{"id":"https://openalex.org/W1968676755","doi":"https://doi.org/10.1177/109434209000400212","title":"Quantum Chemical Molecular Models for Fluorinated Polymers: Visualization of Structures and Vibrational Motions","display_name":"Quantum Chemical Molecular Models for Fluorinated Polymers: Visualization of Structures and Vibrational Motions","publication_year":1990,"publication_date":"1990-06-01","ids":{"openalex":"https://openalex.org/W1968676755","doi":"https://doi.org/10.1177/109434209000400212","mag":"1968676755"},"language":"en","primary_location":{"id":"doi:10.1177/109434209000400212","is_oa":false,"landing_page_url":"https://doi.org/10.1177/109434209000400212","pdf_url":null,"source":{"id":"https://openalex.org/S4210187582","display_name":"The International Journal of Supercomputing Applications","issn_l":"0890-2720","issn":["0890-2720"],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/P4310320017","host_organization_name":"SAGE Publishing","host_organization_lineage":["https://openalex.org/P4310320017"],"host_organization_lineage_names":["SAGE Publishing"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The International Journal of Supercomputing Applications","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/A5089126712","display_name":"David A. Dixon","orcid":"https://orcid.org/0000-0002-9492-0056"},"institutions":[{"id":"https://openalex.org/I1316910977","display_name":"DuPont (United States)","ror":"https://ror.org/03g3m1w62","country_code":"US","type":"company","lineage":["https://openalex.org/I1316910977"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"David A. Dixon","raw_affiliation_strings":["E. I. DU PONT DE NEMOURS & COMPANY EXPERIMENTAL STATION WILMINGTON, DELAWARE 19880-0328"],"affiliations":[{"raw_affiliation_string":"E. I. DU PONT DE NEMOURS & COMPANY EXPERIMENTAL STATION WILMINGTON, DELAWARE 19880-0328","institution_ids":["https://openalex.org/I1316910977"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112624553","display_name":"William B. Farnham","orcid":null},"institutions":[{"id":"https://openalex.org/I1316910977","display_name":"DuPont (United States)","ror":"https://ror.org/03g3m1w62","country_code":"US","type":"company","lineage":["https://openalex.org/I1316910977"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"William B. Farnham","raw_affiliation_strings":["E. I. DU PONT DE NEMOURS & COMPANY EXPERIMENTAL STATION WILMINGTON, DELAWARE 19880-0328"],"affiliations":[{"raw_affiliation_string":"E. I. DU PONT DE NEMOURS & COMPANY EXPERIMENTAL STATION WILMINGTON, DELAWARE 19880-0328","institution_ids":["https://openalex.org/I1316910977"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5034128113","display_name":"Patrick J. Capobianco","orcid":null},"institutions":[{"id":"https://openalex.org/I1316910977","display_name":"DuPont (United States)","ror":"https://ror.org/03g3m1w62","country_code":"US","type":"company","lineage":["https://openalex.org/I1316910977"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Patrick J. Capobianco","raw_affiliation_strings":["CRAY RESEARCH, INC. % E.I. DU PONT DE NEMOURS & COMPANY EXPERIMENTAL STATION WILMINGTON, DELAWARE 19880-0320"],"affiliations":[{"raw_affiliation_string":"CRAY RESEARCH, INC. % E.I. DU PONT DE NEMOURS & COMPANY EXPERIMENTAL STATION WILMINGTON, DELAWARE 19880-0320","institution_ids":["https://openalex.org/I1316910977"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5089126712"],"corresponding_institution_ids":["https://openalex.org/I1316910977"],"apc_list":null,"apc_paid":null,"fwci":0.8564,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.65286727,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"4","issue":"2","first_page":"134","last_page":"149"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12646","display_name":"Inorganic Fluorides and Related Compounds","score":0.9902999997138977,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12646","display_name":"Inorganic Fluorides and Related Compounds","score":0.9902999997138977,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9898999929428101,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.9783999919891357,"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":0.7369411587715149},{"id":"https://openalex.org/keywords/steric-effects","display_name":"Steric