{"id":"https://openalex.org/W2019656121","doi":"https://doi.org/10.1021/jp049676x","title":"Force Field Optimization for Organic Mercury Compounds","display_name":"Force Field Optimization for Organic Mercury Compounds","publication_year":2004,"publication_date":"2004-05-25","ids":{"openalex":"https://openalex.org/W2019656121","doi":"https://doi.org/10.1021/jp049676x","mag":"2019656121"},"language":"en","primary_location":{"id":"doi:10.1021/jp049676x","doi":"https://doi.org/10.1021/jp049676x","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp049676x","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry B","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":null,"display_name":"M. H. Lagache","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/I265217849","display_name":"IFP \u00c9nergies nouvelles","ror":"https://ror.org/03gcbhc33","country_code":"FR","type":"facility","lineage":["https://openalex.org/I265217849"]},{"id":"https://openalex.org/I4210109968","display_name":"Institut de Chimie Physique","ror":"https://ror.org/016r2hq43","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4210109968"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"M. H. Lagache","raw_affiliation_strings":["Laboratoire de Chimie Physique, Universit\u00e9 de Paris Sud, UMR 8000 CNRS, 91405 Orsay Cedex, France, and Institut Fran\u00e7ais du P\u00e9trole, 1-4 avenue de Bois Pr\u00e9au, 92852 Rueil Malmaison Cedex, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie Physique, Universit\u00e9 de Paris Sud, UMR 8000 CNRS, 91405 Orsay Cedex, France, and Institut Fran\u00e7ais du P\u00e9trole, 1-4 avenue de Bois Pr\u00e9au, 92852 Rueil Malmaison Cedex, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I265217849","https://openalex.org/I4210109968"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109975585","display_name":"J. Ridard","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/I265217849","display_name":"IFP \u00c9nergies nouvelles","ror":"https://ror.org/03gcbhc33","country_code":"FR","type":"facility","lineage":["https://openalex.org/I265217849"]},{"id":"https://openalex.org/I4210109968","display_name":"Institut de Chimie Physique","ror":"https://ror.org/016r2hq43","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4210109968"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"J. Ridard","raw_affiliation_strings":["Laboratoire de Chimie Physique, Universit\u00e9 de Paris Sud, UMR 8000 CNRS, 91405 Orsay Cedex, France, and Institut Fran\u00e7ais du P\u00e9trole, 1-4 avenue de Bois Pr\u00e9au, 92852 Rueil Malmaison Cedex, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie Physique, Universit\u00e9 de Paris Sud, UMR 8000 CNRS, 91405 Orsay Cedex, France, and Institut Fran\u00e7ais du P\u00e9trole, 1-4 avenue de Bois Pr\u00e9au, 92852 Rueil Malmaison Cedex, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I265217849","https://openalex.org/I4210109968"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061925393","display_name":"Philippe Ungerer","orcid":"https://orcid.org/0000-0002-8529-4110","observed_orcids":["https://orcid.org/0000-0002-8529-4110"]},"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/I265217849","display_name":"IFP \u00c9nergies nouvelles","ror":"https://ror.org/03gcbhc33","country_code":"FR","type":"facility","lineage":["https://openalex.org/I265217849"]},{"id":"https://openalex.org/I4210109968","display_name":"Institut de Chimie Physique","ror":"https://ror.org/016r2hq43","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4210109968"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"P. Ungerer","raw_affiliation_strings":["Laboratoire de Chimie Physique, Universit\u00e9 de Paris Sud, UMR 8000 CNRS, 91405 Orsay Cedex, France, and Institut Fran\u00e7ais du P\u00e9trole, 1-4 avenue de Bois Pr\u00e9au, 92852 Rueil Malmaison Cedex, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie Physique, Universit\u00e9 de Paris Sud, UMR 8000 CNRS, 91405 Orsay Cedex, France, and Institut Fran\u00e7ais du P\u00e9trole, 1-4 avenue de Bois Pr\u00e9au, 92852 Rueil Malmaison Cedex, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I265217849","https://openalex.org/I4210109968"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5019595095","display_name":"Anne Boutin","orcid":"https://orcid.org/0000-0003-4209-1652","observed_orcids":["https://orcid.org/0000-0003-4209-1652"]},"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/I265217849","display_name":"IFP \u00c9nergies nouvelles","ror":"https://ror.org/03gcbhc33","country_code":"FR","type":"facility","lineage":["https://openalex.org/I265217849"]},{"id":"https://openalex.org/I4210109968","display_name":"Institut de Chimie Physique","ror":"https://ror.org/016r2hq43","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4210109968"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"A. Boutin","raw_affiliation_strings":["Laboratoire de Chimie Physique, Universit\u00e9 de Paris Sud, UMR 8000 CNRS, 91405 Orsay Cedex, France, and Institut Fran\u00e7ais du P\u00e9trole, 1-4 avenue de Bois Pr\u00e9au, 92852 Rueil Malmaison Cedex, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratoire de Chimie Physique, Universit\u00e9 de Paris Sud, UMR 8000 CNRS, 91405 Orsay Cedex, France, and Institut Fran\u00e7ais du P\u00e9trole, 1-4 avenue de Bois Pr\u00e9au, 92852 Rueil Malmaison