{"id":"https://openalex.org/W2082728002","doi":"https://doi.org/10.1002/jcc.540160103","title":"On the evaluation of the solvent polarization apparent charges in the polarizable continuum model: A new formulation","display_name":"On the evaluation of the solvent polarization apparent charges in the polarizable continuum model: A new formulation","publication_year":1995,"publication_date":"1995-01-01","ids":{"openalex":"https://openalex.org/W2082728002","doi":"https://doi.org/10.1002/jcc.540160103","mag":"2082728002"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540160103","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160103","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/A5079278210","display_name":"E. Laura Coiti\u00f1o","orcid":"https://orcid.org/0000-0002-6214-2413"},"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":"Elena L. Coiti\u00f1o","raw_affiliation_strings":["Dipartimento di Chimica e Chimica Industriale, Universita\u0300 di Pisa, Via Risorgimento, 35, Pisa, I-56100, Italy","Laboratorio de Qui\u0301mica Teo\u0301rica, Instituto de Qui\u0301mica, Facultad de Ciencias, POB 1157, Montevideo 11800, Uruguay"],"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica e Chimica Industriale, Universita\u0300 di Pisa, Via Risorgimento, 35, Pisa, I-56100, Italy","institution_ids":["https://openalex.org/I108290504"]},{"raw_affiliation_string":"Laboratorio de Qui\u0301mica Teo\u0301rica, Instituto de Qui\u0301mica, Facultad de Ciencias, POB 1157, Montevideo 11800, Uruguay","institution_ids":[]}]},{"author_position":"middle","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":true,"raw_author_name":"Jacopo Tomasi","raw_affiliation_strings":["Dipartimento di Chimica e Chimica Industriale, Universita\u0300 di Pisa, Via Risorgimento, 35, Pisa, I-56100, Italy"],"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica e Chimica Industriale, Universita\u0300 di Pisa, Via Risorgimento, 35, Pisa, I-56100, Italy","institution_ids":["https://openalex.org/I108290504"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5053508480","display_name":"Roberto Cammi","orcid":"https://orcid.org/0000-0002-7026-7750"},"institutions":[{"id":"https://openalex.org/I124601658","display_name":"University of Parma","ror":"https://ror.org/02k7wn190","country_code":"IT","type":"education","lineage":["https://openalex.org/I124601658"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Roberto Cammi","raw_affiliation_strings":["Istituto di Chimica Fisica, Universita\u0300 di Parma, Viale delle Scienze, 1, I-43100 Parma, Italy"],"affiliations":[{"raw_affiliation_string":"Istituto di Chimica Fisica, Universita\u0300 di Parma, Viale delle Scienze, 1, I-43100 Parma, Italy","institution_ids":["https://openalex.org/I124601658"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5108354699"],"corresponding_institution_ids":["https://openalex.org/I108290504"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":3.2358,"has_fulltext":false,"cited_by_count":52,"citation_normalized_percentile":{"value":0.92346145,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"16","issue":"1","first_page":"20","last_page":"30"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.996999979019165,"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":0.996999979019165,"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/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9952999949455261,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9945999979972839,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/polarizable-continuum-model","display_name":"Polarizable continuum model","score":0.7473711371421814},{"id":"https://openalex.org/keywords/semiclassical-physics","display_name":"Semiclassical physics","score":0.7012891173362732},{"id":"https://openalex.org/keywords/formalism","display_name":"Formalism (music)","score":0.5999993085861206},{"id":"https://openalex.org/keywords/polarizability","display_name":"Polarizability","score":0.5086122751235962},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.4572851061820984},{"id":"https://openalex.org/keywords/matrix","display_name":"Matrix (chemical analysis)","score":0.44387537240982056},{"id":"https://openalex.org/keywords/solvent","display_name":"Solvent","score":0.4343835115432739},{"id":"https://openalex.org/keywords/applied-mathematics","display_name":"Applied mathematics","score":0.430265873670578},{"id":"https://openalex.org/keywords/polarization","display_name":"Polarization (electrochemistry)","score":0.4148481488227844},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.39043521881103516},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3825664520263672},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3330901861190796},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3318702280521393},{"id":"https://openalex.org/keywords/computational-physics","display_name":"Computational physics","score":0.32217705249786377},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.31139782071113586},{"id":"https://openalex.org/keywords/solvent-effects","display_name":"Solvent effects","score":0.2604520916938782},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.25953158736228943},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.25935548543930054},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.24419209361076355},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.16738846898078918},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.10598593950271606}],"concepts":[{"id":"https://openalex.org/C2776122248","wikidata":"https://www.wikidata.org/wiki/Q3510715","display_name":"Polarizable continuum model","level":4,"score":0.7473711371421814},{"id":"https://openalex.org/C535169671","wikidata":"https://www.wikidata.org/wiki/Q17080006","display_name":"Semiclassical physics","level":3,"score":0.7012891173362732},{"id":"https://openalex.org/C73301696","wikidata":"https://www.wikidata.org/wiki/Q5469984","display_name":"Formalism (music)","level":3,"score":0.5999993085861206},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.5086122751235962},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4572851061820984},{"id":"https://openalex.org/C106487976","wikidata":"https://www.wikidata.org/wiki/Q685816","display_name":"Matrix (chemical