{"id":"https://openalex.org/W1968722035","doi":"https://doi.org/10.1142/s0219633610006158","title":"COMPUTER-AIDED DESIGN OF OLED MATERIALS: A MOLECULAR MODELING APPROACH FOR OPTICAL PROPERTIES OF \u03b1-FLUORENYL OLIGOTHIOPHENES","display_name":"COMPUTER-AIDED DESIGN OF OLED MATERIALS: A MOLECULAR MODELING APPROACH FOR OPTICAL PROPERTIES OF \u03b1-FLUORENYL OLIGOTHIOPHENES","publication_year":2010,"publication_date":"2010-12-01","ids":{"openalex":"https://openalex.org/W1968722035","doi":"https://doi.org/10.1142/s0219633610006158","mag":"1968722035"},"language":"en","primary_location":{"id":"doi:10.1142/s0219633610006158","doi":"https://doi.org/10.1142/s0219633610006158","is_oa":false,"landing_page_url":"https://doi.org/10.1142/s0219633610006158","pdf_url":null,"source":{"id":"https://openalex.org/S165401249","display_name":"Journal of Theoretical and Computational Chemistry","issn_l":"0219-6336","issn":["0219-6336","1793-6888"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","norway-1","poland-40"],"host_organization":"https://openalex.org/P4310319815","host_organization_name":"World Scientific","host_organization_lineage":["https://openalex.org/P4310319815"],"host_organization_lineage_names":["World Scientific"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Theoretical and Computational Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5047856039","display_name":"Siriporn Jungsuttiwong","orcid":"https://orcid.org/0000-0001-5943-6878","observed_orcids":["https://orcid.org/0000-0001-5943-6878"]},"institutions":[{"id":"https://openalex.org/I4405277981","display_name":"Ratchathani University","ror":"https://ror.org/04hbw0v61","country_code":"TH","type":"education","lineage":["https://openalex.org/I4405277981"]},{"id":"https://openalex.org/I72091625","display_name":"Ubon Ratchathani University","ror":"https://ror.org/045nemn19","country_code":"TH","type":"education","lineage":["https://openalex.org/I72091625"]}],"countries":["TH"],"is_corresponding":false,"raw_author_name":"SIRIPORN JUNGSUTTIWONG","raw_affiliation_strings":["Alternative Energy, Department of Chemistry and Center of Excellence, for Innovation in Chemistry, Faculty of Science, Center for Organic Electronics and Polymers, Ubon Ratchathani University, Ubon Ratchathani, 34190, Thailand"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Alternative Energy, Department of Chemistry and Center of Excellence, for Innovation in Chemistry, Faculty of Science, Center for Organic Electronics and Polymers, Ubon Ratchathani University, Ubon Ratchathani, 34190, Thailand","institution_ids":["https://openalex.org/I4405277981","https://openalex.org/I72091625"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113854795","display_name":"Supawadee Namuangrak","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1332092204","display_name":"National Science and Technology Development Agency","ror":"https://ror.org/04vy95b61","country_code":"TH","type":"government","lineage":["https://openalex.org/I1332092204"]},{"id":"https://openalex.org/I4210107674","display_name":"National Nanotechnology Center","ror":"https://ror.org/01neh8064","country_code":"TH","type":"facility","lineage":["https://openalex.org/I1332092204","https://openalex.org/I4210107674"]},{"id":"https://openalex.org/I4405269862","display_name":"Thailand Science Park","ror":"https://ror.org/05fntp585","country_code":"TH","type":"facility","lineage":["https://openalex.org/I4405269862"]}],"countries":["TH"],"is_corresponding":false,"raw_author_name":"SUPAWADEE NAMUANGRAK","raw_affiliation_strings":["National Nanotechnology Center, National Science and Technology Development Agency, 130 Thailand Science Park, Paholyothin Road, Klong Luang, Pathumthani, 12120, Thailand"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Nanotechnology Center, National Science and Technology Development Agency, 130 Thailand Science Park, Paholyothin Road, Klong Luang, Pathumthani, 12120, Thailand","institution_ids":["https://openalex.org/I1332092204","https://openalex.org/I4210107674","https://openalex.org/I4405269862"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008943585","display_name":"Vinich