{"id":"https://openalex.org/W2166114438","doi":"https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<553::aid-jcc3>3.0.co;2-t","title":"Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94","display_name":"Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94","publication_year":1996,"publication_date":"1996-04-01","ids":{"openalex":"https://openalex.org/W2166114438","doi":"https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<553::aid-jcc3>3.0.co;2-t","mag":"2166114438"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199604)17:5/6<553::aid-jcc3>3.0.co;2-t","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<553::aid-jcc3>3.0.co;2-t","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/A5008652841","display_name":"Thomas A. Halgren","orcid":null},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Thomas A. Halgren","raw_affiliation_strings":["Department of Molecular Design and Diversity, Merck Research Laboratories, P.O. Box 2000, Rahway, New Jersey 07065"],"affiliations":[{"raw_affiliation_string":"Department of Molecular Design and Diversity, Merck Research Laboratories, P.O. Box 2000, Rahway, New Jersey 07065","institution_ids":["https://openalex.org/I1285764155"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5008652841"],"corresponding_institution_ids":["https://openalex.org/I1285764155"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":5.955,"has_fulltext":false,"cited_by_count":828,"citation_normalized_percentile":{"value":0.97086521,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"17","issue":"5-6","first_page":"553","last_page":"586"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9998999834060669,"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":0.9998999834060669,"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/T12967","display_name":"Molecular Spectroscopy and Structure","score":0.9991000294685364,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9973000288009644,"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/bond-length","display_name":"Bond length","score":0.8562456369400024},{"id":"https://openalex.org/keywords/molecular-geometry","display_name":"Molecular geometry","score":0.7088382840156555},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.6968984603881836},{"id":"https://openalex.org/keywords/anharmonicity","display_name":"Anharmonicity","score":0.6211951375007629},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5388161540031433},{"id":"https://openalex.org/keywords/potential-energy","display_name":"Potential energy","score":0.44985637068748474},{"id":"https://openalex.org/keywords/root-mean-square","display_name":"Root mean square","score":0.44963759183883667},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.43586140871047974},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.42913639545440674},{"id":"https://openalex.org/keywords/quadratic-equation","display_name":"Quadratic equation","score":0.417715847492218},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.4147912263870239},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.40261733531951904},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3935086131095886},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3734450340270996},{"id":"https://openalex.org/keywords/computational-physics","display_name":"Computational physics","score":0.3287712335586548},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.2825073003768921},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.23822224140167236},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.22181487083435059},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.21597179770469666}],"concepts":[{"id":"https://openalex.org/C155860418","wikidata":"https://www.wikidata.org/wiki/Q863695","display_name":"Bond length","level":3,"score":0.8562456369400024},{"id":"https://openalex.org/C193547582","wikidata":"https://www.wikidata.org/wiki/Q911331","display_name":"Molecular geometry","level":3,"score":0.7088382840156555},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.6968984603881836},{"id":"https://openalex.org/C147724859","wikidata":"https://www.wikidata.org/wiki/Q545228","display_name":"Anharmonicity","level":2,"score":0.6211951375007629},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5388161540031433},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.44985637068748474},{"id":"https://openalex.org/C71907059","wikidata":"https://www.wikidata.org/wiki/Q223323","display_name":"Root mean square","level":2,"score":0.44963759183883667},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.43586140871047974},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.42913639545440674},{"id":"https://openalex.org/C129844170","wikidata":"https://www.wikidata.org/wiki/Q41299","display_name":"Quadratic