{"id":"https://openalex.org/W2049641982","doi":"https://doi.org/10.1002/(sici)1096-987x(19960130)17:2<148::aid-jcc2>3.0.co;2-w","title":"Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution","display_name":"Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution","publication_year":1996,"publication_date":"1996-01-30","ids":{"openalex":"https://openalex.org/W2049641982","doi":"https://doi.org/10.1002/(sici)1096-987x(19960130)17:2<148::aid-jcc2>3.0.co;2-w","mag":"2049641982"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19960130)17:2<148::aid-jcc2>3.0.co;2-w","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19960130)17:2<148::aid-jcc2>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/A5105886257","display_name":"I\ufffdaki Tu\ufffd\ufffdn","orcid":null},"institutions":[{"id":"https://openalex.org/I90183372","display_name":"Universit\u00e9 de Lorraine","ror":"https://ror.org/04vfs2w97","country_code":"FR","type":"education","lineage":["https://openalex.org/I90183372"]},{"id":"https://openalex.org/I4210098902","display_name":"Laboratoire de Chimie Th\u00e9orique","ror":"https://ror.org/00tmb7y09","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I39804081","https://openalex.org/I4210098902","https://openalex.org/I4210128300"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"funder","lineage":["https://openalex.org/I1294671590"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"I\ufffdaki Tu\ufffd\ufffdn","raw_affiliation_strings":["Laboratoire de Chimie The\u0301orique, UA CNRS 510, Universite\u0301 Henri Poincare\u0301, Nancy I, BP 239, 54506 Vandoeuvre-le\u0301s-Nancy Cedex, France"],"affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie The\u0301orique, UA CNRS 510, Universite\u0301 Henri Poincare\u0301, Nancy I, BP 239, 54506 Vandoeuvre-le\u0301s-Nancy Cedex, France","institution_ids":["https://openalex.org/I90183372","https://openalex.org/I1294671590","https://openalex.org/I4210098902"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113681179","display_name":"M. F. Ruiz-L\ufffdpez","orcid":null},"institutions":[{"id":"https://openalex.org/I4210098902","display_name":"Laboratoire de Chimie Th\u00e9orique","ror":"https://ror.org/00tmb7y09","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I39804081","https://openalex.org/I4210098902","https://openalex.org/I4210128300"]},{"id":"https://openalex.org/I90183372","display_name":"Universit\u00e9 de Lorraine","ror":"https://ror.org/04vfs2w97","country_code":"FR","type":"education","lineage":["https://openalex.org/I90183372"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"funder","lineage":["https://openalex.org/I1294671590"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Manuel F. Ruiz-L\ufffdpez","raw_affiliation_strings":["Laboratoire de Chimie The\u0301orique, UA CNRS 510, Universite\u0301 Henri Poincare\u0301, Nancy I, BP 239, 54506 Vandoeuvre-le\u0301s-Nancy Cedex, France"],"affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie The\u0301orique, UA CNRS 510, Universite\u0301 Henri Poincare\u0301, Nancy I, BP 239, 54506 Vandoeuvre-le\u0301s-Nancy Cedex, France","institution_ids":["https://openalex.org/I90183372","https://openalex.org/I1294671590","https://openalex.org/I4210098902"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113615517","display_name":"Daniel Rinaldi","orcid":null},"institutions":[{"id":"https://openalex.org/I90183372","display_name":"Universit\u00e9 de Lorraine","ror":"https://ror.org/04vfs2w97","country_code":"FR","type":"education","lineage":["https://openalex.org/I90183372"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"funder","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I4210098902","display_name":"Laboratoire de Chimie Th\u00e9orique","ror":"https://ror.org/00tmb7y09","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I39804081","https://openalex.org/I4210098902","https://openalex.org/I4210128300"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Daniel Rinaldi","raw_affiliation_strings":["Laboratoire de Chimie The\u0301orique, UA CNRS 510, Universite\u0301 Henri Poincare\u0301, Nancy I, BP 239, 54506 Vandoeuvre-le\u0301s-Nancy Cedex, France"],"affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie The\u0301orique, UA CNRS 510, Universite\u0301 Henri Poincare\u0301, Nancy I, BP 239, 54506 Vandoeuvre-le\u0301s-Nancy Cedex, France","institution_ids":["https://openalex.org/I90183372","https://openalex.org/I1294671590","https://openalex.org/I4210098902"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5096752288","display_name":"Juan Bertr\ufffdn","orcid":null},"institutions":[{"id":"https://openalex.org/I123044942","display_name":"Universitat Aut\u00f2noma de Barcelona","ror":"https://ror.org/052g8jq94","country_code":"ES","type":"education","lineage":["https://openalex.org/I123044942"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Juan Bertr\ufffdn","raw_affiliation_strings":["Departamento de Qui\u0301mica, Universitat Auto\u0301noma de Barcelona, 08193 Bellaterra, Spain"],"affiliations":[{"raw_affiliation_string":"Departamento de Qui\u0301mica, Universitat Auto\u0301noma de Barcelona, 08193 Bellaterra, Spain","institution_ids":["https://openalex.org/I123044942"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5113681179"],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210098902","https://openalex.org/I90183372"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":4.619,"has_fulltext":false,"cited_by_count":50,"citation_normalized_percentile":{"value":0.95494019,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"17","issue":"2","first_page":"148","last_page":"155"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9994000196456909,"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":0.9994000196456909,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.992900013923645,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9868000149726868,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/parameterized-complexity","display_name":"Parameterized