analysis)","level":2,"score":0.44387537240982056},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.4343835115432739},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.430265873670578},{"id":"https://openalex.org/C205049153","wikidata":"https://www.wikidata.org/wiki/Q2698605","display_name":"Polarization (electrochemistry)","level":2,"score":0.4148481488227844},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.39043521881103516},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3825664520263672},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3330901861190796},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3318702280521393},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.32217705249786377},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.31139782071113586},{"id":"https://openalex.org/C132439834","wikidata":"https://www.wikidata.org/wiki/Q7559035","display_name":"Solvent effects","level":3,"score":0.2604520916938782},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.25953158736228943},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.25935548543930054},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.24419209361076355},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.16738846898078918},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.10598593950271606},{"id":"https://openalex.org/C558565934","wikidata":"https://www.wikidata.org/wiki/Q2743","display_name":"Musical","level":2,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C153349607","wikidata":"https://www.wikidata.org/wiki/Q36649","display_name":"Visual arts","level":1,"score":0.0},{"id":"https://openalex.org/C142362112","wikidata":"https://www.wikidata.org/wiki/Q735","display_name":"Art","level":0,"score":0.0},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540160103","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160103","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":64,"referenced_works":["https://openalex.org/W1550851167","https://openalex.org/W1964017432","https://openalex.org/W1964719451","https://openalex.org/W1969020102","https://openalex.org/W1969912980","https://openalex.org/W1972038579","https://openalex.org/W1972175538","https://openalex.org/W1978084071","https://openalex.org/W1978976525","https://openalex.org/W1986759868","https://openalex.org/W1987354604","https://openalex.org/W1988613096","https://openalex.org/W1992378478","https://openalex.org/W1999703780","https://openalex.org/W2002855776","https://openalex.org/W2003542620","https://openalex.org/W2007464721","https://openalex.org/W2008813502","https://openalex.org/W2010920998","https://openalex.org/W2019881324","https://openalex.org/W2019957626","https://openalex.org/W2020002894","https://openalex.org/W2028462745","https://openalex.org/W2028737982","https://openalex.org/W2031145826","https://openalex.org/W2035575107","https://openalex.org/W2037117988","https://openalex.org/W2037295961","https://openalex.org/W2039665613","https://openalex.org/W2045082479","https://openalex.org/W2050858128","https://openalex.org/W2052797351","https://openalex.org/W2058128658","https://openalex.org/W2058470186","https://openalex.org/W2058713383","https://openalex.org/W2060671473","https://openalex.org/W2062849896","https://openalex.org/W2062878134","https://openalex.org/W2066520163","https://openalex.org/W2066731622","https://openalex.org/W2067071816","https://openalex.org/W2069456714","https://openalex.org/W2072495059","https://openalex.org/W2073232791","https://openalex.org/W2074442482","https://openalex.org/W2081002926","https://openalex.org/W2082810775","https://openalex.org/W2083547109","https://openalex.org/W2087730251","https://openalex.org/W2095229878","https://openalex.org/W2095474273","https://openalex.org/W2097554855","https://openalex.org/W2109196972","https://openalex.org/W2118516539","https://openalex.org/W2145751768","https://openalex.org/W2147337366","https://openalex.org/W2149474947","https://openalex.org/W2158810699","https://openalex.org/W2159687093","https://openalex.org/W2163906551","https://openalex.org/W2169655552","https://openalex.org/W3005081750","https://openalex.org/W3005378833","https://openalex.org/W4245745376"],"related_works":["https://openalex.org/W4287813962","https://openalex.org/W3018725393","https://openalex.org/W2169925204","https://openalex.org/W2017697891","https://openalex.org/W2034836031","https://openalex.org/W1982439410","https://openalex.org/W4287375354","https://openalex.org/W2950230136","https://openalex.org/W1964726280","https://openalex.org/W2087652749"],"abstract_inverted_index":{"Abstract":[0],"A":[1],"new":[2],"formulation":[3,51],"(CLS\u2010PCM)":[4],"for":[5,82,93,108],"the":[6,9,14,17,24,36,42,54,76,79,87,99,123,128,131,145],"calculation":[7],"of":[8,16,23,35,41,53,78,89,96,101,118,122,130,144],"apparent":[10],"surface":[11],"charges":[12],"in":[13,137],"framework":[15],"ab":[18],"initio":[19],"polarizable":[20],"continuum":[21],"model":[22],"solvent":[25],"(PCM)":[26],"is":[27,31,91],"introduced.":[28],"Its":[29],"performance":[30],"compared":[32],"with":[33,47,75,139],"that":[34],"original":[37],"iterative":[38],"version":[39],"(ITER\u2010PCM)":[40],"method":[43],"as":[44,46],"well":[45],"a":[48],"matricial":[49],"alternative":[50],"(matrix\u2010BEM\u2010PCM)":[52],"same":[55],"problem.":[56],"Both":[57],"CLS\u2010PCM":[58],"and":[59,84,120],"matrix\u2010BEM\u2010PCM":[60,90],"have":[61],"shown":[62],"to":[63],"be":[64],"computationally":[65,104],"more":[66,105,132],"efficient":[67],"than":[68],"ITER\u2010PCM":[69],"without":[70],"presenting":[71],"any":[72],"problems":[73],"associated":[74],"convergence":[77],"process.":[80],"Although":[81],"small":[83],"medium\u2010size":[85],"solutes":[86,95],"use":[88,100,129],"recommended,":[92],"neutral":[94],"larger":[97],"size":[98],"CLS2":[102],"becomes":[103],"convenient.":[106],"Finally,":[107],"very":[109],"large\u2010size":[110],"systems,":[111],"compromise":[112],"between":[113],"matrix":[114],"storage":[115],"requirements,":[116],"time":[117],"calculation,":[119],"exactness":[121],"results":[124],"may":[125],"make":[126],"preferable":[127],"approximate":[133],"CLS1":[134],"formalism,":[135],"possibly":[136],"conjunction":[138],"semiempirical":[140],"or":[141],"semiclassical":[142],"descriptions":[143],"solute.":[146],"\u00a9":[147],"1995":[148],"by":[149],"John":[150],"Wiley":[151],"&amp;":[152],"Sons,":[153],"Inc.":[154]},"counts_by_year":[{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
