{"id":"W4405538012","doi":"10.1139/cjc-2024-0131","title":"Design and analysis of diisobutoxybenzodithiophene based donor for application in organic solar cell: DFT and TD-DFT study","year":2024,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Organic Electronics and Photovoltaics","field":"Engineering","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Solar cell; Computational chemistry; Density functional theory; Organic solar cell; Organic chemistry; Optoelectronics","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"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":[0.0001622188,0.0002565953,0.0005104226,0.0002128064,0.0002451405,0.0004293777,0.000474341,0.0003660788,0.002489454],"category_scores_gemma":[0.0001315776,0.0001739719,0.0002645232,0.0003078939,0.0001310327,0.0002650806,0.0001884417,0.0003296329,0.0003687329],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004560548,"about_ca_system_score_gemma":0.0004777774,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001254457,"about_ca_topic_score_gemma":0.001842013,"domain_scores_codex":[0.9999411,0.000006498637,0.000002102099,0.000009763336,0.00002694291,0.00001356916],"domain_scores_gemma":[0.9999689,0.000007976655,0.000004041882,0.000002817394,0.00001021014,0.000006029806],"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":[0.0002759015,0.0005758813,0.002204519,0.002843846,0.000113042,0.002022133,0.0001386089,0.3060342,0.5835729,0.03660694,0.001925231,0.06368676],"study_design_scores_gemma":[0.00007023812,0.0007164733,0.001189835,0.00005121284,0.00007331705,0.0002331087,0.0001377482,0.8596938,0.1265067,0.00204104,0.009255894,0.00003063731],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8760064,0.006917783,0.09240542,0.0005213106,0.0001080741,0.0002513245,0.0006525272,0.0002125428,0.02292455],"genre_scores_gemma":[0.9423087,0.003286178,0.04935794,0.00007392513,0.000007376184,0.0002294283,0.0003383943,0.00003278331,0.004365226],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002489454,"threshold_uncertainty_score":0.008328021,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004914202080892198,"score_gpt":0.1851995280302179,"score_spread":0.1802853259493257,"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."}}