equation","level":2,"score":0.417715847492218},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.4147912263870239},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.40261733531951904},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3935086131095886},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3734450340270996},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.3287712335586548},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.2825073003768921},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.23822224140167236},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.22181487083435059},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.21597179770469666}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199604)17:5/6<553::aid-jcc3>3.0.co;2-t","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<553::aid-jcc3>3.0.co;2-t","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":[{"score":0.7799999713897705,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":114,"referenced_works":["https://openalex.org/W588696479","https://openalex.org/W1557537260","https://openalex.org/W1568258580","https://openalex.org/W1586522634","https://openalex.org/W1588877168","https://openalex.org/W1589115731","https://openalex.org/W1614264962","https://openalex.org/W1669340723","https://openalex.org/W1963879373","https://openalex.org/W1966202150","https://openalex.org/W1966902779","https://openalex.org/W1967482220","https://openalex.org/W1967705193","https://openalex.org/W1968188460","https://openalex.org/W1968402998","https://openalex.org/W1969796858","https://openalex.org/W1969894411","https://openalex.org/W1971490341","https://openalex.org/W1971812126","https://openalex.org/W1971902044","https://openalex.org/W1973738609","https://openalex.org/W1974227818","https://openalex.org/W1975013380","https://openalex.org/W1975244747","https://openalex.org/W1975756228","https://openalex.org/W1976328813","https://openalex.org/W1976526611","https://openalex.org/W1982012667","https://openalex.org/W1983743163","https://openalex.org/W1984370223","https://openalex.org/W1987702182","https://openalex.org/W1988790151","https://openalex.org/W1990140012","https://openalex.org/W1993007154","https://openalex.org/W1993831022","https://openalex.org/W1993955739","https://openalex.org/W1994910095","https://openalex.org/W1995910974","https://openalex.org/W2004333877","https://openalex.org/W2006290337","https://openalex.org/W2006892497","https://openalex.org/W2007467270","https://openalex.org/W2008459869","https://openalex.org/W2008913060","https://openalex.org/W2008918025","https://openalex.org/W2012433641","https://openalex.org/W2013745648","https://openalex.org/W2014962321","https://openalex.org/W2015509649","https://openalex.org/W2019738575","https://openalex.org/W2020330861","https://openalex.org/W2023717859","https://openalex.org/W2025294268","https://openalex.org/W2028628785","https://openalex.org/W2030447542","https://openalex.org/W2030971064","https://openalex.org/W2031200077","https://openalex.org/W2031274716","https://openalex.org/W2032148594","https://openalex.org/W2034336667","https://openalex.org/W2035337015","https://openalex.org/W2035943082","https://openalex.org/W2036966125","https://openalex.org/W2038533771","https://openalex.org/W2038618182","https://openalex.org/W2039977408","https://openalex.org/W2040086703","https://openalex.org/W2042439230","https://openalex.org/W2044303111","https://openalex.org/W2044593526","https://openalex.org/W2048207742","https://openalex.org/W2049658304","https://openalex.org/W2051707493","https://openalex.org/W2055122330","https://openalex.org/W2055402042","https://openalex.org/W2058217099","https://openalex.org/W2059664141","https://openalex.org/W2065729280","https://openalex.org/W2067985583","https://openalex.org/W2070281688","https://openalex.org/W2070340227","https://openalex.org/W2075684765","https://openalex.org/W2076318451","https://openalex.org/W2078119101","https://openalex.org/W2079642897","https://openalex.org/W2081090198","https://openalex.org/W2085775601","https://openalex.org/W2085822586","https://openalex.org/W2091205721","https://openalex.org/W2092144837","https://openalex.org/W2093415757","https://openalex.org/W2094449399","https://openalex.org/W2094543452","https://openalex.org/W2094966898","https://openalex.org/W2095296924","https://openalex.org/W2154549088","https://openalex.org/W2155430111","https://openalex.org/W2170507872","https://openalex.org/W2332041736","https://openalex.org/W2502764147","https://openalex.org/W2943419509","https://openalex.org/W2949188431","https://openalex.org/W2949532249","https://openalex.org/W2950996270","https://openalex.org/W2951498233","https://openalex.org/W2951559564","https://openalex.org/