{"id":"https://openalex.org/W2152584699","doi":"https://doi.org/10.1002/jcc.20884","title":"Assessment of performance of the general purpose polarizable force field QMPFF3 in condensed phase","display_name":"Assessment of performance of the general purpose polarizable force field QMPFF3 in condensed phase","publication_year":2007,"publication_date":"2007-12-27","ids":{"openalex":"https://openalex.org/W2152584699","doi":"https://doi.org/10.1002/jcc.20884","mag":"2152584699","pmid":"https://pubmed.ncbi.nlm.nih.gov/18161686"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.20884","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.20884","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","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/A5082689490","display_name":"Alexander Donchev","orcid":"https://orcid.org/0000-0002-1557-9700"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Alexander G. Donchev","raw_affiliation_strings":["Algodign, LLC, Bolshaya Sadovaya 8, Moscow 123001, Russia"],"affiliations":[{"raw_affiliation_string":"Algodign, LLC, Bolshaya Sadovaya 8, Moscow 123001, Russia","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064969522","display_name":"N. G. Galkin","orcid":"https://orcid.org/0000-0003-4127-2988"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Nikolay G. Galkin","raw_affiliation_strings":["Algodign, LLC, Bolshaya Sadovaya 8, Moscow 123001, Russia"],"affiliations":[{"raw_affiliation_string":"Algodign, LLC, Bolshaya Sadovaya 8, Moscow 123001, Russia","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020679185","display_name":"Alexey Illarionov","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Alexey A. Illarionov","raw_affiliation_strings":["Algodign, LLC, Bolshaya Sadovaya 8, Moscow 123001, Russia"],"affiliations":[{"raw_affiliation_string":"Algodign, LLC, Bolshaya Sadovaya 8, Moscow 123001, Russia","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041293968","display_name":"O. V. Khoruzhii","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Oleg V. Khoruzhii","raw_affiliation_strings":["Algodign, LLC, Bolshaya Sadovaya 8, Moscow 123001, Russia"],"affiliations":[{"raw_affiliation_string":"Algodign, LLC, Bolshaya Sadovaya 8, Moscow 123001, Russia","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082930405","display_name":"Michael Olevanov","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Michael A. Olevanov","raw_affiliation_strings":["Algodign, LLC, Bolshaya Sadovaya 8, Moscow 123001, Russia"],"affiliations":[{"raw_affiliation_string":"Algodign, LLC, Bolshaya Sadovaya 8, Moscow 123001, Russia","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058382581","display_name":"V. D. Ozrin","orcid":"https://orcid.org/0000-0002-2881-700X"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Vladimir D. Ozrin","raw_affiliation_strings":["Algodign, LLC, Bolshaya Sadovaya 8, Moscow 123001, Russia"],"affiliations":[{"raw_affiliation_string":"Algodign, LLC, Bolshaya Sadovaya 8, Moscow 123001, Russia","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028096134","display_name":"Leonid Pereyaslavets","orcid":"https://orcid.org/0000-0001-5410-2318"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Leonid B. Pereyaslavets","raw_affiliation_strings":["Algodign, LLC, Bolshaya Sadovaya 8, Moscow 123001, Russia"],"affiliations":[{"raw_affiliation_string":"Algodign, LLC, Bolshaya Sadovaya 8, Moscow 123001, Russia","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5009177068","display_name":"V. I. Tarasov","orcid":"https://orcid.org/0000-0003-3757-676X"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Vladimir I. Tarasov","raw_affiliation_strings":["Algodign, LLC, Bolshaya Sadovaya 8, Moscow 123001, Russia"],"affiliations":[{"raw_affiliation_string":"Algodign, LLC, Bolshaya Sadovaya 8, Moscow 123001, Russia","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5009177068"],"corresponding_institution_ids":[],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.0054,"has_fulltext":false,"cited_by_count":31,"citation_normalized_percentile":{"value":0.77531896,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"29","issue":"8","first_page":"1242","last_page":"1249"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998000264167786,"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":0.9998000264167786,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9995999932289124,"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/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9972000122070312,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/transferability","display_name":"Transferability","score":0.9494214057922363},{"id":"https://openalex.org/keywords/polarizability","display_name":"Polarizability","score":0.8330063819885254},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.7465577125549316},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.6144843697547913},{"id":"https://openalex.org/keywords/range","display_name":"Range (aeronautics)","score":0.5493778586387634},{"id":"https://openalex.org/keywords/phase","display_name":"Phase (matter)","score":0.5246772170066833},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5044301748275757},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.4880741834640503},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.4717610478401184},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.45524850487709045},{"id":"https://openalex.org/keywords/gas-phase","display_name":"Gas