Promarak","orcid":"https://orcid.org/0000-0003-4805-9944","observed_orcids":["https://orcid.org/0000-0003-4805-9944"]},"institutions":[{"id":"https://openalex.org/I4405277981","display_name":"Ratchathani University","ror":"https://ror.org/04hbw0v61","country_code":"TH","type":"education","lineage":["https://openalex.org/I4405277981"]},{"id":"https://openalex.org/I72091625","display_name":"Ubon Ratchathani University","ror":"https://ror.org/045nemn19","country_code":"TH","type":"education","lineage":["https://openalex.org/I72091625"]}],"countries":["TH"],"is_corresponding":false,"raw_author_name":"VINICH PROMARAK","raw_affiliation_strings":["Alternative Energy, Department of Chemistry and Center of Excellence, for Innovation in Chemistry, Faculty of Science, Center for Organic Electronics and Polymers, Ubon Ratchathani University, Ubon Ratchathani, 34190, Thailand"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Alternative Energy, Department of Chemistry and Center of Excellence, for Innovation in Chemistry, Faculty of Science, Center for Organic Electronics and Polymers, Ubon Ratchathani University, Ubon Ratchathani, 34190, Thailand","institution_ids":["https://openalex.org/I4405277981","https://openalex.org/I72091625"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001381067","display_name":"Taweesak Sudyoadsuk","orcid":"https://orcid.org/0000-0002-9160-1578","observed_orcids":["https://orcid.org/0000-0002-9160-1578"]},"institutions":[{"id":"https://openalex.org/I4405277981","display_name":"Ratchathani University","ror":"https://ror.org/04hbw0v61","country_code":"TH","type":"education","lineage":["https://openalex.org/I4405277981"]},{"id":"https://openalex.org/I72091625","display_name":"Ubon Ratchathani University","ror":"https://ror.org/045nemn19","country_code":"TH","type":"education","lineage":["https://openalex.org/I72091625"]}],"countries":["TH"],"is_corresponding":false,"raw_author_name":"TAWEESAK SUDYOADSUK","raw_affiliation_strings":["Alternative Energy, Department of Chemistry and Center of Excellence, for Innovation in Chemistry, Faculty of Science, Center for Organic Electronics and Polymers, Ubon Ratchathani University, Ubon Ratchathani, 34190, Thailand"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Alternative Energy, Department of Chemistry and Center of Excellence, for Innovation in Chemistry, Faculty of Science, Center for Organic Electronics and Polymers, Ubon Ratchathani University, Ubon Ratchathani, 34190, Thailand","institution_ids":["https://openalex.org/I4405277981","https://openalex.org/I72091625"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5043674784","display_name":"Sornthep Vannarat","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I1332092204","display_name":"National Science and Technology Development Agency","ror":"https://ror.org/04vy95b61","country_code":"TH","type":"government","lineage":["https://openalex.org/I1332092204"]},{"id":"https://openalex.org/I14316845","display_name":"National Electronics and Computer Technology Center","ror":"https://ror.org/04z82ry91","country_code":"TH","type":"government","lineage":["https://openalex.org/I1332092204","https://openalex.org/I14316845"]},{"id":"https://openalex.org/I4405269862","display_name":"Thailand Science Park","ror":"https://ror.org/05fntp585","country_code":"TH","type":"facility","lineage":["https://openalex.org/I4405269862"]}],"countries":["TH"],"is_corresponding":false,"raw_author_name":"SORNTHEP VANNARAT","raw_affiliation_strings":["National Electronics and Computer Technology Center, National Science and Technology Development Agency, 112 Thailand Science Park, Paholyothin Road, Pathumthani, 12120, Thailand"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Electronics and Computer Technology Center, National Science and Technology Development Agency, 112 Thailand Science Park, Paholyothin Road, Pathumthani, 