{"id":"https://openalex.org/W2001662033","doi":"https://doi.org/10.1063/1.476878","title":"Excited states and solvatochromic shifts within a nonequilibrium solvation approach: A new formulation of the integral equation formalism method at the self-consistent field, configuration interaction, and multiconfiguration self-consistent field level","display_name":"Excited states and solvatochromic shifts within a nonequilibrium solvation approach: A new formulation of the integral equation formalism method at the self-consistent field, configuration interaction, and multiconfiguration self-consistent field level","publication_year":1998,"publication_date":"1998-08-15","ids":{"openalex":"https://openalex.org/W2001662033","doi":"https://doi.org/10.1063/1.476878","mag":"2001662033"},"language":"en","primary_location":{"id":"doi:10.1063/1.476878","doi":"https://doi.org/10.1063/1.476878","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.476878","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5041412476","display_name":"Benedetta Mennucci","orcid":"https://orcid.org/0000-0002-4394-0129","observed_orcids":["https://orcid.org/0000-0002-4394-0129"]},"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":"Benedetta Mennucci","raw_affiliation_strings":["Dipartimento di Chimica e Chimica Industriale, Universit\u00e0 di Pisa, via Risorgimento 35, 56126\u2009Pisa, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica e Chimica Industriale, Universit\u00e0 di Pisa, via Risorgimento 35, 56126\u2009Pisa, Italy","institution_ids":["https://openalex.org/I108290504"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053508480","display_name":"Roberto Cammi","orcid":"https://orcid.org/0000-0002-7026-7750","observed_orcids":["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":["Dipartimento di Chimica Generale ed Inorganica, Universit\u00e0 di Parma, viale delle Scienze, 43100\u2009Parma, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica Generale ed Inorganica, Universit\u00e0 di Parma, viale delle Scienze, 43100\u2009Parma, Italy","institution_ids":["https://openalex.org/I124601658"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5108354699","display_name":"Jacopo Tomasi","orcid":null,"observed_orcids":[]},"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, Universit\u00e0 di Pisa, via Risorgimento 35, 56126\u2009Pisa, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica e Chimica Industriale, Universit\u00e0 di Pisa, via Risorgimento 35, 56126\u2009Pisa, Italy","institution_ids":["https://openalex.org/I108290504"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":7.6771,"has_fulltext":false,"cited_by_count":416,"citation_normalized_percentile":{"value":0.98307028,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"109","issue":"7","first_page":"2798","last_page":"2807"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9258000254631042,"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":0.9258000254631042,"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":0.045899998396635056,"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"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.02500000037252903,"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/excited-states","display_name":"excited states","score":0.7990000247955322},{"id":"https://openalex.org/keywords/solvatochromic-shift","display_name":"solvatochromic shift","score":0.902999997138977},{"id":"https://openalex.org/keywords/nonequilibrium-solvation","display_name":"nonequilibrium solvation","score":0.9589999914169312},{"id":"https://openalex.org/keywords/integral-equation-formalism","display_name":"integral equation formalism","score":0.9459999799728394},{"id":"https://openalex.org/keywords/continuum-solvation-models","display_name":"continuum solvent model","score":0.871999979019165},{"id":"https://openalex.org/keywords/mcscf","display_name":"multiconfiguration self-consistent field","score":0.9470000267028809},{"id":"https://openalex.org/keywords/configuration-interaction","display_name":"configuration interaction","score":0.9929999709129333},{"id":"https://openalex.org/keywords/hartree-fock","display_name":"Hartree-Fock","score":0.7940000295639038},{"id":"https://openalex.org/keywords/formaldehyde","display_name":"formaldehyde","score":0.7310000061988831},{"id":"https://openalex.org/keywords/acetaldehyde","display_name":"acetaldehyde","score":1.0},{"id":"https://openalex.org/keywords/acetone","display_name":"acetone","score":0.9909999966621399}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.7969332337379456},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.729608416557312},{"id":"https://openalex.org/C67218372","wikidata":"https://www.wikidata.org/wiki/Q905883","display_name":"Solvatochromism","level":3,"score":0.5991455316543579},{"id":"https://openalex.org/C83581075","wikidata":"https://www.wikidata.org/wiki/Q1361503","display_name":"Excitation","level":2,"score":0.5810526013374329},{"id":"https://openalex.org/C74859849","wikidata":"https://www.wikidata.org/wiki/Q2466686","display_name":"Non-equilibrium