{"id":"https://openalex.org/W1975409477","doi":"https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<730::aid-jcc9>3.0.co;2-v","title":"Molecular mechanics (MM4) vibrational frequency calculations for alkenes and conjugated hydrocarbons","display_name":"Molecular mechanics (MM4) vibrational frequency calculations for alkenes and conjugated hydrocarbons","publication_year":1996,"publication_date":"1996-04-01","ids":{"openalex":"https://openalex.org/W1975409477","doi":"https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<730::aid-jcc9>3.0.co;2-v","mag":"1975409477"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199604)17:5/6<730::aid-jcc9>3.0.co;2-v","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<730::aid-jcc9>3.0.co;2-v","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/A5016459077","display_name":"Neysa Nevins","orcid":"https://orcid.org/0000-0003-2378-7283"},"institutions":[{"id":"https://openalex.org/I165733156","display_name":"University of Georgia","ror":"https://ror.org/00te3t702","country_code":"US","type":"education","lineage":["https://openalex.org/I165733156"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Neysa Nevins","raw_affiliation_strings":["Contribution from the Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2556","Contribution from the Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602\u20102556"],"affiliations":[{"raw_affiliation_string":"Contribution from the Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2556","institution_ids":["https://openalex.org/I165733156"]},{"raw_affiliation_string":"Contribution from the Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602\u20102556","institution_ids":["https://openalex.org/I165733156"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083305824","display_name":"Norman L. Allinger","orcid":null},"institutions":[{"id":"https://openalex.org/I165733156","display_name":"University of Georgia","ror":"https://ror.org/00te3t702","country_code":"US","type":"education","lineage":["https://openalex.org/I165733156"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Norman L. Allinger","raw_affiliation_strings":["Contribution from the Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2556","Contribution from the Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602\u20102556"],"affiliations":[{"raw_affiliation_string":"Contribution from the Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2556","institution_ids":["https://openalex.org/I165733156"]},{"raw_affiliation_string":"Contribution from the Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602\u20102556","institution_ids":["https://openalex.org/I165733156"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5083305824"],"corresponding_institution_ids":["https://openalex.org/I165733156"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":3.7434,"has_fulltext":false,"cited_by_count":74,"citation_normalized_percentile":{"value":0.94569983,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"17","issue":"5-6","first_page":"730","last_page":"746"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"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/T11878","display_name":"Solid-state spectroscopy and crystallography","score":0.9990000128746033,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9984999895095825,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/conjugated-system","display_name":"Conjugated system","score":0.8356375098228455},{"id":"https://openalex.org/keywords/torsion","display_name":"Torsion (gastropod)","score":0.8128039240837097},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5961160659790039},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.37831106781959534},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.3447314500808716},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.19660937786102295},{"id":"https://openalex.org/keywords/polymer","display_name":"Polymer","score":0.06842634081840515}],"concepts":[{"id":"https://openalex.org/C112613896","wikidata":"https://www.wikidata.org/wiki/Q898370","display_name":"Conjugated system","level":3,"score":0.8356375098228455},{"id":"https://openalex.org/C77461463","wikidata":"https://www.wikidata.org/wiki/Q7827201","display_name":"Torsion (gastropod)","level":2,"score":0.8128039240837097},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5961160659790039},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.37831106781959534},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3447314500808716},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.19660937786102295},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.06842634081840515},{"id":"https://openalex.org/C141071460","wikidata":"https://www.wikidata.org/wiki/Q40821","display_name":"Surgery","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199604)17:5/6<730::aid-jcc9>3.0.co;2-v","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<730::aid-jcc9>3.0.co;2-v","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":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":30,"referenced_works":["https://openalex.org/W588696479","https://openalex.org/W1965224151","https://openalex.org/W1966902779","https://openalex.org/W1967570113","https://openalex.org/W1974097449","https://openalex.org/W1976823890","https://openalex.org/W1981866380","https://openalex.org/W1983835188","https://openalex.org/W1987799527","https://openalex.org/W2001076757","https://openalex.org/W2011587710","https://openalex.org/W2014698996","https://openalex.org/W2016285581","https://openalex.org/W2017025427","https://openalex.org/W2019738575","https://openalex.org/W2031021251","https://openalex.org/W2031355142","https://openalex.org/W2049658304","https://openalex.org/W2051707493","https://openalex.org/W2059003819","https://openalex.org/W2069423105","https://openalex.org/W2081428561","https://openalex.org/W2083940505","https://openalex.org/W2154549088","https://openalex.org/W2314564579","https://openalex.org/W2316845233","https://openalex.org/W3004450179","https://openalex.org/W4231112918","https://openalex.org/W4233106442","https://openalex.org/W4239781016"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W2607424097","https://openalex.org/W2606230654","https://openalex.org/W2384464875","https://openalex.org/W2319480705"],"abstract_inverted_index":{"Vibrational":[0],"frequencies":[1,62,127,137],"for":[2,29,35,47,52,84,112],"11":[3],"alkenes":[4,31,48,113],"and":[5,23,32,49,68,76,114],"8":[6],"conjugated":[7,37,53,85,115,129],"hydrocarbons":[8,116],"have":[9],"been":[10,88],"analyzed":[11],"with":[12,93],"MM4.":[13,152],"The":[14,80,102,121],"root":[15],"mean":[16],"square":[17],"(rms)":[18],"difference":[19],"between":[20],"the":[21,109,135,145],"experimental":[22],"MM4":[24,56],"values":[25],"is":[26],"25":[27],"cm\u22121":[28,34,46,51],"seven":[30],"31":[33],"eight":[36],"hydrocarbons,":[38],"compared":[39],"to":[40,90,108],"MM3":[41],"rms":[42],"differences":[43],"of":[44,97,104,147],"38":[45],"52":[50],"hydrocarbons.":[54,130],"New":[55],"cross-terms":[57],"which":[58,70],"primarily":[59],"affect":[60],"vibrational":[61,136],"include":[63],"bend-torsion-bend,":[64],"improper":[65],"torsion-torsion-improper":[66],"torsion,":[67],"stretch\u2013stretch,":[69],"improve":[71,118],"in-plane":[72],"bending,":[73,75],"out-of-plane":[74,125],"stretching":[77,81],"frequencies,":[78],"respectively.":[79],"force":[82],"parameter":[83],"bonds":[86],"has":[87],"changed":[89],"vary":[91],"quadratically":[92],"bond":[94],"order":[95],"(instead":[96],"linearly,":[98],"as":[99],"in":[100,128,134,141,144],"MM3).":[101],"addition":[103],"a":[105],"V4":[106],"term":[107],"torsional":[110,119],"potential":[111],"helps":[117],"frequencies.":[120],"torsion\u2013torsion":[122],"cross-term":[123],"increases":[124],"bending":[126],"This":[131],"overall":[132],"improvement":[133],"does":[138],"not":[139],"result":[140],"any":[142],"sacrifice":[143],"accuracy":[146],"other":[148],"quantities":[149],"calculated":[150],"by":[151,155],"\u00a9":[153],"1996":[154],"John":[156],"Wiley":[157],"&":[158],"Sons,":[159],"Inc.":[160]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