complexity","score":0.7807767987251282},{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.7065862417221069},{"id":"https://openalex.org/keywords/computation","display_name":"Computation","score":0.6788061857223511},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6112636923789978},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.5593697428703308},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5190283060073853},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.49231016635894775},{"id":"https://openalex.org/keywords/water-model","display_name":"Water model","score":0.4917629063129425},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.44374072551727295},{"id":"https://openalex.org/keywords/implicit-solvation","display_name":"Implicit solvation","score":0.4338945746421814},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.35701459646224976},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.3449246883392334},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.2217913269996643},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.19647830724716187},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.14497840404510498},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.09153318405151367}],"concepts":[{"id":"https://openalex.org/C165464430","wikidata":"https://www.wikidata.org/wiki/Q1570441","display_name":"Parameterized complexity","level":2,"score":0.7807767987251282},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.7065862417221069},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.6788061857223511},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6112636923789978},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5593697428703308},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5190283060073853},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.49231016635894775},{"id":"https://openalex.org/C119049451","wikidata":"https://www.wikidata.org/wiki/Q3318070","display_name":"Water model","level":3,"score":0.4917629063129425},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.44374072551727295},{"id":"https://openalex.org/C64147673","wikidata":"https://www.wikidata.org/wiki/Q6007318","display_name":"Implicit solvation","level":4,"score":0.4338945746421814},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.35701459646224976},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.3449246883392334},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.2217913269996643},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.19647830724716187},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.14497840404510498},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.09153318405151367},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19960130)17:2<148::aid-jcc2>3.0.co;2-w","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19960130)17:2<148::aid-jcc2>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"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.7099999785423279,"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":33,"referenced_works":["https://openalex.org/W392216590","https://openalex.org/W1965349981","https://openalex.org/W1969912980","https://openalex.org/W1972342838","https://openalex.org/W1992378478","https://openalex.org/W2003399913","https://openalex.org/W2008852913","https://openalex.org/W2014538476","https://openalex.org/W2015818050","https://openalex.org/W2024163549","https://openalex.org/W2025343510","https://openalex.org/W2027647658","https://openalex.org/W2029927807","https://openalex.org/W2034250245","https://openalex.org/W2035944742","https://openalex.org/W2043560137","https://openalex.org/W2044565055","https://openalex.org/W2047730466","https://openalex.org/W2060149917","https://openalex.org/W2060671473","https://openalex.org/W2065756075","https://openalex.org/W2066731622","https://openalex.org/W2073775843","https://openalex.org/W2074243376","https://openalex.org/W2082343927","https://openalex.org/W2095229878","https://openalex.org/W2095474273","https://openalex.org/W2139132850","https://openalex.org/W2143645404","https://openalex.org/W2158187378","https://openalex.org/W2158810699","https://openalex.org/W2164168511","https://openalex.org/W4247054876"],"related_works":["https://openalex.org/W1966793603","https://openalex.org/W2048341727","https://openalex.org/W2089507369","https://openalex.org/W2045242973","https://openalex.org/W1974433778","https://openalex.org/W2498829061","https://openalex.org/W4323037679","https://openalex.org/W4281748313","https://openalex.org/W2062824236","https://openalex.org/W2120347752"],"abstract_inverted_index":{"A":[0],"parameterized":[1],"self-consistent":[2],"reaction":[3],"field":[4],"model":[5],"allowing":[6],"computation":[7],"of":[8,13,15,36,72,91,98,105,113,117],"the":[9,19,34,66,73,92],"total":[10],"free":[11,43,96],"energy":[12,44],"hydration":[14],"organic":[16],"molecules":[17],"at":[18],"ab":[20],"initio":[21],"level":[22],"is":[23],"presented.":[24],"The":[25,40,80],"approach":[26],"uses":[27],"electrostatic":[28],"plus":[29],"polarization":[30],"energies":[31,97],"calculated":[32,93],"with":[33,65],"help":[35],"a":[37,49,87,103,110],"continuum":[38],"model.":[39],"remaining":[41],"solvation":[42],"terms":[45,119],"are":[46,63,128],"obtained":[47,85],"by":[48,86,132],"simple":[50],"formula":[51],"based":[52],"on":[53,120],"atomic":[54,57,74,81],"parameters":[55,82],"and":[56,94,125],"accessible":[58],"surface":[59],"areas":[60,76],"(ASAs),":[61],"which":[62],"determined":[64],"ASA":[67],"analytical":[68],"algorithm.":[69],"Analytical":[70],"derivatives":[71],"surfaces":[75],"have":[77,83],"been":[78,84],"implemented.":[79],"linear":[88],"regression":[89],"fit":[90],"experimental":[95],"solution":[99],"in":[100],"water":[101],"for":[102],"set":[104],"35":[106],"molecules,":[107],"leading":[108],"to":[109],"standard":[111],"deviation":[112],"0.75":[114],"kcal/mol.":[115],"Effects":[116],"nonelectrostatic":[118],"solute":[121],"geometries,":[122],"association":[123],"energies,":[124],"activation":[126],"barriers":[127],"illustrated.":[129],"\u00a9":[130],"1996":[131],"John":[133],"Wiley":[134],"&":[135],"Sons,":[136],"Inc.":[137]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
