{"id":"https://openalex.org/W2010531790","doi":"https://doi.org/10.1021/jp0301103","title":"Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from ab Initio Quantum Chemistry","display_name":"Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from ab Initio Quantum Chemistry","publication_year":2003,"publication_date":"2003-12-30","ids":{"openalex":"https://openalex.org/W2010531790","doi":"https://doi.org/10.1021/jp0301103","mag":"2010531790"},"language":"en","primary_location":{"id":"doi:10.1021/jp0301103","doi":"https://doi.org/10.1021/jp0301103","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp0301103","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"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-100","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 A","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W2010531790"],"child_works_count":0,"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/A5087187081","display_name":"George A. Kaminski","orcid":"https://orcid.org/0000-0002-3713-2133","observed_orcids":["https://orcid.org/0000-0002-3713-2133"]},"institutions":[{"id":"https://openalex.org/I78577930","display_name":"Columbia University","ror":"https://ror.org/00hj8s172","country_code":"US","type":"education","lineage":["https://openalex.org/I78577930"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"George A. Kaminski","raw_affiliation_strings":["Department of Chemistry, and Center for Biomolecular Simulation, Columbia University, New York, New York 10027"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, and Center for Biomolecular Simulation, Columbia University, New York, New York 10027","institution_ids":["https://openalex.org/I78577930"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111645278","display_name":"Harry A. Stern","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I78577930","display_name":"Columbia University","ror":"https://ror.org/00hj8s172","country_code":"US","type":"education","lineage":["https://openalex.org/I78577930"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Harry A. Stern","raw_affiliation_strings":["Department of Chemistry, and Center for Biomolecular Simulation, Columbia University, New York, New York 10027"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, and Center for Biomolecular Simulation, Columbia University, New York, New York 10027","institution_ids":["https://openalex.org/I78577930"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066159634","display_name":"B. J. Berne","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I78577930","display_name":"Columbia University","ror":"https://ror.org/00hj8s172","country_code":"US","type":"education","lineage":["https://openalex.org/I78577930"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"B. J. Berne","raw_affiliation_strings":["Department of Chemistry, and Center for Biomolecular Simulation, Columbia University, New York, New York 10027"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, and Center for Biomolecular Simulation, Columbia University, New York, New York 10027","institution_ids":["https://openalex.org/I78577930"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5012437524","display_name":"Richard A. Friesner","orcid":"https://orcid.org/0000-0002-1708-9342","observed_orcids":["https://orcid.org/0000-0002-1708-9342"]},"institutions":[{"id":"https://openalex.org/I78577930","display_name":"Columbia University","ror":"https://ror.org/00hj8s172","country_code":"US","type":"education","lineage":["https://openalex.org/I78577930"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Richard A. Friesner","raw_affiliation_strings":["Department of Chemistry, and Center for Biomolecular Simulation, Columbia University, New York, New York 10027"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, and Center for Biomolecular Simulation, Columbia University, New York, New York 10027","institution_ids":["https://openalex.org/I78577930"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I78577930"],"apc_list":null,"apc_paid":null,"fwci":8.6582,"has_fulltext":false,"cited_by_count":231,"citation_normalized_percentile":{"value":0.98732289,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"108","issue":"4","first_page":"621","last_page":"627"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9599999785423279,"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":0.9599999785423279,"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":0.03460000082850456,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.0008999999845400453,"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/polarizable-force-field","display_name":"polarizable force field","score":0.9850000143051147},{"id":"https://openalex.org/keywords/molecular-mechanics","display_name":"molecular mechanics","score":0.6970000267028809},{"id":"https://openalex.org/keywords/force-field-parameterization","display_name":"force field parameterization","score":0.8410000205039978},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry","display_name":"ab initio quantum chemistry","score":0.8579999804496765},{"id":"https://openalex.org/keywords/dispersion-energy","display_name":"dispersion energy","score":0.4869999885559082},{"id":"https://openalex.org/keywords/heats-of-vaporization","display_name":"heats of