thermodynamics","level":2,"score":0.5798240303993225},{"id":"https://openalex.org/C2777529809","wikidata":"https://www.wikidata.org/wiki/Q900672","display_name":"Configuration interaction","level":3,"score":0.4499469995498657},{"id":"https://openalex.org/C64147673","wikidata":"https://www.wikidata.org/wiki/Q6007318","display_name":"Implicit solvation","level":4,"score":0.4351986050605774},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.42033839225769043},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.38847869634628296},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3465540409088135},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.338303804397583},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.15703988075256348}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1063/1.476878","doi":"https://doi.org/10.1063/1.476878","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.476878","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},{"id":"pmh:oai:arpi.unipi.it:11568/204992","doi":null,"is_oa":false,"landing_page_url":"http://hdl.handle.net/11568/204992","pdf_url":null,"source":{"id":"https://openalex.org/S4377196265","display_name":"CINECA IRIS Institutial research information system (University of Pisa)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I108290504","host_organization_name":"University of Pisa","host_organization_lineage":["https://openalex.org/I108290504"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W165518944","https://openalex.org/W590151334","https://openalex.org/W1499074827","https://openalex.org/W1963737263","https://openalex.org/W1980196081","https://openalex.org/W1981019729","https://openalex.org/W1984005243","https://openalex.org/W1988041037","https://openalex.org/W1991792513","https://openalex.org/W1996690026","https://openalex.org/W2001270915","https://openalex.org/W2003073770","https://openalex.org/W2009442770","https://openalex.org/W2015087450","https://openalex.org/W2018283522","https://openalex.org/W2019880052","https://openalex.org/W2019957626","https://openalex.org/W2022950330","https://openalex.org/W2023105251","https://openalex.org/W2030841140","https://openalex.org/W2034722160","https://openalex.org/W2038083805","https://openalex.org/W2055327257","https://openalex.org/W2055459945","https://openalex.org/W2056826824","https://openalex.org/W2058128658","https://openalex.org/W2065409181","https://openalex.org/W2070970172","https://openalex.org/W2072318745","https://openalex.org/W2073391705","https://openalex.org/W2074562847","https://openalex.org/W2077541768","https://openalex.org/W2079999340","https://openalex.org/W2087867880","https://openalex.org/W2087910457","https://openalex.org/W2092803210","https://openalex.org/W2095159220","https://openalex.org/W2095474273","https://openalex.org/W2323942962","https://openalex.org/W4251700026"],"related_works":["https://openalex.org/W7066147391","https://openalex.org/W1966551066","https://openalex.org/W2043322372","https://openalex.org/W2062067986","https://openalex.org/W2046778896","https://openalex.org/W2315393212","https://openalex.org/W2149702002","https://openalex.org/W6987295817","https://openalex.org/W2064202448","https://openalex.org/W4248678685"],"abstract_inverted_index":{"The":[0,23],"effects":[1],"of":[2,13,29,43,90,92,102],"the":[3,11,30,44,74,81,93],"solvation":[4,48],"on":[5],"excited":[6],"states":[7],"are":[8,109],"studied":[9],"in":[10,39,64,107],"framework":[12],"a":[14,27,40,59],"nonequilibrium":[15],"regime":[16],"between":[17],"solute":[18],"and":[19,34,67,85,105],"solvent":[20],"charge":[21],"distributions.":[22],"approach,":[24],"which":[25],"exploits":[26],"separation":[28],"polarization":[31],"into":[32],"slow":[33],"fast":[35],"components,":[36],"is":[37,70],"inserted":[38],"new":[41,56],"formulation":[42],"recently":[45],"developed":[46],"continuum":[47],"model":[49],"known":[50],"as":[51,77,79],"integral":[52],"equation":[53],"formalism.":[54],"This":[55],"version,":[57],"implying":[58],"large":[60],"computational":[61],"gain":[62],"both":[63],"time":[65],"consuming":[66],"memory":[68],"occupation,":[69],"here":[71],"implemented":[72],"at":[73,80],"Hartree\u2013Fock":[75],"level":[76],"well":[78],"multiconfiguration":[82],"self-consistent":[83],"field":[84],"configuration":[86],"interaction":[87],"levels.":[88],"Examples":[89],"application":[91],"method":[94],"to":[95],"solvatochromic":[96],"shifts":[97],"for":[98],"low-lying":[99],"excitation":[100],"energies":[101],"formaldehyde,":[103],"acetaldehyde,":[104],"acetone":[106],"water":[108],"shown.":[110]},"counts_by_year":[{"year":2026,"cited_by_count":11},{"year":2025,"cited_by_count":14},{"year":2024,"cited_by_count":19},{"year":2023,"cited_by_count":14},{"year":2022,"cited_by_count":15},{"year":2021,"cited_by_count":15},{"year":2020,"cited_by_count":19},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":13},{"year":2017,"cited_by_count":6},{"year":2016,"cited_by_count":10},{"year":2015,"cited_by_count":14},{"year":2014,"cited_by_count":18},{"year":2013,"cited_by_count":16},{"year":2012,"cited_by_count":12}],"updated_date":"2026-11-13T13:42:25.865203","created_date":"2016-06-24T00:00:00"}