{"id":"https://openalex.org/W2096326804","doi":"https://doi.org/10.1002/(sici)1096-987x(19990730)20:10<1009::aid-jcc3>3.0.co;2-c","title":"Automatic parameterization of force fields for liquids by simplex optimization","display_name":"Automatic parameterization of force fields for liquids by simplex optimization","publication_year":1999,"publication_date":"1999-07-30","ids":{"openalex":"https://openalex.org/W2096326804","doi":"https://doi.org/10.1002/(sici)1096-987x(19990730)20:10<1009::aid-jcc3>3.0.co;2-c","mag":"2096326804"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19990730)20:10<1009::aid-jcc3>3.0.co;2-c","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19990730)20:10<1009::aid-jcc3>3.0.co;2-c","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/A5071498517","display_name":"Roland Faller","orcid":"https://orcid.org/0000-0001-9946-3846"},"institutions":[{"id":"https://openalex.org/I149899117","display_name":"Max Planck Society","ror":"https://ror.org/01hhn8329","country_code":"DE","type":"nonprofit","lineage":["https://openalex.org/I149899117"]},{"id":"https://openalex.org/I4210095245","display_name":"Max Planck Institute for Polymer Research","ror":"https://ror.org/00sb7hc59","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210095245"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Roland Faller","raw_affiliation_strings":["Max-Planck Institut fu\u0308r Polymerforschung, Ackermannweg 10, D-55128 Mainz, Germany","MPI for Polymer Research, Max Planck Society"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Max-Planck Institut fu\u0308r Polymerforschung, Ackermannweg 10, D-55128 Mainz, Germany","institution_ids":["https://openalex.org/I4210095245"]},{"raw_affiliation_string":"MPI for Polymer Research, Max Planck Society","institution_ids":["https://openalex.org/I4210095245","https://openalex.org/I149899117"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045998058","display_name":"Heiko Schmitz","orcid":null},"institutions":[{"id":"https://openalex.org/I149899117","display_name":"Max Planck Society","ror":"https://ror.org/01hhn8329","country_code":"DE","type":"nonprofit","lineage":["https://openalex.org/I149899117"]},{"id":"https://openalex.org/I4210095245","display_name":"Max Planck Institute for Polymer Research","ror":"https://ror.org/00sb7hc59","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210095245"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Heiko Schmitz","raw_affiliation_strings":["Max-Planck Institut fu\u0308r Polymerforschung, Ackermannweg 10, D-55128 Mainz, Germany","Max-Planck-Institut f\u00fcr Polymerforschung, Ackermannweg 10, D-55128 Mainz,#N#Germany#N#"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Max-Planck Institut fu\u0308r Polymerforschung, Ackermannweg 10, D-55128 Mainz, Germany","institution_ids":["https://openalex.org/I4210095245"]},{"raw_affiliation_string":"Max-Planck-Institut f\u00fcr Polymerforschung, Ackermannweg 10, D-55128 Mainz,#N#Germany#N#","institution_ids":["https://openalex.org/I149899117"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039525133","display_name":"Oliver Biermann","orcid":null},"institutions":[{"id":"https://openalex.org/I149899117","display_name":"Max Planck Society","ror":"https://ror.org/01hhn8329","country_code":"DE","type":"nonprofit","lineage":["https://openalex.org/I149899117"]},{"id":"https://openalex.org/I4210095245","display_name":"Max Planck Institute for Polymer Research","ror":"https://ror.org/00sb7hc59","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210095245"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Oliver Biermann","raw_affiliation_strings":["Max-Planck Institut fu\u0308r Polymerforschung, Ackermannweg 10, D-55128 Mainz, Germany","Max-Planck-Institut f\u00fcr Polymerforschung, Ackermannweg 10, D-55128 Mainz,#N#Germany#N#"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Max-Planck Institut fu\u0308r Polymerforschung, Ackermannweg 10, D-55128 Mainz, Germany","institution_ids":["https://openalex.org/I4210095245"]},{"raw_affiliation_string":"Max-Planck-Institut f\u00fcr Polymerforschung, Ackermannweg 10, D-55128 Mainz,#N#Germany#N#","institution_ids":["https://openalex.org/I149899117"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5096728907","display_name":"Florian M\ufffdller-Plathe","orcid":null},"institutions":[{"id":"https://openalex.org/I149899117","display_name":"Max Planck Society","ror":"https://ror.org/01hhn8329","country_code":"DE","type":"nonprofit","lineage":["https://openalex.org/I149899117"]},{"id":"https://openalex.org/I4210095245","display_name":"Max Planck Institute for Polymer Research","ror":"https://ror.org/00sb7hc59","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210095245"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Florian M\ufffdller-Plathe","raw_affiliation_strings":["MPI for Polymer Research, Max Planck Society"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"MPI for Polymer Research, Max Planck Society","institution_ids":["https://openalex.org/I4210095245","https://openalex.org/I149899117"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":6.6651,"has_fulltext":false,"cited_by_count":133,"citation_normalized_percentile":{"value":0.97890116,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"20","issue":"10","first_page":"1009","last_page":"1017"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic 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/T10402","display_name":"Phase Equilibria and Thermodynamics","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13539","display_name":"thermodynamics and calorimetric analyses","score":0.9970999956130981,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.649068295955658},{"id":"https://openalex.org/keywords/simplex-algorithm","display_name":"Simplex algorithm","score":0.6116536259651184},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.5148338675498962},{"id":"https://openalex.org/keywords/vaporization","display_name":"Vaporization","score":0.5014195442199707},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4161660075187683},{"id":"https://openalex.org/keywords/applied-mathematics","display_name":"Applied