12120, Thailand","institution_ids":["https://openalex.org/I1332092204","https://openalex.org/I14316845","https://openalex.org/I4405269862"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.1917,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.7908173,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":95},"biblio":{"volume":"09","issue":"06","first_page":"993","last_page":"1007"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10611","display_name":"Organic Light-Emitting Diodes Research","score":0.9609000086784363,"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"}},"topics":[{"id":"https://openalex.org/T10611","display_name":"Organic Light-Emitting Diodes Research","score":0.9609000086784363,"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"}},{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.023800000548362732,"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/T10045","display_name":"Organic Electronics and Photovoltaics","score":0.006599999964237213,"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/organic-light-emitting-diodes","display_name":"organic light-emitting diodes","score":0.8640000224113464},{"id":"https://openalex.org/keywords/optical-properties","display_name":"optical properties","score":0.7009999752044678},{"id":"https://openalex.org/keywords/conjugation-length","display_name":"conjugation length","score":0.7929999828338623},{"id":"https://openalex.org/keywords/absorption-and-emission-spectra","display_name":"absorption and emission spectra","score":0.6449999809265137},{"id":"https://openalex.org/keywords/conjugated-organic-materials","display_name":"conjugated organic materials","score":0.781000018119812},{"id":"https://openalex.org/keywords/molecular-design","display_name":"molecular design","score":0.4000000059604645},{"id":"https://openalex.org/keywords/td-dft","display_name":"TD-DFT","score":0.5619999766349792},{"id":"https://openalex.org/keywords/b3lyp","display_name":"B3LYP","score":0.9049999713897705}],"concepts":[{"id":"https://openalex.org/C20853536","wikidata":"https://www.wikidata.org/wiki/Q4120992","display_name":"Time-dependent density functional theory","level":3,"score":0.8719658851623535},{"id":"https://openalex.org/C2779953032","wikidata":"https://www.wikidata.org/wiki/Q305364","display_name":"Thiophene","level":2,"score":0.8617938756942749},{"id":"https://openalex.org/C2777331810","wikidata":"https://www.wikidata.org/wiki/Q3374897","display_name":"Pentamer","level":2,"score":0.751907229423523},{"id":"https://openalex.org/C150759737","wikidata":"https://www.wikidata.org/wiki/Q209593","display_name":"OLED","level":3,"score":0.6720780730247498},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.6020448803901672},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5916033983230591},{"id":"https://openalex.org/C112613896","wikidata":"https://www.wikidata.org/wiki/Q898370","display_name":"Conjugated system","level":3,"score":0.5292752981185913},{"id":"https://openalex.org/C65956243","wikidata":"https://www.wikidata.org/wiki/Q2664086","display_name":"Basis set","level":3,"score":0.4964161515235901},{"id":"https://openalex.org/C168900304","wikidata":"https://www.wikidata.org/wiki/Q171407","display_name":"Valence (chemistry)","level":2,"score":0.4609672427177429},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.4285344183444977},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4256192445755005},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2944314777851105},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.20973321795463562},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1272585093975067},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C2779227376","wikidata":"https://www.wikidata.org/wiki/Q6505497","display_name":"Layer (electronics)","level":2,"score":0.0},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1142/s0219633610006158","doi":"https://doi.org/10.1142/s0219633610006158","is_oa":false,"landing_page_url":"https://doi.org/10.1142/s0219633610006158","pdf_url":null,"source":{"id":"https://openalex.org/S165401249","display_name":"Journal of Theoretical and Computational