{"id":"W2322934121","doi":"10.1021/ja208917m","title":"Atomistic Band Gap Engineering in Donor–Acceptor Polymers","year":2011,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Organic Electronics and Photovoltaics","field":"Engineering","cited_by":334,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Chemistry; Band gap; Solvatochromism; Acceptor; Density functional theory; Tellurium; Absorption (acoustics); Absorption spectroscopy; Electronic band structure; Polymer; Ionization energy; Atom (system on chip); Photochemistry; Computational chemistry; Ionization; Molecule; Materials science; Optoelectronics; Optics; Organic chemistry; Condensed matter physics","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":[0.0001231126,0.0001131344,0.0002265449,0.00001636243,0.00001583447,0.000009856477,0.0002994957,0.00004039278,0.00007014818],"category_scores_gemma":[0.00002811675,0.00008451354,0.0002389378,0.0002853349,0.00006235419,0.00004587125,0.00002761598,0.0004940515,0.000001590062],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002219879,"about_ca_system_score_gemma":0.00003692925,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003361451,"about_ca_topic_score_gemma":0.000001250566,"domain_scores_codex":[0.9992845,0.000007900623,0.0002604809,0.00006298893,0.0001380314,0.0002460867],"domain_scores_gemma":[0.9996111,0.00004589052,0.0001195455,0.0001226747,0.00001995324,0.00008079239],"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":[0.00001353615,0.00002571789,0.002323354,0.00001805979,0.00008820932,0.000002068854,0.0005967238,0.0002669228,0.9946257,0.00002317848,0.00166971,0.0003467886],"study_design_scores_gemma":[0.0003849076,0.00004549537,0.002545948,0.00002830009,0.0000320013,0.00003584541,0.0001067815,0.002725994,0.9928164,0.0001493973,0.0009631254,0.0001658245],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.999007,0.0002636117,0.0001632794,0.00004924232,0.000131492,0.00003442711,0.000001389497,0.00001846066,0.0003310876],"genre_scores_gemma":[0.9989344,0.0001632858,0.0006260721,0.0001109286,0.0001260672,0.000001039587,1.537931e-7,0.00002574684,0.00001231119],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002459071,"threshold_uncertainty_score":0.3446362,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00781546017596619,"score_gpt":0.1924353163081615,"score_spread":0.1846198561321953,"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."}}