mathematics","score":0.3543244004249573},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.35126543045043945},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.29249823093414307},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.21417319774627686},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.18969827890396118},{"id":"https://openalex.org/keywords/linear-programming","display_name":"Linear programming","score":0.16711553931236267},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.13765445351600647}],"concepts":[{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.649068295955658},{"id":"https://openalex.org/C144521790","wikidata":"https://www.wikidata.org/wiki/Q134164","display_name":"Simplex algorithm","level":3,"score":0.6116536259651184},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.5148338675498962},{"id":"https://openalex.org/C195801359","wikidata":"https://www.wikidata.org/wiki/Q6452502","display_name":"Vaporization","level":2,"score":0.5014195442199707},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4161660075187683},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.3543244004249573},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.35126543045043945},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.29249823093414307},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.21417319774627686},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.18969827890396118},{"id":"https://openalex.org/C41045048","wikidata":"https://www.wikidata.org/wiki/Q202843","display_name":"Linear programming","level":2,"score":0.16711553931236267},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.13765445351600647},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19990730)20:10<1009::aid-jcc3>3.0.co;2-c","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19990730)20:10<1009::aid-jcc3>3.0.co;2-c","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"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.50.8285","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.50.8285","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://www-theory.mpip-mainz.mpg.de/~faller/papers/simplex.ps","raw_type":"text"},{"id":"pmh:oai:cds.cern.ch:379805","is_oa":false,"landing_page_url":"http://cds.cern.ch/record/379805","pdf_url":null,"source":{"id":"https://openalex.org/S4306402194","display_name":"CERN Document Server (European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":null},{"id":"pmh:oai:edoc.mpg.de:320350","is_oa":false,"landing_page_url":"http://edoc.mpg.de/320350","pdf_url":null,"source":{"id":"https://openalex.org/S4406922265","display_name":"Max Planck Institute for Plasma Physics","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Computational Chemistry, v.20, 1009-1017 (1999)","raw_type":"Article"},{"id":"pmh:oai:pure.mpg.de:item_1414712","is_oa":false,"landing_page_url":"http://hdl.handle.net/11858/00-001M-0000-000F-522A-6","pdf_url":null,"source":{"id":"https://openalex.org/S4306400654","display_name":"MPG.PuRe (Max Planck Society)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I149899117","host_organization_name":"Max Planck Society","host_organization_lineage":["https://openalex.org/I149899117"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Computational Chemistry","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/8","score":0.6700000166893005,"display_name":"Decent work and economic growth"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":17,"referenced_works":["https://openalex.org/W1965139051","https://openalex.org/W1973653897","https://openalex.org/W1994260806","https://openalex.org/W2035266068","https://openalex.org/W2041902442","https://openalex.org/W2046299723","https://openalex.org/W2058966541","https://openalex.org/W2069897994","https://openalex.org/W2085340093","https://openalex.org/W2091654157","https://openalex.org/W2106140689","https://openalex.org/W2122199548","https://openalex.org/W2132905138","https://openalex.org/W2432517183","https://openalex.org/W2788533967","https://openalex.org/W2981264952","https://openalex.org/W4234347480"],"related_works":["https://openalex.org/W2385011829","https://openalex.org/W2390764738","https://openalex.org/W2386767533","https://openalex.org/W1965005420","https://openalex.org/W2371931285","https://openalex.org/W2363483228","https://openalex.org/W2011959190","https://openalex.org/W2501200209","https://openalex.org/W3181368311","https://openalex.org/W2381810483"],"abstract_inverted_index":{"In":[0],"this":[1],"study":[2],"we":[3],"demonstrate":[4],"an":[5,20],"automatic":[6],"method":[7,46],"of":[8,43],"force":[9,74],"field":[10],"development":[11],"for":[12,76],"molecular":[13,69],"simulations.":[14],"Parameter":[15],"tuning":[16],"is":[17,47],"taken":[18],"as":[19,37],"optimization":[21],"problem":[22],"in":[23,61],"many":[24],"dimensions.":[25],"The":[26],"parameters":[27,52],"are":[28],"automatically":[29],"adapted":[30],"to":[31,67],"reproduce":[32],"known":[33],"experimental":[34],"data":[35],"such":[36],"the":[38,41,55],"density":[39],"and":[40,80],"heat":[42],"vaporization.":[44],"Our":[45],"more":[48],"systematic":[49],"than":[50],"guessing":[51],"and,":[53],"at":[54],"same":[56],"time,":[57],"saves":[58],"human":[59],"labor":[60],"parameterization.":[62],"It":[63],"was":[64],"applied":[65],"successfully":[66],"several":[68],"liquids.":[70],"As":[71],"a":[72],"test,":[73],"fields":[75],"2-methylpentane,":[77],"tetrahydrofurane,":[78],"cyclohexene,":[79],"cyclohexane":[81],"were":[82],"developed.":[83],"\u00a91999":[84],"John":[85],"Wiley":[86],"&":[87],"Sons,":[88],"Inc.":[89],"J":[90],"Comput":[91],"Chem":[92],"20:":[93],"1009\u20131017,":[94],"1999":[95]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":6},{"year":2012,"cited_by_count":7}],"updated_date":"2026-06-22T06:23:43.705686","created_date":"2025-10-10T00:00:00"}