Chemistry","issn_l":"0219-6336","issn":["0219-6336","1793-6888"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","norway-1","poland-40"],"host_organization":"https://openalex.org/P4310319815","host_organization_name":"World Scientific","host_organization_lineage":["https://openalex.org/P4310319815"],"host_organization_lineage_names":["World Scientific"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Theoretical and Computational Chemistry","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":47,"referenced_works":["https://openalex.org/W1657433554","https://openalex.org/W1668566020","https://openalex.org/W1964202422","https://openalex.org/W1969468634","https://openalex.org/W1970326168","https://openalex.org/W1982082567","https://openalex.org/W1983480226","https://openalex.org/W1987052775","https://openalex.org/W1988693293","https://openalex.org/W1991623548","https://openalex.org/W1993181585","https://openalex.org/W1993392258","https://openalex.org/W1995070318","https://openalex.org/W2003227446","https://openalex.org/W2009303116","https://openalex.org/W2012554023","https://openalex.org/W2013258137","https://openalex.org/W2016733733","https://openalex.org/W2022158701","https://openalex.org/W2023271753","https://openalex.org/W2028022118","https://openalex.org/W2030341018","https://openalex.org/W2035459951","https://openalex.org/W2039756777","https://openalex.org/W2040511365","https://openalex.org/W2043419896","https://openalex.org/W2045320853","https://openalex.org/W2046461525","https://openalex.org/W2055352458","https://openalex.org/W2060594685","https://openalex.org/W2062602964","https://openalex.org/W2067270446","https://openalex.org/W2069197437","https://openalex.org/W2072036884","https://openalex.org/W2077188122","https://openalex.org/W2082015809","https://openalex.org/W2086957099","https://openalex.org/W2090849870","https://openalex.org/W2093772134","https://openalex.org/W2105217360","https://openalex.org/W2110153560","https://openalex.org/W2119062136","https://openalex.org/W2126651765","https://openalex.org/W2143981217","https://openalex.org/W2148175591","https://openalex.org/W2151980197","https://openalex.org/W2950370019"],"related_works":["https://openalex.org/W1977485694","https://openalex.org/W2093772134","https://openalex.org/W2060667134","https://openalex.org/W2055352458","https://openalex.org/W3023415819","https://openalex.org/W2153140331","https://openalex.org/W2044951337","https://openalex.org/W4406289228","https://openalex.org/W4302304148","https://openalex.org/W2129262642"],"abstract_inverted_index":{"Mono-":[0],"and":[1,6,23,29,60,82,111,118],"di-substituted":[2],"\u03b1-fluorenyl":[3],"oligothiophenes,":[4],"FTn":[5],"FTFn":[7],"(n":[8,51],"is":[9],"the":[10,44,58,71,97,116],"number":[11,45,72],"of":[12,63,73,86,115],"thiophene":[13,46,74],"units),":[14],"have":[15],"been":[16,103],"investigated":[17],"by":[18,42,69],"efficient":[19],"theoretical":[20],"approaches,":[21],"DFT":[22],"TDDFT":[24,106],"with":[25,96],"hybrid":[26],"functional,":[27],"B3LYP,":[28],"split":[30],"valence":[31],"plus":[32],"polarization":[33],"(SVP)":[34],"basis":[35],"set.":[36],"The":[37],"conjugation":[38],"length":[39],"was":[40],"extended":[41],"increasing":[43],"units":[47],"up":[48],"to":[49,55],"pentamer":[50],"=":[52],"1-5).":[53],"According":[54],"our":[56],"results,":[57],"structural":[59],"optical":[61],"properties":[62],"these":[64],"materials":[65,127],"can":[66,112],"be":[67,113],"tuned":[68],"varying":[70],"units.":[75],"We":[76],"also":[77],"reported":[78],"a":[79,83],"maximum":[80,84],"absorption":[81],"emission":[85],"an":[87,108],"ideal":[88],"polymer":[89],"which":[90],"are":[91],"in":[92,128],"very":[93],"good":[94],"agreement":[95],"experimental":[98],"observation.":[99],"It":[100],"has,":[101],"therefore,":[102],"demonstrated":[104],"that":[105],"provides":[107],"accurate":[109],"performance":[110],"one":[114],"useful":[117],"affordable":[119],"methods":[120],"for":[121],"future":[122],"studies":[123],"involving":[124],"conjugated":[125],"organic":[126],"OLEDs.":[129]},"counts_by_year":[{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2016-06-24T00:00:00"}