{"id":"W2100614922","doi":"10.1021/ct4010799","title":"Electronic Excited States in Amorphous MEH-PPV Polymers from Large-Scale First Principles Calculations","year":2014,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Organic Electronics and Photovoltaics","field":"Engineering","cited_by":42,"is_retracted":false,"has_abstract":true,"ca_institutions":"Ministry of Education and Child Care","funders":"","keywords":"Delocalized electron; Excited state; Amorphous solid; Exciton; Chromophore; Chemical physics; Materials science; Polymer; Molecular physics; Molecular dynamics; Quantum; Condensed matter physics; Physics; Atomic physics; Chemistry; Quantum mechanics; Crystallography","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":[0.0003536044,0.00008788405,0.0001590437,0.00006233835,0.00002848165,0.00002268956,0.00006233666,0.0000619512,0.00002766317],"category_scores_gemma":[0.00003108296,0.00008194308,0.00004050638,0.000117914,0.00001907703,0.00008133449,0.00001160285,0.0002519969,0.000001092218],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00007172256,"about_ca_system_score_gemma":0.00001874583,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005334783,"about_ca_topic_score_gemma":0.00001675431,"domain_scores_codex":[0.999325,0.0000486082,0.0002778694,0.00007157987,0.00009793959,0.0001790503],"domain_scores_gemma":[0.9994975,0.0002921663,0.00007672927,0.00004602036,0.00003021135,0.00005740673],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004727492,0.0002793393,0.002716483,0.0001079935,0.0003051789,0.00001072135,0.004497798,0.5449592,0.4034104,0.03282236,0.0001963732,0.01022147],"study_design_scores_gemma":[0.001148542,0.0001183574,0.001386041,0.00006404395,0.00004264609,0.00002324766,0.0001178999,0.7169595,0.1346766,0.1432154,0.002046037,0.0002016411],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9410058,0.0006101539,0.05812132,0.00005281832,0.00004646381,0.0000352158,0.000004510085,0.0000199031,0.0001038083],"genre_scores_gemma":[0.9995033,0.0001369661,0.0002000653,0.00003989674,0.0000802081,9.12788e-7,0.00001841089,0.00001471846,0.000005513843],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2687338,"threshold_uncertainty_score":0.3341542,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004115860295599351,"score_gpt":0.2001449586369235,"score_spread":0.1960290983413241,"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."}}