{"id":"https://openalex.org/W202498877","doi":null,"title":"Theoretical Design of Molecular Photonic Materials","display_name":"Theoretical Design of Molecular Photonic Materials","publication_year":2007,"publication_date":"2007-01-01","ids":{"openalex":"https://openalex.org/W202498877","mag":"202498877"},"language":"en","primary_location":{"id":"pmh:oai:DiVA.org:kth-4333","doi":null,"is_oa":true,"landing_page_url":"http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4333","pdf_url":null,"source":{"id":"https://openalex.org/S4306401559","display_name":"KTH Publication Database DiVA (KTH Royal Institute of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I86987016","host_organization_name":"KTH Royal Institute of Technology","host_organization_lineage":["https://openalex.org/I86987016"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/doctoralThesis"},"volume":null,"type":"dissertation","is_traditional":true,"indexed_in":[],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4333","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5088477332","display_name":"Yanhua Wang","orcid":"https://orcid.org/0000-0003-0844-7141","observed_orcids":["https://orcid.org/0000-0003-0844-7141"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Yanhua Wang","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0003-0844-7141","affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5088477332"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9955999851226807,"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":0.9955999851226807,"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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.00139999995008111,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.0013000000035390258,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/nonlinear-optical-properties","display_name":"nonlinear optical properties","score":0.7329999804496765},{"id":"https://openalex.org/keywords/solvatochromism","display_name":"solvatochromism","score":0.7979999780654907},{"id":"https://openalex.org/keywords/first-hyperpolarizability","display_name":"first hyperpolarizability","score":0.8510000109672546},{"id":"https://openalex.org/keywords/p-nitroaniline","display_name":"p-nitroaniline","score":0.921999990940094},{"id":"https://openalex.org/keywords/solvent-polarity","display_name":"solvent polarity","score":0.4519999921321869},{"id":"https://openalex.org/keywords/vibrational-contributions","display_name":"vibrational contributions","score":0.5820000171661377},{"id":"https://openalex.org/keywords/hydrogen-bonding","display_name":"hydrogen bonding","score":0.7609999775886536},{"id":"https://openalex.org/keywords/methanol","display_name":"methanol","score":0.7239999771118164},{"id":"https://openalex.org/keywords/ethanol","display_name":"ethanol","score":0.9829999804496765},{"id":"https://openalex.org/keywords/propanol","display_name":"propanol","score":0.9980000257492065},{"id":"https://openalex.org/keywords/aluminum-phthalocyanine-chloride","display_name":"aluminum phthalocyanine chloride","score":0.796999990940094},{"id":"https://openalex.org/keywords/q-band-splitting","display_name":"Q-band splitting","score":0.8759999871253967},{"id":"https://openalex.org/keywords/vibronic-coupling","display_name":"vibronic coupling","score":0.8830000162124634},{"id":"https://openalex.org/keywords/nonradiative-decay","display_name":"nonradiative decay","score":0.8500000238418579},{"id":"https://openalex.org/keywords/two-photon-absorption","display_name":"two-photon absorption","score":0.7070000171661377},{"id":"https://openalex.org/keywords/octupolar-molecules","display_name":"octupolar molecules","score":0.9190000295639038},{"id":"https://openalex.org/keywords/solvation-models","display_name":"solvation models","score":0.5979999899864197}],"concepts":[{"id":"https://openalex.org/C20788544","wikidata":"https://www.wikidata.org/wiki/Q467054","display_name":"Photonics","level":2,"score":0.44445693492889404},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.3620944619178772},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.35382428765296936},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.29293927550315857},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.2133893370628357}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:DiVA.org:kth-4333","doi":null,"is_oa":true,"landing_page_url":"http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4333","pdf_url":null,"source":{"id":"https://openalex.org/S4306401559","display_name":"KTH Publication Database DiVA (KTH Royal Institute of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I86987016","host_organization_name":"KTH Royal Institute of Technology","host_organization_lineage":["https://openalex.org/I86987016"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/doctoralThesis"},{"id":"mag:202498877","doi":null,"is_oa":false,"landing_page_url":"http://kth.diva-portal.org/smash/get/diva2:11844/FULLTEXT01","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"pmh:oai:DiVA.org:kth-4333","doi":null,"is_oa":true,"landing_page_url":"http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4333","pdf_url":null,"source":{"id":"https://openalex.org/S4306401559","display_name":"KTH