vaporization","score":0.7670000195503235},{"id":"https://openalex.org/keywords/liquid-density","display_name":"liquid density","score":0.800000011920929},{"id":"https://openalex.org/keywords/small-molecules","display_name":"small molecules","score":0.6430000066757202},{"id":"https://openalex.org/keywords/functional-groups","display_name":"functional groups","score":0.7549999952316284},{"id":"https://openalex.org/keywords/condensed-phase-properties","display_name":"condensed phase properties","score":0.6169999837875366}],"concepts":[{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.7581918239593506},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.7394734621047974},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.7177439332008362},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5826849341392517},{"id":"https://openalex.org/C195801359","wikidata":"https://www.wikidata.org/wiki/Q6452502","display_name":"Vaporization","level":2,"score":0.5559042692184448},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.5367317199707031},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5166835784912109},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.4804746210575104},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.4679272174835205},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4661862254142761},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.4438861906528473},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.44329163432121277},{"id":"https://openalex.org/C177562468","wikidata":"https://www.wikidata.org/wiki/Q182893","display_name":"Dispersion (optics)","level":2,"score":0.4360213577747345},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.43158209323883057},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.4179919362068176},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.3904265761375427},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.2930149435997009},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.22983422875404358},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.1446695327758789},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07687079906463623},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0},{"id":"https://openalex.org/C93275456","wikidata":"https://www.wikidata.org/wiki/Q756449","display_name":"Supramolecular chemistry","level":3,"score":0.0},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/jp0301103","doi":"https://doi.org/10.1021/jp0301103","is_oa":false,"landing_page_url":"https://doi.org/10.1021/jp0301103","pdf_url":null,"source":{"id":"https://openalex.org/S146709414","display_name":"The Journal of Physical Chemistry A","issn_l":"1089-5639","issn":["1089-5639","1520-5215"],"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-100","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 A","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":17,"referenced_works":["https://openalex.org/W1972758026","https://openalex.org/W1977095916","https://openalex.org/W1980705414","https://openalex.org/W2015906326","https://openalex.org/W2023347065","https://openalex.org/W2031920211","https://openalex.org/W2041902442","https://openalex.org/W2050536357","https://openalex.org/W2051381895","https://openalex.org/W2054881399","https://openalex.org/W2069006374","https://openalex.org/W2082715299","https://openalex.org/W2083023443","https://openalex.org/W2102447483","https://openalex.org/W2114509365","https://openalex.org/W2137322489","https://openalex.org/W4234347480"],"related_works":["https://openalex.org/W2005804373","https://openalex.org/W3007299885","https://openalex.org/W2712231627","https://openalex.org/W2091751312","https://openalex.org/W3126973736","https://openalex.org/W2742271598","https://openalex.org/W4231301764","https://openalex.org/W2597902610","https://openalex.org/W7163989524","https://openalex.org/W1992531741"],"abstract_inverted_index":{"We":[0,23],"have":[1,24],"produced":[2],"a":[3,8],"polarizable":[4],"force":[5],"field":[6],"for":[7,30,38],"series":[9],"of":[10,14,33,66,72,76],"small":[11],"molecules,":[12],"representative":[13],"functional":[15],"groups":[16],"found":[17],"in":[18,43,69],"organic":[19],"and":[20,74,91],"biochemical":[21],"systems.":[22],"used":[25],"high-level":[26],"ab":[27],"initio":[28],"results":[29],"fitting":[31],"values":[32],"all":[34],"the":[35,39,44,67,77],"parameters":[36],"except":[37],"dispersion-term":[40],"coefficient":[41],"B":[42,46],"\u2212":[45],"/":[47],"r":[48],"6":[49],"energy":[50],"term,":[51],"which,":[52],"although":[53],"obtained":[54],"from":[55],"comparison":[56],"with":[57,81,85],"experimental":[58],"condensed-phase":[59],"data,":[60],"depended":[61],"only":[62],"on":[63],"atomic":[64],"number":[65],"site":[68],"hand.":[70],"Heats":[71],"vaporization":[73],"densities":[75],"pure":[78],"liquids,":[79],"computed":[80],"molecular":[82],"dynamics,":[83],"agreed":[84],"experiment":[86],"within":[87],"ca.":[88],"0.5":[89],"kcal/mol":[90],"5%,":[92],"respectively.":[93]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":6},{"year":2017,"cited_by_count":7},{"year":2016,"cited_by_count":9},{"year":2015,"cited_by_count":9},{"year":2014,"cited_by_count":12},{"year":2013,"cited_by_count":10},{"year":2012,"cited_by_count":13}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2016-06-24T00:00:00"}