phase","score":0.4538617432117462},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3684902787208557},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.3646587133407593},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.34026038646698},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.3345274329185486},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.32493770122528076},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3186464309692383},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.3060128092765808},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.30437132716178894},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.21489569544792175},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.18139347434043884},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.06538009643554688}],"concepts":[{"id":"https://openalex.org/C61272859","wikidata":"https://www.wikidata.org/wiki/Q7834031","display_name":"Transferability","level":3,"score":0.9494214057922363},{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.8330063819885254},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.7465577125549316},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.6144843697547913},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.5493778586387634},{"id":"https://openalex.org/C44280652","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Phase (matter)","level":2,"score":0.5246772170066833},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5044301748275757},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.4880741834640503},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.4717610478401184},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.45524850487709045},{"id":"https://openalex.org/C3020013744","wikidata":"https://www.wikidata.org/wiki/Q104837","display_name":"Gas phase","level":2,"score":0.4538617432117462},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3684902787208557},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3646587133407593},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.34026038646698},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3345274329185486},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.32493770122528076},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3186464309692383},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.3060128092765808},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.30437132716178894},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.21489569544792175},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.18139347434043884},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.06538009643554688},{"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/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0},{"id":"https://openalex.org/C140331021","wikidata":"https://www.wikidata.org/wiki/Q1868104","display_name":"Logit","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1002/jcc.20884","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.20884","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":"pmid:18161686","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/18161686","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,"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":"Journal of computational chemistry","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":32,"referenced_works":["https://openalex.org/W1968543088","https://openalex.org/W1977534481","https://openalex.org/W1983279838","https://openalex.org/W1986107014","https://openalex.org/W1987133751","https://openalex.org/W1994120367","https://openalex.org/W1998829408","https://openalex.org/W2000206421","https://openalex.org/W2010531790","https://openalex.org/W2017204259","https://openalex.org/W2020546548","https://openalex.org/W2021032453","https://openalex.org/W2026428297","https://openalex.org/W2026670903","https://openalex.org/W2027408247","https://openalex.org/W2035266068","https://openalex.org/W2044959089","https://openalex.org/W2051381895","https://openalex.org/W2051669046","https://openalex.org/W2054083859","https://openalex.org/W2077416151","https://openalex.org/W2080131977","https://openalex.org/W2081204054","https://openalex.org/W2086634221","https://openalex.org/W2093141880","https://openalex.org/W2108538233","https://openalex.org/W2122199548","https://openalex.org/W2131288855","https://openalex.org/W2137322489","https://openalex.org/W2147421370","https://openalex.org/W2151635514","https://openalex.org/W2157539058"],"related_works":["https://openalex.org/W2008127614","https://openalex.org/W4282967431","https://openalex.org/W2030276263","https://openalex.org/W2103723321","https://openalex.org/W4388485014","https://openalex.org/W2005976951","https://openalex.org/W3213031005","https://openalex.org/W1977192278","https://openalex.org/W2040821358","https://openalex.org/W2519485243"],"abstract_inverted_index":{"The":[0],"recently":[1],"introduced":[2],"force":[3],"field":[4],"(FF)":[5],"QMPFF3":[6,62],"is":[7,21,46,83],"thoroughly":[8],"validated":[9],"in":[10,88],"gas,":[11],"liquid,":[12],"and":[13],"solid":[14],"phases.":[15],"For":[16],"the":[17,69],"first":[18],"time,":[19],"it":[20,45,82],"demonstrated":[22],"that":[23,67],"a":[24,33,56],"physically":[25],"well-grounded":[26],"general":[27],"purpose":[28],"FF":[29],"fitted":[30,72],"exclusively":[31],"to":[32,47,73,79,85],"comprehensive":[34],"set":[35],"of":[36,49,59,68],"high":[37,53,80],"level":[38],"vacuum":[39],"quantum":[40],"mechanical":[41],"data":[42],"applied":[43],"as":[44],"simulation":[48],"condensed":[50,74],"phase":[51,75],"provides":[52],"transferability":[54,81],"for":[55],"wide":[57],"range":[58],"chemical":[60],"compounds.":[61],"demonstrates":[63],"accuracy":[64],"comparable":[65],"with":[66],"FFs":[70],"explicitly":[71],"data,":[76],"but":[77],"due":[78],"expected":[84],"be":[86],"successful":[87],"simulating":[89],"large":[90],"molecular":[91],"complexes.":[92]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":3}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}
