{"id":"W3174352551","doi":"10.1016/j.mtcomm.2021.102555","title":"Promising small molecule Pechmann dye analogue donors with low interfacial charge recombination for photovoltaic application: A DFT study","year":2021,"lang":"en","type":"article","venue":"Materials Today Communications","topic":"Organic Electronics and Photovoltaics","field":"Engineering","cited_by":6,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Alberta","funders":"Science and Engineering Research Board; Department of Science and Technology, Ministry of Science and Technology, India; University of Alberta","keywords":"Heteroatom; Materials science; HOMO/LUMO; Molecule; Acceptor; Photochemistry; Organic chemistry; Chemistry; Ring (chemistry)","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003591154,0.0002178617,0.000293203,0.00008294218,0.0003009572,0.0001796835,0.0005530214,0.00009129298,0.00009613443],"category_scores_gemma":[0.00003513653,0.0002297961,0.00004598422,0.000333886,0.00003623702,0.0001044979,0.000151042,0.0001662455,0.00002406851],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001608672,"about_ca_system_score_gemma":0.0001033434,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000948808,"about_ca_topic_score_gemma":0.001334283,"domain_scores_codex":[0.9987861,0.0001068182,0.0004255068,0.0002819762,0.0001081168,0.0002914723],"domain_scores_gemma":[0.9981284,0.00007881774,0.0001072847,0.001385284,0.0002378929,0.00006234402],"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":[0.00002339227,0.0004042582,0.0001877219,0.00008045845,0.0001165768,0.000001269873,0.0008974376,0.00008633806,0.9966964,0.001042602,0.0002107156,0.000252788],"study_design_scores_gemma":[0.0009307007,0.0001789353,0.0002921452,0.00005316005,0.00008119259,0.00001029372,0.0002808059,0.004159297,0.9888187,0.0005284151,0.004331221,0.0003351089],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9895513,0.000285369,0.006942933,0.0003404322,0.0001927918,0.001709054,0.0001435897,0.0002927832,0.000541767],"genre_scores_gemma":[0.9958628,0.0001800464,0.001763068,0.00004077783,0.00005711939,0.001061195,0.0008219799,0.000077205,0.0001357576],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007877717,"threshold_uncertainty_score":0.9370815,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01359662510852353,"score_gpt":0.2339701685013287,"score_spread":0.2203735433928052,"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."}}