{"id":"W2167541963","doi":"10.1021/jp404170w","title":"Molecular Design of UV–vis Absorption and Emission Properties in Organic Fluorophores: Toward Larger Bathochromic Shifts, Enhanced Molar Extinction Coefficients, and Greater Stokes Shifts","year":2013,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Luminescence and Fluorescent Materials","field":"Materials Science","cited_by":273,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of New Brunswick","funders":"Engineering and Physical Sciences Research Council","keywords":"Bathochromic shift; Stokes shift; Fluorophore; Substituent; Chemistry; Molar absorptivity; Solvatochromism; Fluorescence; Absorption (acoustics); Photochemistry; Hypsochromic shift; Molecular engineering; Molecule; Chemical physics; Computational chemistry; Materials science; Organic chemistry; Optics; Physics","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004309527,0.0001548713,0.0002986747,0.00002713654,0.00004858605,0.00006201968,0.0001798142,0.00006537051,0.0001809515],"category_scores_gemma":[0.00008536374,0.00008968436,0.00003559198,0.00006981142,0.0001627598,0.0002565351,0.00007722881,0.0001202155,0.000007368115],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003573579,"about_ca_system_score_gemma":0.00003626278,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001697004,"about_ca_topic_score_gemma":7.022525e-8,"domain_scores_codex":[0.9989165,0.0001321964,0.0003575954,0.0001472184,0.0002630884,0.0001833797],"domain_scores_gemma":[0.9993573,0.00004138563,0.0002630673,0.0001389206,0.0001264555,0.00007291101],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001890603,0.0001175702,0.00004978872,0.0001563238,0.00000684969,0.000002577427,0.001800678,0.0001090348,0.9974025,5.818933e-7,0.00001949605,0.0001455569],"study_design_scores_gemma":[0.000454705,0.0001084582,0.00139764,0.00025718,0.00003223224,0.00001364051,0.0002908235,0.0009890556,0.9962469,0.0001021808,0.000001263898,0.0001058653],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.998598,0.0002534046,0.0008502292,0.00006852191,0.00003927364,0.0001720988,0.000002566424,0.000007564852,0.000008276977],"genre_scores_gemma":[0.9996644,0.0001016768,0.00008932855,0.00001368718,0.000096297,0.000004498184,9.784308e-7,0.0000133851,0.00001574434],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001509855,"threshold_uncertainty_score":0.3657222,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01295849556022316,"score_gpt":0.2171832191382569,"score_spread":0.2042247235780338,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}