{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0005522334,0.0006511725,0.0008819269,0.000739461,0.00007937673,0.00009083042,0.000573843,0.0001633999,0.00004600301],"category_scores_gemma":[0.0001638306,0.0005645677,0.0002079395,0.0009737396,0.0003785591,0.0001722073,0.0001960998,0.0005912239,0.00001182476],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001866923,"about_ca_system_score_gemma":0.00007393477,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000609833,"about_ca_topic_score_gemma":0.00002434255,"domain_scores_codex":[0.9962795,0.0005358303,0.0008930857,0.0007624585,0.0007077054,0.0008213691],"domain_scores_gemma":[0.9985828,0.00006568825,0.0002173557,0.0008072053,0.0001452657,0.0001816318],"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":[0.002421781,0.0006922091,0.0001191635,0.0002308984,0.0004980711,0.0001766296,0.0009968623,0.00001942095,0.9944791,0.00002289392,0.00002497747,0.0003179571],"study_design_scores_gemma":[0.003088533,0.009533196,0.0001062206,0.0003976484,0.0001010283,0.000040546,0.0001208929,0.006049397,0.9800581,0.00001664928,0.00002156411,0.0004661861],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9952317,0.0003015148,0.002214371,0.00005101144,0.0001558123,0.001354105,0.00001837407,0.0001583975,0.0005147537],"genre_scores_gemma":[0.999263,0.00008210247,0.0003412259,0.00002705288,0.00005456989,0.00006947716,0.00001608929,0.0001395202,0.000006967076],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.014421,"threshold_uncertainty_score":0.9996806,"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."}}