{"id":"W2898900060","doi":"10.1016/j.saa.2018.10.053","title":"Effect of intermolecular interaction on excited-state properties of thermally activated delayed fluorescence molecules in solid phase: A QM/MM study","year":2018,"lang":"en","type":"article","venue":"Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy","topic":"Organic Light-Emitting Diodes Research","field":"Engineering","cited_by":14,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"National Natural Science Foundation of China; Government of Shandong Province; Taishan Scholar Project of Shandong Province; China Postdoctoral Science Foundation; Multiple Sclerosis Scientific Research Foundation","keywords":"Intermolecular force; Excited state; Molecule; Fluorescence; Chemical physics; Band gap; Materials science; Chemistry; Atomic physics; Physics; Optics; Optoelectronics","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004249587,0.0002855901,0.0002521221,0.0001358036,0.0002981932,0.0002473529,0.0003971517,0.0002890266,0.00371046],"category_scores_gemma":[0.0004592177,0.0001973756,0.0002175992,0.000226233,0.0003618213,0.0004215116,0.0002479207,0.0005572389,0.0002635505],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002599521,"about_ca_system_score_gemma":0.0001536686,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0008094318,"about_ca_topic_score_gemma":0.0007509968,"domain_scores_codex":[0.9998447,0.00003438165,0.000004823319,0.0000348277,0.00003343794,0.00004785289],"domain_scores_gemma":[0.9996139,0.0002512401,0.00005500516,0.00002892543,0.00002638764,0.00002456253],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0005698755,0.0001567096,0.001252947,0.000154061,0.00003449332,0.0001605941,0.0001127189,0.004116451,0.987467,0.002234501,0.000177134,0.003563626],"study_design_scores_gemma":[0.00006538583,0.0004490199,0.006398237,0.0000148756,0.00006477832,0.00009357044,0.0001305569,0.04907593,0.9426271,0.0002842477,0.0007679558,0.00002844192],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9980183,0.0001951607,0.0009844188,0.00002483117,0.000004170943,0.000003870297,0.0000295961,0.00001821923,0.0007214394],"genre_scores_gemma":[0.9994138,0.00009343916,0.0002803829,0.000006821778,0.000002389587,0.000003273424,0.00001876167,0.000007070361,0.0001740142],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00371046,"threshold_uncertainty_score":0.01241267,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007807491764788061,"score_gpt":0.2931449948009713,"score_spread":0.2853375030361833,"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."}}