{"id":"https://openalex.org/W2052858136","doi":"https://doi.org/10.1063/1.1635355","title":"A self-consistent reaction field model of solvation using distributed multipoles. I. Energy and energy derivatives","display_name":"A self-consistent reaction field model of solvation using distributed multipoles. I. Energy and energy derivatives","publication_year":2004,"publication_date":"2004-01-25","ids":{"openalex":"https://openalex.org/W2052858136","doi":"https://doi.org/10.1063/1.1635355","mag":"2052858136","pmid":"https://pubmed.ncbi.nlm.nih.gov/15268373"},"language":"en","primary_location":{"id":"doi:10.1063/1.1635355","doi":"https://doi.org/10.1063/1.1635355","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.1635355","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","pubmed"],"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/A5113615517","display_name":"Daniel Rinaldi","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4405264217","display_name":"Universit\u00e9 Henri Poincar\u00e9","ror":"https://ror.org/019wrwh65","country_code":"FR","type":"education","lineage":["https://openalex.org/I4405264217","https://openalex.org/I90183372"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Daniel Rinaldi","raw_affiliation_strings":["Equipe de Chimie et Biochimie Th\u00e9oriques, UMR 7565 CNRS-Universit\u00e9 Henri Poincar\u00e9, Nancy I, BP 239, F-54506\u2009Nancy-Vandoeuvre, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Equipe de Chimie et Biochimie Th\u00e9oriques, UMR 7565 CNRS-Universit\u00e9 Henri Poincar\u00e9, Nancy I, BP 239, F-54506\u2009Nancy-Vandoeuvre, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4405264217"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062858493","display_name":"Alain Bouchy","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4405264217","display_name":"Universit\u00e9 Henri Poincar\u00e9","ror":"https://ror.org/019wrwh65","country_code":"FR","type":"education","lineage":["https://openalex.org/I4405264217","https://openalex.org/I90183372"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Alain Bouchy","raw_affiliation_strings":["Equipe de Chimie et Biochimie Th\u00e9oriques, UMR 7565 CNRS-Universit\u00e9 Henri Poincar\u00e9, Nancy I, BP 239, F-54506\u2009Nancy-Vandoeuvre, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Equipe de Chimie et Biochimie Th\u00e9oriques, UMR 7565 CNRS-Universit\u00e9 Henri Poincar\u00e9, Nancy I, BP 239, F-54506\u2009Nancy-Vandoeuvre, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4405264217"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110824792","display_name":"Jean\u2010Louis Rivail","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4405264217","display_name":"Universit\u00e9 Henri Poincar\u00e9","ror":"https://ror.org/019wrwh65","country_code":"FR","type":"education","lineage":["https://openalex.org/I4405264217","https://openalex.org/I90183372"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Jean-Louis Rivail","raw_affiliation_strings":["Equipe de Chimie et Biochimie Th\u00e9oriques, UMR 7565 CNRS-Universit\u00e9 Henri Poincar\u00e9, Nancy I, BP 239, F-54506\u2009Nancy-Vandoeuvre, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Equipe de Chimie et Biochimie Th\u00e9oriques, UMR 7565 CNRS-Universit\u00e9 Henri Poincar\u00e9, Nancy I, BP 239, F-54506\u2009Nancy-Vandoeuvre, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4405264217"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5057330403","display_name":"Val\u00e9rie Dillet","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4405264217","display_name":"Universit\u00e9 Henri Poincar\u00e9","ror":"https://ror.org/019wrwh65","country_code":"FR","type":"education","lineage":["https://openalex.org/I4405264217","https://openalex.org/I90183372"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Valerie Dillet","raw_affiliation_strings":["Equipe de Chimie et Biochimie Th\u00e9oriques, UMR 7565 CNRS-Universit\u00e9 Henri Poincar\u00e9, Nancy I, BP 239, F-54506\u2009Nancy-Vandoeuvre, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Equipe de Chimie et Biochimie Th\u00e9oriques, UMR 7565 CNRS-Universit\u00e9 Henri Poincar\u00e9, Nancy I, BP 239, F-54506\u2009Nancy-Vandoeuvre, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4405264217"]}]}],"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":4.9871,"has_fulltext":false,"cited_by_count":52,"citation_normalized_percentile":{"value":0.96239077,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"120","issue":"5","first_page":"2343","last_page":"2350"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9984999895095825,"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":0.9984999895095825,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.0006000000284984708,"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":0.00019999999494757503,"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/solvation","display_name":"solvation","score":0.9509999752044678},{"id":"https://openalex.org/keywords/electrostatic-energy","display_name":"electrostatic