level":1,"score":0.0},{"id":"https://openalex.org/C77805123","wikidata":"https://www.wikidata.org/wiki/Q161272","display_name":"Social psychology","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199803)19:4<404::aid-jcc3>3.0.co;2-w","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199803)19:4<404::aid-jcc3>3.0.co;2-w","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"},{"id":"pmh:oai:ricerca.sns.it:11384/2223","is_oa":false,"landing_page_url":"http://hdl.handle.net/11384/2223","pdf_url":null,"source":{"id":"https://openalex.org/S7407050981","display_name":"Scuola Normale Superiore di Pisa","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"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":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.44999998807907104}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":84,"referenced_works":["https://openalex.org/W1558734575","https://openalex.org/W1822618637","https://openalex.org/W1963737263","https://openalex.org/W1964017432","https://openalex.org/W1965737335","https://openalex.org/W1966079902","https://openalex.org/W1967871715","https://openalex.org/W1968804783","https://openalex.org/W1971275758","https://openalex.org/W1971795979","https://openalex.org/W1972858720","https://openalex.org/W1974795700","https://openalex.org/W1976032463","https://openalex.org/W1977886807","https://openalex.org/W1979838384","https://openalex.org/W1983348565","https://openalex.org/W1992848698","https://openalex.org/W1994256169","https://openalex.org/W1994427946","https://openalex.org/W1995042715","https://openalex.org/W1996958441","https://openalex.org/W1997108270","https://openalex.org/W1999797546","https://openalex.org/W2002306906","https://openalex.org/W2004303971","https://openalex.org/W2004686442","https://openalex.org/W2013316617","https://openalex.org/W2016313123","https://openalex.org/W2019516502","https://openalex.org/W2021502908","https://openalex.org/W2021908562","https://openalex.org/W2023028199","https://openalex.org/W2023105251","https://openalex.org/W2025830147","https://openalex.org/W2027815611","https://openalex.org/W2029325972","https://openalex.org/W2029581677","https://openalex.org/W2029867653","https://openalex.org/W2031429715","https://openalex.org/W2032078662","https://openalex.org/W2032601843","https://openalex.org/W2032718131","https://openalex.org/W2037258917","https://openalex.org/W2041599061","https://openalex.org/W2041893866","https://openalex.org/W2042235729","https://openalex.org/W2043454078","https://openalex.org/W2045090001","https://openalex.org/W2045371864","https://openalex.org/W2049641982","https://openalex.org/W2051361042","https://openalex.org/W2055171649","https://openalex.org/W2055639835","https://openalex.org/W2057815662","https://openalex.org/W2058644246","https://openalex.org/W2061886695","https://openalex.org/W2063806266","https://openalex.org/W2065756075","https://openalex.org/W2067769676","https://openalex.org/W2068759706","https://openalex.org/W2073637781","https://openalex.org/W2073752362","https://openalex.org/W2074442482","https://openalex.org/W2075319961","https://openalex.org/W2075366024","https://openalex.org/W2092803210","https://openalex.org/W2094642658","https://openalex.org/W2095474273","https://openalex.org/W2097554855","https://openalex.org/W2113056427","https://openalex.org/W2133524519","https://openalex.org/W2134427214","https://openalex.org/W2134442115","https://openalex.org/W2139132850","https://openalex.org/W2143981217","https://openalex.org/W2148284063","https://openalex.org/W2149469850","https://openalex.org/W2158810699","https://openalex.org/W2164168511","https://openalex.org/W2164318957","https://openalex.org/W2346640580","https://openalex.org/W2627054538","https://openalex.org/W4239690174","https://openalex.org/W4242756748"],"related_works":["https://openalex.org/W2169925204","https://openalex.org/W3154110438","https://openalex.org/W2022139008","https://openalex.org/W2150263332","https://openalex.org/W2093608265","https://openalex.org/W4236106088","https://openalex.org/W2561438725","https://openalex.org/W2119429176","https://openalex.org/W787176474","https://openalex.org/W1983522105"],"abstract_inverted_index":{"A":[0],"new":[1],"implementation":[2],"of":[3,43,70,79,87],"analytical":[4],"gradients":[5,31],"for":[6,32,51,67],"the":[7,41,44,77,80,85],"polarizable":[8],"continuum":[9],"model":[10],"is":[11],"presented,":[12],"which":[13],"allows":[14],"Hartree-Fock":[15],"and":[16,25,30,34,58,82],"density":[17],"functional":[18],"calculations":[19],"taking":[20],"into":[21],"account":[22],"both":[23],"electrostatic":[24],"nonelectrostatic":[26],"contributions":[27],"to":[28,75,83],"energies":[29],"closed":[33],"open":[35],"shell":[36],"systems.":[37],"Simplified":[38],"procedures":[39],"neglecting":[40],"derivatives":[42],"cavity":[45],"surface":[46],"and/or":[47],"using":[48],"single":[49],"spheres":[50],"XHn":[52],"groups":[53],"have":[54],"also":[55],"been":[56,65],"implemented":[57],"tested.":[59],"The":[60],"solvent-induced":[61],"geometry":[62],"relaxation":[63],"has":[64],"studied":[66],"a":[68],"number":[69],"representative":[71],"systems":[72],"in":[73],"order":[74],"test":[76],"efficiency":[78],"procedure":[81],"investigate":[84],"role":[86],"different":[88],"contributions.":[89],"\u00a9":[90],"1998":[91,102],"John":[92],"Wiley":[93],"&":[94],"Sons,":[95],"Inc.":[96],"J":[97],"Comput":[98],"Chem":[99],"19:":[100],"404\u2013417,":[101]},"counts_by_year":[{"year":2026,"cited_by_count":13},{"year":2025,"cited_by_count":46},{"year":2024,"cited_by_count":45},{"year":2023,"cited_by_count":54},{"year":2022,"cited_by_count":67},{"year":2021,"cited_by_count":57},{"year":2020,"cited_by_count":74},{"year":2019,"cited_by_count":84},{"year":2018,"cited_by_count":54},{"year":2017,"cited_by_count":66},{"year":2016,"cited_by_count":63},{"year":2015,"cited_by_count":100},{"year":2014,"cited_by_count":96},{"year":2013,"cited_by_count":86},{"year":2012,"cited_by_count":91}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}