Publication Database DiVA (KTH Royal Institute of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I86987016","host_organization_name":"KTH Royal Institute of Technology","host_organization_lineage":["https://openalex.org/I86987016"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"info:eu-repo/semantics/doctoralThesis"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":1,"referenced_works":["https://openalex.org/W2792304136"],"related_works":["https://openalex.org/W158768911","https://openalex.org/W79209804","https://openalex.org/W118866469","https://openalex.org/W3122686822","https://openalex.org/W2060031782","https://openalex.org/W627492864","https://openalex.org/W2553741382","https://openalex.org/W7096144120","https://openalex.org/W2055897783","https://openalex.org/W4242853697"],"abstract_inverted_index":{"This":[0],"thesis":[1,124],"presents":[2],"a":[3,356],"theoretical":[4],"study":[5,337],"on":[6,17,28,175,247,342],"optical":[7,81,115,207,217,241],"properties":[8,30,82,242],"of":[9,20,48,80,83,114,131,141,149,157,171,179,191,211,224,251,256,262,271,275,287,314,333,338,347,372],"molecular":[10,29,133,289,339,366,373],"materials.":[11,135,374],"Special":[12],"emphasis":[13],"has":[14,350],"been":[15,44,76,95,161,197,220,231,280,323],"put":[16],"the":[18,57,129,138,142,146,155,158,165,172,176,186,201,234,248,252,259,263,269,272,300,318,329,352,370],"influence":[19],"solvent":[21],"environment,":[22],"nuclear":[23],"vibrations,":[24],"and":[25,33,37,51,59,71,89,101,145,188,194,204,258,365],"aggregation":[26,330,340],"effects":[27,313,341],"like":[31],"linear":[32,100,105,187],"nonlinear":[34,102,189,216,240],"polarizabilities,":[35],"one-":[36],"two-photon":[38,343],"absorption":[39,116,285,344],"probabilities.":[40],"All":[41],"calculations":[42,79],"have":[43,75,94,160,196,219,230,279,322],"performed":[45],"by":[46],"means":[47],"time":[49],"independent":[50],"dependent":[52,246],"quantum":[53],"chemical":[54],"methods":[55],"at":[56,200],"Hartree-Fock":[58],"density":[60,361],"functional":[61,362],"theory":[62,364],"levels.":[63],"Solvation":[64],"models":[65],"that":[66,236,359],"include":[67],"both":[68,199],"long":[69],"range":[70,73],"short":[72],"interactions":[74],"employed":[77],"for":[78,99,128,164,268,308,369],"molecules":[84,349],"in":[85,122,205,295,317],"solutions.":[86],"Pure":[87],"vibrational":[88,212],"zero-point":[90],"vibrationally":[91],"averaged":[92],"contributions":[93,170,184,213],"taken":[96],"into":[97],"account":[98],"polarizabilities.":[103],"The":[104,118,168,209,336],"coupling":[106,316],"model":[107],"is":[108],"applied":[109],"to":[110,154,185,214,293,304,327,354],"simulate":[111],"vibronic":[112,283,315],"profiles":[113,286],"spectra.":[117],"computational":[119],"strategies":[120],"described":[121],"this":[123],"are":[125,181,243,291],"very":[126,296],"useful":[127],"design":[130,371],"efficient":[132],"photonic":[134],"More":[136],"specifically,":[137],"nonmonotonic":[139],"behavior":[140],"solvatochromic":[143],"shifts":[144],"first":[147,166],"hyperpolarizability":[148],"para-nitroaniline":[150],"(pNA)":[151],"with":[152,233,299],"respect":[153],"polarity":[156],"solvents":[159],"theoretically":[162],"confirmed":[163],"time.":[167],"significant":[169],"hydrogen":[173],"bonding":[174],"electronic":[177],"structures":[178],"pNA":[180],"revealed.":[182],"Vibrational":[183],"polarizabilities":[190],"methanol,":[192],"ethanol":[193],"propanol":[195],"calculated":[198],"static":[202],"limit":[203],"dynamic":[206],"processes.":[208],"importance":[210],"certain":[215],"processes":[218,321],"demonstrated.":[221],"A":[222],"series":[223],"end-capped":[225],"triply":[226],"branched":[227],"dendritic":[228],"chromophores":[229],"studied":[232],"result":[235],"their":[237],"second":[238],"order":[239],"found":[244,292],"strongly":[245],"mutual":[249],"orientations":[250],"three":[253],"chromophores,":[254],"numbers":[255],"caps":[257],"conjugation":[260],"length":[261],"chromophores.":[264],"Several":[265],"possible":[266],"mechanisms":[267],"origin":[270],"Q-band":[273],"splitting":[274],"aluminum":[276],"phthalocyanine":[277],"chloride":[278],"examined.":[281],"Calculated":[282],"one-photon":[284],"two":[288],"systems":[290],"be":[294],"good":[297],"agreement":[298],"corresponding":[301],"experiments,":[302],"allowing":[303],"provide":[305],"proper":[306],"assignments":[307],"different":[309],"spectral":[310],"features.":[311],"Furthermore,":[312],"nonradiative":[319],"decay":[320],"considered":[324],"which":[325],"helps":[326],"understand":[328],"enhanced":[331],"luminescence":[332],"silole":[334],"molecules.":[335],"cross":[345],"sections":[346],"octupolar":[348],"highlighted":[351],"need":[353],"use":[355],"hybrid":[357],"method":[358],"combines":[360],"response":[363],"dynamics":[367],"simulations":[368]},"counts_by_year":[],"updated_date":"2026-09-04T10:56:28.161419","created_date":"2016-06-24T00:00:00"}
