{"id":"https://openalex.org/W2165574222","doi":"https://doi.org/10.1002/jcc.540150302","title":"Force field calculations (MM3) on glyoxal, quinones, and related compounds","display_name":"Force field calculations (MM3) on glyoxal, quinones, and related compounds","publication_year":1994,"publication_date":"1994-03-01","ids":{"openalex":"https://openalex.org/W2165574222","doi":"https://doi.org/10.1002/jcc.540150302","mag":"2165574222"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540150302","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150302","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/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":["Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2556"],"affiliations":[{"raw_affiliation_string":"Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2556","institution_ids":["https://openalex.org/I165733156"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5109208319","display_name":"Yi Fan","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":false,"raw_author_name":"Yi Fan","raw_affiliation_strings":["Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2556"],"affiliations":[{"raw_affiliation_string":"Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602-2556","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":2.6295,"has_fulltext":false,"cited_by_count":26,"citation_normalized_percentile":{"value":0.9113627,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":95},"biblio":{"volume":"15","issue":"3","first_page":"251","last_page":"268"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9998000264167786,"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":0.9998000264167786,"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/T11746","display_name":"Inorganic and Organometallic Chemistry","score":0.9994000196456909,"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"}},{"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/chemistry","display_name":"Chemistry","score":0.7719403505325317},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.7080276608467102},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.7038652300834656},{"id":"https://openalex.org/keywords/glyoxal","display_name":"Glyoxal","score":0.6245757341384888},{"id":"https://openalex.org/keywords/dipole","display_name":"Dipole","score":0.60398268699646},{"id":"https://openalex.org/keywords/conjugated-system","display_name":"Conjugated system","score":0.594514012336731},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.52025306224823},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.4262852072715759},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.16623368859291077},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.09676128625869751},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.09406682848930359},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.07299774885177612}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7719403505325317},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.7080276608467102},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.7038652300834656},{"id":"https://openalex.org/C2777603720","wikidata":"https://www.wikidata.org/wiki/Q413465","display_name":"Glyoxal","level":2,"score":0.6245757341384888},{"id":"https://openalex.org/C173523689","wikidata":"https://www.wikidata.org/wiki/Q215589","display_name":"Dipole","level":2,"score":0.60398268699646},{"id":"https://openalex.org/C112613896","wikidata":"https://www.wikidata.org/wiki/Q898370","display_name":"Conjugated system","level":3,"score":0.594514012336731},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.52025306224823},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.4262852072715759},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.16623368859291077},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.09676128625869751},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.09406682848930359},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.07299774885177612},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"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:10.1002/jcc.540150302","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150302","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/7","display_name":"Affordable and clean energy","score":0.8799999952316284}],"awards":[],"funders":[{"id":"https://openalex.org/F4320332454","display_name":"American Chemical Society Petroleum Research Fund","ror":"https://ror.org/059dqb057"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":32,"referenced_works":["https://openalex.org/W1513881378","https://openalex.org/W1681159984","https://openalex.org/W1966902779","https://openalex.org/W1967482220","https://openalex.org/W1968072855","https://openalex.org/W1975013380","https://openalex.org/W1977747478","https://openalex.org/W1979832767","https://openalex.org/W1985589738","https://openalex.org/W1988594882","https://openalex.org/W1990563046","https://openalex.org/W2004847353","https://openalex.org/W2004973418","https://openalex.org/W2007328705","https://openalex.org/W2010824987","https://openalex.org/W2013712126","https://openalex.org/W2017135548","https://openalex.org/W2020701180","https://openalex.org/W2025142171","https://openalex.org/W2029601968","https://openalex.org/W2030037388","https://openalex.org/W2034978736","https://openalex.org/W2051707493","https://openalex.org/W2069332261","https://openalex.org/W2073721673","https://openalex.org/W2089831311","https://openalex.org/W2111156513","https://openalex.org/W2136885128","https://openalex.org/W2335111422","https://openalex.org/W2954351260","https://openalex.org/W3004463171","https://openalex.org/W4229616429"],"related_works":["https://openalex.org/W4310358474","https://openalex.org/W2354726824","https://openalex.org/W2056912948","https://openalex.org/W4295860470","https://openalex.org/W4246406362","https://openalex.org/W2098794976","https://openalex.org/W1992718450","https://openalex.org/W2089533190","https://openalex.org/W1987372093","https://openalex.org/W2065568674"],"abstract_inverted_index":{"Abstract":[0],"A":[1],"general":[2],"force":[3,88],"field":[4,89],"type":[5],"of":[6,29,39,49,93],"calculation":[7,92],"has":[8],"been":[9,57,72,80],"devised":[10],"in":[11,27,37,64],"connection":[12],"with":[13,96,106],"MM3":[14],"to":[15,74],"treat":[16],"1,2\u2010":[17],"and":[18,31,42,53,99,102],"1,4\u2010diketones,":[19],"both":[20],"when":[21,32],"they":[22,33],"are":[23,34],"not":[24,79],"conjugated":[25,35],"(as":[26,36],"derivatives":[28,38],"glyoxal)":[30],"ortho":[40],"\u2010":[41],"para":[43],"\u2010benzoquinone).":[44],"The":[45],"molecular":[46],"structures,":[47],"moments":[48],"inertia,":[50],"dipole":[51],"moments,":[52],"vibrational":[54],"spectra":[55],"have":[56,71,78],"examined":[58],"for":[59],"about":[60],"15":[61],"compounds,":[62],"some":[63],"several":[65],"conformations.":[66],"Ab":[67],"initio":[68],"calculations":[69],"(6\u201031G*)":[70],"used":[73],"determine":[75],"quantities":[76],"that":[77],"previously":[81],"defined":[82],"by":[83,111],"experiment.":[84],"In":[85],"general,":[86],"the":[87,91,94,100],"permits":[90],"structures":[95],"high":[97],"accuracy,":[98],"spectroscopic":[101],"conformational":[103],"energy":[104],"data":[105],"fair":[107],"accuracy.":[108],"\u00a9":[109],"1994":[110],"John":[112],"Wiley":[113],"&":[114],"Sons,":[115],"Inc.":[116]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}