{"id":"https://openalex.org/W2280968385","doi":"https://doi.org/10.1021/acs.jpcb.5b10203","title":"Polymer Optical Constants from Long-Range Corrected DFT Calculations","display_name":"Polymer Optical Constants from Long-Range Corrected DFT Calculations","publication_year":2016,"publication_date":"2016-02-26","ids":{"openalex":"https://openalex.org/W2280968385","doi":"https://doi.org/10.1021/acs.jpcb.5b10203","mag":"2280968385","pmid":"https://pubmed.ncbi.nlm.nih.gov/26918918"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jpcb.5b10203","doi":"https://doi.org/10.1021/acs.jpcb.5b10203","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpcb.5b10203","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry B","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"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/A5063761584","display_name":"Shintaro Maekawa","orcid":"https://orcid.org/0000-0001-8252-215X","observed_orcids":["https://orcid.org/0000-0001-8252-215X"]},"institutions":[{"id":"https://openalex.org/I4210152248","display_name":"Mitsui Chemicals (Japan)","ror":"https://ror.org/05wh5fw51","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210118089","https://openalex.org/I4210152248"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Shintaro Maekawa","raw_affiliation_strings":["R&D Center, Mitsui Chemicals, Inc., 580-32 Nagaura, Sodegaura, 299-0265, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"R&D Center, Mitsui Chemicals, Inc., 580-32 Nagaura, Sodegaura, 299-0265, Japan","institution_ids":["https://openalex.org/I4210152248"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5077592706","display_name":"Krzysztof Moorthi","orcid":"https://orcid.org/0000-0001-7947-9445","observed_orcids":["https://orcid.org/0000-0001-7947-9445"]},"institutions":[{"id":"https://openalex.org/I4210152248","display_name":"Mitsui Chemicals (Japan)","ror":"https://ror.org/05wh5fw51","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210118089","https://openalex.org/I4210152248"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Krzysztof Moorthi","raw_affiliation_strings":["R&D Center, Mitsui Chemicals, Inc., 580-32 Nagaura, Sodegaura, 299-0265, Japan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"R&D Center, Mitsui Chemicals, Inc., 580-32 Nagaura, Sodegaura, 299-0265, Japan","institution_ids":["https://openalex.org/I4210152248"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5077592706"],"corresponding_institution_ids":["https://openalex.org/I4210152248"],"apc_list":null,"apc_paid":null,"fwci":0.965,"has_fulltext":false,"cited_by_count":11,"citation_normalized_percentile":{"value":0.70858099,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":87,"max":97},"biblio":{"volume":"120","issue":"9","first_page":"2507","last_page":"2516"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.8784000277519226,"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":0.8784000277519226,"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/T11025","display_name":"Nonlinear Optical Materials Research","score":0.07980000227689743,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.0066999997943639755,"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/refractive-index","display_name":"refractive index","score":0.8569999933242798},{"id":"https://openalex.org/keywords/polymers","display_name":"polymers","score":0.7319999933242798},{"id":"https://openalex.org/keywords/long-range-corrected-functionals","display_name":"long-range corrected functionals","score":0.7910000085830688},{"id":"https://openalex.org/keywords/lorentz-lorenz-equation","display_name":"Lorentz-Lorenz equation","score":0.9449999928474426},{"id":"https://openalex.org/keywords/polarizability","display_name":"polarizability","score":0.9150000214576721},{"id":"https://openalex.org/keywords/cam-b3lyp","display_name":"CAM-B3LYP","score":0.8100000023841858},{"id":"https://openalex.org/keywords/polystyrene","display_name":"polystyrene","score":0.8799999952316284},{"id":"https://openalex.org/keywords/poly-methyl-methacrylate","display_name":"poly(methyl methacrylate)","score":0.9990000128746033},{"id":"https://openalex.org/keywords/cytop","display_name":"CYTOP","score":0.8029999732971191},{"id":"https://openalex.org/keywords/wavelength-dependent-refractive-index","display_name":"wavelength-dependent refractive index","score":0.7850000262260437},{"id":"https://openalex.org/keywords/exchange-correlation-functionals","display_name":"exchange-correlation functionals","score":0.7310000061988831}],"concepts":[{"id":"https://openalex.org/C139287275","wikidata":"https://www.wikidata.org/wiki/Q869891","display_name":"Polarizability","level":3,"score":0.7130387425422668},{"id":"https://openalex.org/C42067758","wikidata":"https://www.wikidata.org/wiki/Q174102","display_name":"Refractive index","level":2,"score":0.6500985622406006},{"id":"https://openalex.org/C2777922577","wikidata":"https://www.wikidata.org/wiki/Q146243","display_name":"Polystyrene","level":3,"score":0.6213086843490601},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.5340012311935425},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.5235174298286438},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4818783700466156},{"id":"https://openalex.org/C71907059","wikidata":"https://www.wikidata.org/wiki/Q223323","display_name":"Root mean