{"id":"https://openalex.org/W2123176607","doi":"https://doi.org/10.1002/jcc.540160413","title":"Parameterization and evaluation of a flexible water model","display_name":"Parameterization and evaluation of a flexible water model","publication_year":1995,"publication_date":"1995-04-01","ids":{"openalex":"https://openalex.org/W2123176607","doi":"https://doi.org/10.1002/jcc.540160413","mag":"2123176607"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540160413","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160413","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/A5078796555","display_name":"David M. Ferguson","orcid":"https://orcid.org/0000-0001-6294-8057"},"institutions":[{"id":"https://openalex.org/I130238516","display_name":"University of Minnesota","ror":"https://ror.org/017zqws13","country_code":"US","type":"education","lineage":["https://openalex.org/I130238516"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"David M. Ferguson","raw_affiliation_strings":["Department of Medicinal Chemistry and Minnesota Supercomputer Institute, University of Minnesota, 308 Harvard St. SE, Minneapolis, Minnesota 55455"],"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry and Minnesota Supercomputer Institute, University of Minnesota, 308 Harvard St. SE, Minneapolis, Minnesota 55455","institution_ids":["https://openalex.org/I130238516"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5078796555"],"corresponding_institution_ids":["https://openalex.org/I130238516"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":2.7645,"has_fulltext":false,"cited_by_count":137,"citation_normalized_percentile":{"value":0.90521832,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"16","issue":"4","first_page":"501","last_page":"511"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9994999766349792,"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":0.9994999766349792,"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/T10474","display_name":"Material Dynamics and Properties","score":0.9983999729156494,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12274","display_name":"Electrostatics and Colloid Interactions","score":0.9905999898910522,"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/water-model","display_name":"Water model","score":0.74613356590271},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5889509916305542},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.5865237712860107},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5710479617118835},{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.556240439414978},{"id":"https://openalex.org/keywords/dielectric","display_name":"Dielectric","score":0.5300222039222717},{"id":"https://openalex.org/keywords/anharmonicity","display_name":"Anharmonicity","score":0.507318913936615},{"id":"https://openalex.org/keywords/potential-energy","display_name":"Potential energy","score":0.46345800161361694},{"id":"https://openalex.org/keywords/point-particle","display_name":"Point particle","score":0.4314964711666107},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.35118567943573},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.3481212258338928},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3249071538448334},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.24746489524841309},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.24186217784881592},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.2357899248600006},{"id":"https://openalex.org/keywords/classical-mechanics","display_name":"Classical mechanics","score":0.19429492950439453},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.14403298497200012}],"concepts":[{"id":"https://openalex.org/C119049451","wikidata":"https://www.wikidata.org/wiki/Q3318070","display_name":"Water model","level":3,"score":0.74613356590271},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5889509916305542},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.5865237712860107},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5710479617118835},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.556240439414978},{"id":"https://openalex.org/C133386390","wikidata":"https://www.wikidata.org/wiki/Q184996","display_name":"Dielectric","level":2,"score":0.5300222039222717},{"id":"https://openalex.org/C147724859","wikidata":"https://www.wikidata.org/wiki/Q545228","display_name":"Anharmonicity","level":2,"score":0.507318913936615},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.46345800161361694},{"id":"https://openalex.org/C175749648","wikidata":"https://www.wikidata.org/wiki/Q1068091","display_name":"Point particle","level":2,"score":0.4314964711666107},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.35118567943573},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3481212258338928},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3249071538448334},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.24746489524841309},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.24186217784881592},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2357899248600006},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.19429492950439453},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.14403298497200012},{"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/jcc.540160413","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540160413","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":[{"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation","score":0.6800000071525574}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":42,"referenced_works":["https://openalex.org/W635117562","https://openalex.org/W1491824558","https://openalex.org/W1974093424","https://openalex.org/W1976499671","https://openalex.org/W1983857227","https://openalex.org/W1986466512","https://openalex.org/W1987297119","https://openalex.org/W1992865572","https://openalex.org/W1998391450","https://openalex.org/W2000210557","https://openalex.org/W2000716892","https://openalex.org/W2013063398","https://openalex.org/W2032819117","https://openalex.org/W2035266068","https://openalex.org/W2039261440","https://openalex.org/W2041902442","https://openalex.org/W2047614607","https://openalex.org/W2049475242","https://openalex.org/W2051707493","https://openalex.org/W2055712279","https://openalex.org/W2058834481","https://openalex.org/W2066677535","https://openalex.org/W2067970470","https://openalex.org/W2070662400","https://openalex.org/W2073755542","https://openalex.org/W2075701764","https://openalex.org/W2078739121","https://openalex.org/W2080131977","https://openalex.org/W2080182148","https://openalex.org/W2081789234","https://openalex.org/W2082332121","https://openalex.org/W2090999147","https://openalex.org/W2092144837","https://openalex.org/W2104503786","https://openalex.org/W2140501466","https://openalex.org/W2146462263","https://openalex.org/W2152403153","https://openalex.org/W2155430111","https://openalex.org/W2155524113","https://openalex.org/W2993880730","https://openalex.org/W4234347480","https://openalex.org/W4252192031"],"related_works":["https://openalex.org/W2062824236","https://openalex.org/W2090915582","https://openalex.org/W2120347752","https://openalex.org/W2048051948","https://openalex.org/W2027362737","https://openalex.org/W4296251651","https://openalex.org/W4281748313","https://openalex.org/W2171193351","https://openalex.org/W2054329081","https://openalex.org/W2029724676"],"abstract_inverted_index":{"Abstract":[0],"The":[1,20,73,187,208,254],"thermodynamic,":[2],"dielectric,":[3],"and":[4,41,47,57,82,104,116,138,153,185,218,246,264,279,294],"dynamic":[5],"properties":[6,166],"of":[7,38,111,120,150,159,167,190,206,232,239,241,258,277,291],"a":[8,156,229,242],"newly":[9],"parameterized":[10],"flexible":[11,243,295],"water":[12,112,132,169,234,244,263],"model":[13,34,95,170,296],"are":[14,87,270,283],"studied":[15],"using":[16,176,250],"molecular":[17],"dynamics":[18],"simulations.":[19,297],"potential":[21,96,133],"function":[22,110,129],"developed":[23],"is":[24,198],"based":[25],"on":[26],"the":[27,36,55,63,93,100,121,126,131,142,147,151,163,168,177,203,220,233,236,274,286,289],"popular":[28],"simple":[29],"point":[30],"charge":[31],"(SPC)":[32],"rigid":[33,94,293],"with":[35,202,224,273,288],"addition":[37],"appropriate":[39],"harmonic":[40],"anharmonic":[42],"energy":[43,60],"terms":[44],"for":[45,54,215,262,268],"stretching":[46],"bending.":[48],"Care":[49],"was":[50,161,212],"taken":[51],"to":[52,92,97,134,145,181],"account":[53],"self\u2010polarization":[56],"gas\u2010phase":[58],"monomer":[59],"corrections":[61],"during":[62],"parameterization,":[64],"which":[65],"have":[66],"typically":[67],"been":[68],"ignored":[69],"in":[70,199],"past":[71],"studies.":[72],"results":[74,290],"indicate":[75],"that":[76],"an":[77],"increased":[78],"Lennard\u2010Jones":[79],"repulsive":[80],"coefficient":[81],"slightly":[83],"scaled":[84],"partial":[85],"charges":[86],"required":[88],"when":[89],"adding":[90],"flexibility":[91],"reliably":[98],"reproduce":[99],"experimental":[101,204,275],"density,":[102],"energy,":[103],"O":[105,107],"\u20db":[106],"radial":[108],"distribution":[109],"at":[113,173,195],"298":[114],"K":[115,197],"1":[117],"atm.":[118],"Analysis":[119],"power":[122],"spectrum":[123],"derived":[124],"from":[125],"H\u2010velocity":[127],"autocorrelation":[128],"allowed":[130],"be":[135],"evaluated":[136],"further":[137],"refined":[139],"by":[140,300],"adjusting":[141],"valence":[143],"forces":[144,184],"fit":[146],"vibrational":[148],"frequencies":[149],"gas":[152],"liquid.":[154],"Once":[155],"consistent":[157,272],"set":[158],"parameters":[160],"determined,":[162],"static":[164],"dielectric":[165,188],"were":[171,248],"calculated":[172,194,255],"two":[174],"temperatures":[175],"reaction":[178],"field":[179],"method":[180],"treat":[182],"long\u2010range":[183],"correlations.":[186],"constant":[189],"75":[191],"\u00b1":[192,260,266],"7":[193],"300":[196],"good":[200],"agreement":[201],"value":[205],"78.5.":[207],"Kirkwood":[209],"g":[210],"factor":[211],"also":[213],"examined":[214],"temperature":[216],"dependence":[217],"showed":[219],"correct":[221],"increasing":[222],"behavior":[223],"decreasing":[225],"T":[226],".":[227],"As":[228],"final":[230],"check":[231],"potential,":[235],"free":[237],"energies":[238,257],"solvation":[240,256],"molecule":[245],"neon":[247,269],"predicted":[249],"thermodynamic":[251],"perturbation":[252],"methods.":[253],"\u22127.0":[259],"0.8":[261],"2.7":[265,280],"0.7":[267],"both":[271],"values":[276],"\u22126.3":[278],"kcal/mol.":[281],"Comparisons":[282],"made":[284],"throughout":[285],"study":[287],"previous":[292],"\u00a9":[298],"1995":[299],"John":[301],"Wiley":[302],"&amp;":[303],"Sons,":[304],"Inc.":[305]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":8},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":6}],"updated_date":"2026-03-13T16:22:10.518609","created_date":"2025-10-10T00:00:00"}