Cedex, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I265217849","https://openalex.org/I4210109968"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5061925393"],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I265217849","https://openalex.org/I4210109968"],"apc_list":null,"apc_paid":null,"fwci":0.8974,"has_fulltext":false,"cited_by_count":11,"citation_normalized_percentile":{"value":0.63571604,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":95},"biblio":{"volume":"108","issue":"24","first_page":"8419","last_page":"8426"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.9390000104904175,"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"}},"topics":[{"id":"https://openalex.org/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.9390000104904175,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.024000000208616257,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.018799999728798866,"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/organic-mercury","display_name":"organic mercury","score":0.8840000033378601},{"id":"https://openalex.org/keywords/force-field-optimization","display_name":"force field optimization","score":0.7409999966621399},{"id":"https://openalex.org/keywords/dimethylmercury","display_name":"dimethylmercury","score":0.9850000143051147},{"id":"https://openalex.org/keywords/solubility","display_name":"solubility","score":0.9470000267028809},{"id":"https://openalex.org/keywords/vapor-liquid-equilibrium","display_name":"vapor-liquid equilibrium","score":0.8109999895095825},{"id":"https://openalex.org/keywords/electrostatic-interactions","display_name":"electrostatic interactions","score":0.9319999814033508},{"id":"https://openalex.org/keywords/thermodynamic-properties","display_name":"thermodynamic properties","score":0.7580000162124634},{"id":"https://openalex.org/keywords/petroleum-pollutants","display_name":"petroleum contaminants","score":0.30799999833106995}],"concepts":[{"id":"https://openalex.org/C2777777548","wikidata":"https://www.wikidata.org/wiki/Q206040","display_name":"Mercury (programming language)","level":2,"score":0.8800041079521179},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6184685826301575},{"id":"https://openalex.org/C2781327020","wikidata":"https://www.wikidata.org/wiki/Q41581","display_name":"Alkane","level":3,"score":0.5390760898590088},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.5263612866401672},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.5119103193283081},{"id":"https://openalex.org/C548895740","wikidata":"https://www.wikidata.org/wiki/Q22656","display_name":"Petroleum","level":2,"score":0.5071115493774414},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4891667664051056},{"id":"https://openalex.org/C107872376","wikidata":"https://www.wikidata.org/wiki/Q321355","display_name":"Environmental chemistry","level":1,"score":0.4717434346675873},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.38041025400161743},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3259357213973999},{"id":"https://openalex.org/C2777207669","wikidata":"https://www.wikidata.org/wiki/Q43648","display_name":"Hydrocarbon","level":2,"score":0.2404574751853943},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/jp049676x","doi":"https://doi.org/10.1021/jp049676x","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp049676x","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry B","raw_type":"journal-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":20,"referenced_works":["https://openalex.org/W1964283797","https://openalex.org/W1966737866","https://openalex.org/W1970148666","https://openalex.org/W1979239187","https://openalex.org/W1986984373","https://openalex.org/W1989394662","https://openalex.org/W2022950330","https://openalex.org/W2035198342","https://openalex.org/W2049883780","https://openalex.org/W2053094200","https://openalex.org/W2059051051","https://openalex.org/W2059721366","https://openalex.org/W2077958064","https://openalex.org/W2080240101","https://openalex.org/W2107029002","https://openalex.org/W2107571027","https://openalex.org/W2140020886","https://openalex.org/W2170781250","https://openalex.org/W4234347480","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W7011549525","https://openalex.org/W191494699","https://openalex.org/W3169758619","https://openalex.org/W3173814967","https://openalex.org/W2536472861","https://openalex.org/W1879556883","https://openalex.org/W2039735446","https://openalex.org/W1984271832","https://openalex.org/W2016549285","https://openalex.org/W2187640252"],"abstract_inverted_index":{"Organic":[0],"mercury":[1,42,138],"compounds":[2,24,43],"can":[3],"be":[4,69,95],"found":[5],"in":[6,12,61,107,124],"petroleum":[7,29],"and":[8,52,114],"natural":[9],"gas":[10],"products":[11],"very":[13,80],"small":[14],"concentrations.":[15],"The":[16],"knowledge":[17],"of":[18,22,40,83,120,137],"the":[19,28,32,38,79,111,121,125],"thermodynamic":[20,33],"properties":[21,34,100],"these":[23,84,99],"is":[25],"important":[26,67],"for":[27,36],"industry.":[30],"Among":[31],"useful":[35],"industry,":[37],"solubilities":[39],"organic":[41,62],"such":[44],"as":[45],"dimethylmercury":[46],"(Hg(CH":[47],"3":[48],")":[49,51,58,60],"2":[50,55,59],"diethylmercury":[53],"(Hg(C":[54],"H":[56],"5":[57],"or":[63],"aqueous":[64],"solvents":[65],"are":[66,73,106],"to":[68,75,78,94,97,133],"determined.":[70],"Since":[71],"experiments":[72],"difficult":[74],"perform":[76],"due":[77],"high":[81],"toxicity":[82],"molecules,":[85],"we":[86],"developed":[87],"a":[88,117],"force":[89,128],"field":[90,129],"including":[91],"electrostatic":[92,122],"interactions":[93],"able":[96],"obtain":[98,134],"by":[101],"molecular":[102],"simulation.":[103],"Our":[104],"results":[105],"good":[108],"agreement":[109],"with":[110],"experimental":[112],"data":[113],"also":[115],"show":[116],"weak":[118],"influence":[119],"part":[123],"potential.":[126],"This":[127],"development":[130],"enables":[131],"us":[132],"liquid\u2212vapor":[135],"equilibrium":[136],"compound\u2212light":[139],"alkane":[140],"mixture.":[141]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1}],"updated_date":"2026-10-06T10:28:23.643775","created_date":"2016-06-24T00:00:00"}