energy","score":0.6039999723434448},{"id":"https://openalex.org/keywords/energy-derivatives","display_name":"energy derivatives","score":0.8500000238418579},{"id":"https://openalex.org/keywords/guanine","display_name":"guanine","score":0.7889999747276306},{"id":"https://openalex.org/keywords/cytosine","display_name":"cytosine","score":1.0},{"id":"https://openalex.org/keywords/water-hydration","display_name":"water hydration","score":0.5170000195503235},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"density functional theory","score":0.7310000061988831}],"concepts":[{"id":"https://openalex.org/C52765159","wikidata":"https://www.wikidata.org/wiki/Q1027847","display_name":"Multipole expansion","level":2,"score":0.9226280450820923},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.7904244661331177},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5367240905761719},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.5046709775924683},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.47699621319770813},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4734339714050293},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.44757890701293945},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4103459417819977},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.352067768573761},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3245556056499481},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.18482884764671326},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.12733113765716553},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1063/1.1635355","doi":"https://doi.org/10.1063/1.1635355","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.1635355","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":"pmid:15268373","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15268373","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"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"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320322892","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":33,"referenced_works":["https://openalex.org/W392216590","https://openalex.org/W1538688817","https://openalex.org/W1963737263","https://openalex.org/W1976766429","https://openalex.org/W1979158103","https://openalex.org/W1982356449","https://openalex.org/W2004422340","https://openalex.org/W2010555478","https://openalex.org/W2014187974","https://openalex.org/W2022533322","https://openalex.org/W2023271753","https://openalex.org/W2031145826","https://openalex.org/W2032601843","https://openalex.org/W2036424440","https://openalex.org/W2037117988","https://openalex.org/W2038083805","https://openalex.org/W2044961513","https://openalex.org/W2045371864","https://openalex.org/W2055563809","https://openalex.org/W2065744130","https://openalex.org/W2066343603","https://openalex.org/W2069002738","https://openalex.org/W2070385041","https://openalex.org/W2074442482","https://openalex.org/W2085280604","https://openalex.org/W2095229878","https://openalex.org/W2095474273","https://openalex.org/W2105564187","https://openalex.org/W2120727365","https://openalex.org/W2143981217","https://openalex.org/W2169655552","https://openalex.org/W4233362297","https://openalex.org/W4249914948"],"related_works":["https://openalex.org/W2274693948","https://openalex.org/W2091953824","https://openalex.org/W1970423612","https://openalex.org/W1971795979","https://openalex.org/W1976416192","https://openalex.org/W102046040","https://openalex.org/W2031145826","https://openalex.org/W2493936588","https://openalex.org/W2072279792","https://openalex.org/W2004686442"],"abstract_inverted_index":{"The":[0,52],"self-consistent":[1],"reaction":[2],"field":[3],"model":[4],"developed":[5],"previously":[6],"by":[7,59],"the":[8,11,19,23,29,55,60,90,93,97,104],"authors":[9],"in":[10,108],"case":[12,30],"of":[13,18,22,31,44,54,65,101],"single":[14],"center":[15],"multipole":[16,34],"expansion":[17],"electronic":[20,91],"structure":[21],"solute":[24],"has":[25,85],"been":[26,40,86],"extended":[27],"to":[28,48,88,96],"a":[32],"distributed":[33],"expansion.":[35],"Three":[36],"different":[37],"expansions":[38],"have":[39,46],"tested":[41,87],"and":[42,71,76,103],"two":[43],"them":[45],"proved":[47],"be":[49],"rapidly":[50],"convergent.":[51],"performances":[53],"code":[56,84],"are":[57],"illustrated":[58],"density":[61],"functional":[62],"theory":[63],"treatment":[64],"few":[66],"test":[67],"systems:":[68],"guanine,":[69],"cytosine,":[70],"cytosine":[72],"hydrated":[73],"with":[74],"one":[75],"three":[77],"water":[78],"molecules.":[79],"A":[80],"robust":[81],"fast":[82],"computer":[83],"get":[89],"structure,":[92],"electrostatic":[94],"contribution":[95],"solute-solvent":[98],"free":[99],"energy":[100],"interaction,":[102],"optimized":[105],"molecular":[106],"geometry":[107],"solution.":[109]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2015,"cited_by_count":3},{"year":2012,"cited_by_count":1}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}
