{"id":"https://openalex.org/W2024077157","doi":"https://doi.org/10.1002/jcc.540150304","title":"Molecular mechanics (MM3) calculations on alkyl radicals","display_name":"Molecular mechanics (MM3) calculations on alkyl radicals","publication_year":1994,"publication_date":"1994-03-01","ids":{"openalex":"https://openalex.org/W2024077157","doi":"https://doi.org/10.1002/jcc.540150304","mag":"2024077157"},"language":"en","primary_location":{"id":"doi:10.1002/jcc.540150304","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150304","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/A5100738739","display_name":"Ruifeng Liu","orcid":"https://orcid.org/0000-0002-3063-7673"},"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":"Ruifeng Liu","raw_affiliation_strings":["Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602"],"affiliations":[{"raw_affiliation_string":"Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602","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":["Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602"],"affiliations":[{"raw_affiliation_string":"Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia 30602","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":1.5109,"has_fulltext":false,"cited_by_count":25,"citation_normalized_percentile":{"value":0.79698584,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"15","issue":"3","first_page":"283","last_page":"299"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9997000098228455,"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":0.9997000098228455,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.9994999766349792,"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"}},{"id":"https://openalex.org/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/radical","display_name":"Radical","score":0.7599566578865051},{"id":"https://openalex.org/keywords/alkyl","display_name":"Alkyl","score":0.633293092250824},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6272684931755066},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.6149959564208984},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.5926969647407532},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.5880565047264099},{"id":"https://openalex.org/keywords/molecular-mechanics","display_name":"Molecular mechanics","score":0.5418338179588318},{"id":"https://openalex.org/keywords/cover","display_name":"Cover (algebra)","score":0.4992518424987793},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.4422389268875122},{"id":"https://openalex.org/keywords/standard-enthalpy-of-formation","display_name":"Standard enthalpy of formation","score":0.4422212839126587},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.31748515367507935},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.19181093573570251},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.17582738399505615},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.1640477180480957},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.11794793605804443},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.08212673664093018}],"concepts":[{"id":"https://openalex.org/C139066938","wikidata":"https://www.wikidata.org/wiki/Q185056","display_name":"Radical","level":2,"score":0.7599566578865051},{"id":"https://openalex.org/C2780263894","wikidata":"https://www.wikidata.org/wiki/Q335268","display_name":"Alkyl","level":2,"score":0.633293092250824},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6272684931755066},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.6149959564208984},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5926969647407532},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.5880565047264099},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.5418338179588318},{"id":"https://openalex.org/C2780428219","wikidata":"https://www.wikidata.org/wiki/Q16952335","display_name":"Cover (algebra)","level":2,"score":0.4992518424987793},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.4422389268875122},{"id":"https://openalex.org/C147368240","wikidata":"https://www.wikidata.org/wiki/Q721706","display_name":"Standard enthalpy of formation","level":2,"score":0.4422212839126587},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.31748515367507935},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.19181093573570251},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.17582738399505615},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1640477180480957},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.11794793605804443},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.08212673664093018},{"id":"https://openalex.org/C78519656","wikidata":"https://www.wikidata.org/wiki/Q101333","display_name":"Mechanical engineering","level":1,"score":0.0},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/jcc.540150304","is_oa":false,"landing_page_url":"https://doi.org/10.1002/jcc.540150304","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":[{"display_name":"Affordable and clean energy","score":0.5600000023841858,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":29,"referenced_works":["https://openalex.org/W1658820056","https://openalex.org/W1964242079","https://openalex.org/W1964981423","https://openalex.org/W2000943531","https://openalex.org/W2003123240","https://openalex.org/W2013183479","https://openalex.org/W2014497832","https://openalex.org/W2014573547","https://openalex.org/W2021636251","https://openalex.org/W2022751124","https://openalex.org/W2027286128","https://openalex.org/W2029242047","https://openalex.org/W2036330669","https://openalex.org/W2037019860","https://openalex.org/W2041093077","https://openalex.org/W2048966605","https://openalex.org/W2051707493","https://openalex.org/W2065526927","https://openalex.org/W2068060399","https://openalex.org/W2068646030","https://openalex.org/W2069986303","https://openalex.org/W2076434713","https://openalex.org/W2084312472","https://openalex.org/W2085266717","https://openalex.org/W2089708647","https://openalex.org/W2344579384","https://openalex.org/W2951160406","https://openalex.org/W3004748628","https://openalex.org/W4254532566"],"related_works":["https://openalex.org/W1996733108","https://openalex.org/W2007369531","https://openalex.org/W1988279278","https://openalex.org/W2182607276","https://openalex.org/W4294771207","https://openalex.org/W2081461182","https://openalex.org/W2158570022","https://openalex.org/W2089533190","https://openalex.org/W2036866634","https://openalex.org/W1987372093"],"abstract_inverted_index":{"Abstract":[0],"The":[1],"MM3":[2],"force":[3],"field":[4],"has":[5],"been":[6,22],"extended":[7],"to":[8,26],"cover":[9],"alkyl":[10],"radicals.":[11],"Structures,":[12],"conformational":[13],"energies,":[14],"vibrational":[15],"spectra,":[16],"and":[17],"heats":[18],"of":[19],"formation":[20],"have":[21],"well":[23],"fit,":[24],"mostly":[25],"ab":[27],"initio":[28],"data.":[29],"\u00a9":[30],"1994":[31],"by":[32],"John":[33],"Wiley":[34],"&":[35],"Sons,":[36],"Inc.":[37]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}