effects","score":0.7085913419723511},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5500440001487732},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.5284673571586609},{"id":"https://openalex.org/keywords/quantum-chemistry","display_name":"Quantum chemistry","score":0.5127895474433899},{"id":"https://openalex.org/keywords/molecular-orbital","display_name":"Molecular orbital","score":0.5113767981529236},{"id":"https://openalex.org/keywords/molecular-vibration","display_name":"Molecular vibration","score":0.5028545260429382},{"id":"https://openalex.org/keywords/normal-mode","display_name":"Normal mode","score":0.5019125938415527},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.47335338592529297},{"id":"https://openalex.org/keywords/molecular-geometry","display_name":"Molecular geometry","score":0.47089770436286926},{"id":"https://openalex.org/keywords/molecular-mechanics","display_name":"Molecular mechanics","score":0.4648531675338745},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"Electronic structure","score":0.44817718863487244},{"id":"https://openalex.org/keywords/degrees-of-freedom","display_name":"Degrees of freedom (physics and chemistry)","score":0.43952250480651855},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4266432523727417},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.41232171654701233},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.3782973885536194},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.36499571800231934},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.200386643409729},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.19108787178993225},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.14166516065597534},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.13394731283187866},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.12459295988082886},{"id":"https://openalex.org/keywords/vibration","display_name":"Vibration","score":0.11857059597969055}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7369411587715149},{"id":"https://openalex.org/C201194858","wikidata":"https://www.wikidata.org/wiki/Q898238","display_name":"Steric effects","level":2,"score":0.7085913419723511},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5500440001487732},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.5284673571586609},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.5127895474433899},{"id":"https://openalex.org/C139358910","wikidata":"https://www.wikidata.org/wiki/Q725417","display_name":"Molecular orbital","level":3,"score":0.5113767981529236},{"id":"https://openalex.org/C24123453","wikidata":"https://www.wikidata.org/wiki/Q900121","display_name":"Molecular vibration","level":3,"score":0.5028545260429382},{"id":"https://openalex.org/C32758168","wikidata":"https://www.wikidata.org/wiki/Q900488","display_name":"Normal mode","level":3,"score":0.5019125938415527},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.47335338592529297},{"id":"https://openalex.org/C193547582","wikidata":"https://www.wikidata.org/wiki/Q911331","display_name":"Molecular geometry","level":3,"score":0.47089770436286926},{"id":"https://openalex.org/C25057246","wikidata":"https://www.wikidata.org/wiki/Q1344441","display_name":"Molecular mechanics","level":3,"score":0.4648531675338745},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.44817718863487244},{"id":"https://openalex.org/C208081375","wikidata":"https://www.wikidata.org/wiki/Q274502","display_name":"Degrees of freedom (physics and chemistry)","level":2,"score":0.43952250480651855},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4266432523727417},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.41232171654701233},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3782973885536194},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.36499571800231934},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.200386643409729},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.19108787178993225},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.14166516065597534},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.13394731283187866},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.12459295988082886},{"id":"https://openalex.org/C198394728","wikidata":"https://www.wikidata.org/wiki/Q3695508","display_name":"Vibration","level":2,"score":0.11857059597969055},{"id":"https://openalex.org/C93275456","wikidata":"https://www.wikidata.org/wiki/Q756449","display_name":"Supramolecular chemistry","level":3,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1177/109434209000400212","is_oa":false,"landing_page_url":"https://doi.org/10.1177/109434209000400212","pdf_url":null,"source":{"id":"https://openalex.org/S4210187582","display_name":"The International Journal of Supercomputing Applications","issn_l":"0890-2720","issn":["0890-2720"],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/P4310320017","host_organization_name":"SAGE Publishing","host_organization_lineage":["https://openalex.org/P4310320017"],"host_organization_lineage_names":["SAGE Publishing"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The International Journal of Supercomputing Applications","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"},{"id":"https://openalex.org/F4320332374","display_name":"Ames Research Center","ror":"https://ror.org/02acart68"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":36,"referenced_works":["https://openalex.org/W49009436","https://openalex.org/W93553332","https://openalex.org/W157150274","https://openalex.org/W200615860","https://openalex.org/W595199935","https://openalex.org/W1482089453","https://openalex.org/W1579808218","https://openalex.org/W1596002078","https://openalex.org/W1976498607","https://openalex.org/W2002174091","https://openalex.org/W2006787354","https://openalex.org/W2009864835","https://openalex.org/W2012042639","https://openalex.org/W2028022118","https://openalex.org/W2029139298","https://openalex.org/W2029954080","https://openalex.org/W2030918081","https://openalex.org/W2044940178","https://openalex.org/W2045534854","https://openalex.org/W2049387982","https://openalex.org/W2049537163","https://openalex.org/W2058363175","https://openalex.org/W2066073090","https://openalex.org/W2067302659","https://openalex.org/W2075336417","https://openalex.org/W2085452703","https://openalex.org/W2091354347","https://openalex.org/W2093696361","https://openalex.org/W2095585734","https://openalex.org/W2102516944","https://openalex.org/W2132173139","https://openalex.org/W2267084654","https://openalex.org/W2319399474","https://openalex.org/W2952223650","https://openalex.org/W4244142740","https://openalex.org/W4256380525"],"related_works":["https://openalex.org/W2414729539","https://openalex.org/W4298439279","https://openalex.org/W2949712398","https://openalex.org/W2069379715","https://openalex.org/W2167286512","https://openalex.org/W3166411799","https://openalex.org/W2609682104","https://openalex.org/W2113249526","https://openalex.org/W4377019760","https://openalex.org/W312674538"],"abstract_inverted_index":{"Ab":[0],"initio":[1],"molecular":[2,27],"orbital":[3],"theory":[4],"has":[5],"been":[6],"used":[7],"to":[8,48,117,133],"cal":[9],"culate":[10],"the":[11,34,51,64,76,88,92,100,118,122,129],"electronic":[12],"structure":[13],"of":[14,46,91,95,102,108,114,128],"model":[15],"perfluoroalkanes,":[16],"perfluoroethers,":[17],"and":[18,33,53,107],"a":[19,110],"fluorinated":[20],"macrocycle":[21],"that":[22,138],"binds":[23],"fluoride":[24],"ion.":[25],"The":[26,31,56,68,85],"geometries":[28],"were":[29,61,124],"optimized.":[30],"perfluoroalkanes":[32],"perfluoroethers":[35],"do":[36],"not":[37],"have":[38],"all":[39],"trans":[40],"configurations":[41],"but":[42],"rather":[43],"show":[44],"twisting":[45],"10\u00b0":[47],"20\u00b0":[49],"about":[50],"C-C":[52,119],"C-O":[54,115],"bonds.":[55],"molec":[57],"ular":[58],"force":[59],"fields":[60],"calculated":[62],"in":[63,75,121,142],"harmonic":[65],"ap":[66],"proximation.":[67],"low-frequency":[69],"normal":[70],"modes":[71,81],"are":[72,139],"dis":[73],"played":[74],"accompanying":[77],"video.":[78],"These":[79],"low-energy":[80],"involve":[82],"coupled":[83],"torsions.":[84],"visualization":[86,130],"shows":[87],"various":[89],"couplings":[90],"torsional":[93],"degrees":[94],"freedom.":[96],"Certain":[97],"features":[98,127],"including":[99],"presence":[101],"\"spectator\"":[103],"methyl":[104],"side":[105],"groups":[106],"only":[109],"small":[111],"cou":[112],"pling":[113],"torsions":[116],"bonds":[120],"chain":[123],"revealed.":[125],"Other":[126],"allow":[131],"one":[132],"study":[134],"sterically":[135],"accessible":[136],"sites":[137],"potentially":[140],"reactive":[141],"these":[143],"systems.":[144]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}