square","level":2,"score":0.4398004412651062},{"id":"https://openalex.org/C9342510","wikidata":"https://www.wikidata.org/wiki/Q25406","display_name":"Coulomb","level":3,"score":0.43939706683158875},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3620319366455078},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.34361422061920166},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.33165013790130615},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.234104722738266},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.1422736644744873},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.13798648118972778},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.13126856088638306},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.07224971055984497},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jpcb.5b10203","doi":"https://doi.org/10.1021/acs.jpcb.5b10203","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jpcb.5b10203","pdf_url":null,"source":{"id":"https://openalex.org/S185621672","display_name":"The Journal of Physical Chemistry B","issn_l":"1520-5207","issn":["1520-5207","1520-6106"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-140","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Physical Chemistry B","raw_type":"journal-article"},{"id":"pmid:26918918","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26918918","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The journal of physical chemistry. B","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":58,"referenced_works":["https://openalex.org/W1613602913","https://openalex.org/W1901953051","https://openalex.org/W1964261217","https://openalex.org/W1970955985","https://openalex.org/W1981368803","https://openalex.org/W1983852130","https://openalex.org/W1986611849","https://openalex.org/W1986759412","https://openalex.org/W1988077198","https://openalex.org/W1990457755","https://openalex.org/W1996943850","https://openalex.org/W2000730732","https://openalex.org/W2001234951","https://openalex.org/W2001838359","https://openalex.org/W2007819329","https://openalex.org/W2008423326","https://openalex.org/W2010679523","https://openalex.org/W2013781193","https://openalex.org/W2015212694","https://openalex.org/W2023271753","https://openalex.org/W2026649262","https://openalex.org/W2028751304","https://openalex.org/W2033957278","https://openalex.org/W2036162082","https://openalex.org/W2038533471","https://openalex.org/W2042341095","https://openalex.org/W2053561221","https://openalex.org/W2053782536","https://openalex.org/W2053796807","https://openalex.org/W2062152935","https://openalex.org/W2062349118","https://openalex.org/W2062852634","https://openalex.org/W2069006374","https://openalex.org/W2070215740","https://openalex.org/W2077701262","https://openalex.org/W2079101324","https://openalex.org/W2079743616","https://openalex.org/W2086957099","https://openalex.org/W2087843069","https://openalex.org/W2088137738","https://openalex.org/W2093732472","https://openalex.org/W2095055094","https://openalex.org/W2096747776","https://openalex.org/W2137936379","https://openalex.org/W2139798297","https://openalex.org/W2143981217","https://openalex.org/W2146828290","https://openalex.org/W2148284063","https://openalex.org/W2149580961","https://openalex.org/W2166311663","https://openalex.org/W2311645662","https://openalex.org/W2319270743","https://openalex.org/W2331595768","https://openalex.org/W2333872936","https://openalex.org/W2483111992","https://openalex.org/W2497574078","https://openalex.org/W4240035468","https://openalex.org/W4299576998"],"related_works":["https://openalex.org/W2529447454","https://openalex.org/W2602833443","https://openalex.org/W2911568489","https://openalex.org/W4411045856","https://openalex.org/W2761609932","https://openalex.org/W2060933349","https://openalex.org/W4313483071","https://openalex.org/W2049935433","https://openalex.org/W1979700777","https://openalex.org/W2041969514"],"abstract_inverted_index":{"A":[0],"methodology":[1],"to":[2,41,45],"calculate":[3],"refractive":[4,101],"indices":[5],"of":[6,18,99],"plastics":[7],"based":[8],"on":[9],"the":[10,19,27,65,76,97,114],"Lorentz-Lorenz":[11],"equation":[12],"has":[13],"been":[14],"proposed.":[15],"The":[16,31,57],"polarizability":[17],"nonconjugated":[20],"polymer":[21],"repeat":[22,36],"units":[23],"is":[24,94],"predicted":[25],"using":[26],"long-range":[28,66],"corrected":[29],"functionals.":[30],"end":[32],"effect":[33],"corrections":[34],"in":[35,53,64],"unit":[37],"models":[38],"are":[39,117],"essential":[40],"achieve":[42],"accuracy":[43],"similar":[44],"that":[46],"observed":[47,95],"for":[48,70,85,96,104,109,112],"molecular":[49],"liquids":[50],"(ca.":[51],"1%":[52],"mean":[54],"absolute":[55],"deviation).":[56],"functionals":[58],"with":[59],"100%":[60],"Hartree-Fock":[61],"(HF)":[62],"exchange":[63],"limit":[67],"perform":[68],"best":[69],"aromatic":[71],"and":[72,108,120],"other":[73],"hydrogen-deficient":[74],"compounds;":[75],"Coulomb-attenuated":[77],"hybrid":[78],"exchange-correlation":[79],"functional":[80],"(CAM-B3LYP)":[81],"performs":[82],"very":[83],"well":[84],"hydrogen-rich":[86],"(usually,":[87],"fully":[88],"saturated)":[89],"compounds.":[90],"Exceptionally":[91],"good":[92],"agreement":[93],"sets":[98],"wavelength-dependent":[100],"index":[102],"data":[103],"polystyrene,":[105],"poly(methyl":[106],"methacrylate),":[107],"poly(perfluoro-4-vinyloxy-1-butene)":[110],"(CYTOP),":[111],"which":[113],"root-mean-square":[115],"deviations":[116],"0.004,":[118,121],"0.002,":[119],"respectively.":[122]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":4},{"year":2016,"cited_by_count":1}],"updated_date":"2026-09-29T14:09:16.559479","created_date":"2016-06-24T00:00:00"}
