{"id":"W4298087323","doi":"10.1021/acs.jpca.2c03906","title":"Computational Design of Crescent Shaped Promising Nonfullerene Acceptors with 1,4-Dihydro-2,3-quinoxalinedione Core and Different Electron-withdrawing Terminal Units for Photovoltaic Applications","year":2022,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"Organic Electronics and Photovoltaics","field":"Engineering","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Science and Engineering Research Board; Indian Institute of Technology (Indian School of Mines), Dhanbad; University of Alberta","keywords":"Thiophene; Acceptor; Organic solar cell; Materials science; Electron mobility; Electron acceptor; Photovoltaic system; HOMO/LUMO; Absorption (acoustics); Photochemistry; Chemistry; Optoelectronics; Molecule; Organic chemistry; Polymer; Physics; Electrical engineering","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002167233,0.0006247444,0.0009081902,0.0004329964,0.0002469462,0.0007355735,0.0007726,0.0008017,0.0025525],"category_scores_gemma":[0.000338742,0.0004216559,0.0005812669,0.0003171857,0.0002159292,0.0004201617,0.0003401617,0.0003602516,0.0002539723],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004367749,"about_ca_system_score_gemma":0.001078198,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0034861,"about_ca_topic_score_gemma":0.005557994,"domain_scores_codex":[0.9999387,0.00001362978,0.000002396197,0.00001374764,0.00001171251,0.00001978347],"domain_scores_gemma":[0.9999169,0.00004039335,0.00001051441,0.000003124756,0.00001588588,0.00001325563],"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":[0.0001414585,0.0001449174,0.001351776,0.0002452981,0.00006744887,0.0003277728,0.00001875662,0.9751639,0.006428882,0.004773386,0.0009580737,0.0103783],"study_design_scores_gemma":[0.00004316711,0.00008543055,0.0001819722,0.000008051203,0.00001868905,0.00002549112,0.00003083944,0.9969241,0.0008823636,0.0008329714,0.0009626619,0.000004295736],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8457104,0.004263711,0.1173589,0.001050936,0.0001608856,0.0002159638,0.001162977,0.000393449,0.02968286],"genre_scores_gemma":[0.8835078,0.001279164,0.1067821,0.000370707,0.00003075173,0.0003693041,0.001182863,0.00009628131,0.00638099],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0034861,"threshold_uncertainty_score":0.008539021,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01323961846703069,"score_gpt":0.2252617493449588,"score_spread":0.2120221308779281,"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."}}