W2951669052","https://openalex.org/W2951986274","https://openalex.org/W2952554548","https://openalex.org/W2953003901","https://openalex.org/W3147988781","https://openalex.org/W4237215357","https://openalex.org/W4250923154","https://openalex.org/W4251198924"],"related_works":["https://openalex.org/W2510396871","https://openalex.org/W2963075460","https://openalex.org/W2161357890","https://openalex.org/W2610572818","https://openalex.org/W2052054125","https://openalex.org/W2090915582","https://openalex.org/W2084608148","https://openalex.org/W2126638516","https://openalex.org/W1964334027","https://openalex.org/W1987372093"],"abstract_inverted_index":{"This":[0],"article":[1],"describes":[2,33],"the":[3,16,20,34,44,64,81,117,250],"parameterization":[4,70],"and":[5,12,29,31,43,50,71,94,109,170,194,206,255],"performance":[6,310],"of":[7,36,46,106,174,203,219,296],"MMFF94":[8,61,88,187,193,260,274,288],"for":[9,19,96,153,159,182,210,264,267,292,299,314],"molecular":[10,183],"geometries":[11,184,254],"deformations.":[13],"It":[14],"defines":[15],"form":[17],"used":[18,67],"valence-coordinate":[21],"terms":[22],"that":[23,60,73,168,226,259],"represent":[24],"variations":[25],"in":[26,68,127,141,161,232],"bond":[27,48,92,114,123,138],"lengths":[28,49,93,124],"angles,":[30],"it":[32,130,282],"derivation":[35,45,75,222],"quadratic":[37],"force":[38,156],"constants":[39],"from":[40,52,76,278],"HF/6-31G*":[41],"data":[42,66,78,306],"reference":[47],"angles":[51,95,115],"fits":[53],"to":[54,83,116,134,145,252,286],"MP2/6-31G*-optimized":[55],"geometries.":[56],"Comparisons":[57],"offered":[58],"show":[59,167],"accurately":[62],"reproduces":[63,89,113,121],"computational":[65,279],"its":[69,74],"demonstrate":[72,258],"such":[77,315],"simultaneously":[79],"confers":[80],"ability":[82],"reproduce":[84],"experiment.":[85],"In":[86,216],"particular,":[87],"experimentally":[90],"determined":[91],"30":[97],"organic":[98,214,265],"molecules":[99],"with":[100,289],"root":[101],"mean":[102],"square":[103],"(rms)":[104],"deviations":[105,200],"0.014":[107],"\u00c5":[108],"1.2\u00b0,":[110],"respectively.":[111],"MM3":[112,195,269],"same":[118],"accuracy,":[119],"but":[120],"experimental":[122,137,253,305],"more":[125],"accurately,":[126],"part":[128],"because":[129],"was":[131,143],"fit":[132,144],"directly":[133],"thermally":[135],"averaged":[136],"lengths;":[139],"MMFF94,":[140],"contrast,":[142],"(usually":[146],"shorter)":[147],"energy-minimum":[148],"values,":[149],"as":[150],"is":[151,275],"proper":[152],"an":[154],"anharmonic":[155],"field":[157],"intended":[158],"use":[160],"molecular-dynamics":[162],"simulations.":[163],"The":[164],"comparisons":[165,251],"also":[166],"UFF":[169],"a":[171,217,293],"recent":[172],"version":[173],"CHARMm":[175],"(QUANTA":[176],"3.3":[177],"parameterization)":[178],"are":[179],"less":[180],"accurate":[181],"than":[185],"either":[186],"or":[188,302],"MM3.":[189],"For":[190],"vibrational":[191,256],"frequencies,":[192],"give":[196],"comparable":[197],"overall":[198],"rms":[199],"versus":[201],"experiment":[202],"61":[204],"cm\u22121":[205,231],"57":[207],"cm\u22121,":[208],"respectively,":[209],"15":[211],"small,":[212],"mostly":[213],"molecules.":[215],"number":[218],"instances,":[220],"MM3's":[221],"employed":[223],"observed":[224],"frequencies":[225,237,257],"differ":[227],"substantially\u2014by":[228],"nearly":[229],"400":[230],"one":[233],"case\u2014from":[234],"other":[235],"published":[236],"which":[238,268,300],"had":[239],"themselves":[240],"been":[241,271,284],"confirmed":[242],"theoretically":[243],"by":[244],"good-quality":[245],"ab":[246],"initio":[247],"calculations.":[248],"Overall,":[249],"achieves":[261],"MM3-like":[262],"accuracy":[263],"systems":[266,298],"has":[270,283],"parameterized.":[272],"Because":[273],"derived":[276],"mainly":[277],"data,":[280],"however,":[281],"possible":[285],"parameterize":[287],"equal":[290],"rigor":[291],"wide":[294],"variety":[295],"additional":[297],"little":[301],"no":[303],"useful":[304],"exist.":[307],"Equally":[308],"good":[309],"can":[311],"be":[312],"expected":[313],"systems.":[316],"\u00a9":[317],"John":[318],"Wiley":[319],"&":[320],"Sons,":[321],"Inc.":[322]},"counts_by_year":[{"year":2026,"cited_by_count":12},{"year":2025,"cited_by_count":33},{"year":2024,"cited_by_count":26},{"year":2023,"cited_by_count":37},{"year":2022,"cited_by_count":39},{"year":2021,"cited_by_count":47},{"year":2020,"cited_by_count":43},{"year":2019,"cited_by_count":33},{"year":2018,"cited_by_count":32},{"year":2017,"cited_by_count":36},{"year":2016,"cited_by_count":32},{"year":2015,"cited_by_count":32},{"year":2014,"cited_by_count":37},{"year":2013,"cited_by_count":35},{"year":2012,"cited_by_count":30}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}
