{"id":"W3031745068","doi":"10.1039/d0cp01911a","title":"Configuration mixing upon reorganization of dihedral angle induces rapid intersystem crossing in organic photoredox catalyst","year":2020,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Photochemistry and Electron Transfer Studies","field":"Chemistry","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Basic Energy Sciences; Canadian Institute for Advanced Research; U.S. Department of Energy","keywords":"Intersystem crossing; Dihedral angle; Photochemistry; Catalysis; Mixing (physics); Electron transfer; Photocatalysis; Excited state; Substrate (aquarium); Photoredox catalysis; Chemistry; Materials science; Atomic physics; Physics; Organic chemistry; Molecule; Quantum mechanics","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.00005065274,0.0004127336,0.0006693113,0.000009138033,0.00009930372,0.00007200103,0.0004092733,0.0001942886,0.0001978901],"category_scores_gemma":[0.0001692746,0.000444179,0.0001891359,0.0005491755,0.0002514922,0.0002454919,0.0001147156,0.0005958459,0.000008819884],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000208965,"about_ca_system_score_gemma":0.0001194824,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0000200226,"about_ca_topic_score_gemma":5.881534e-7,"domain_scores_codex":[0.997944,0.00001596746,0.0005729138,0.0006415368,0.0003756132,0.0004499862],"domain_scores_gemma":[0.9990039,0.0001140256,0.0002304495,0.0003188067,0.0001459077,0.0001869106],"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":[0.0001439538,0.0003300178,0.00009830747,0.001456821,0.00007419259,0.000005246533,0.002779046,0.0000263364,0.9945911,0.00002091278,0.00003573122,0.000438329],"study_design_scores_gemma":[0.0008699237,0.00001909226,0.000007491522,0.0001978021,0.00006069197,0.000003256832,0.0005020484,0.001408586,0.9961972,0.0002698954,0.0000482119,0.0004157632],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9951113,0.00008568654,0.0002962526,0.0001563292,0.00001697235,0.00009856348,0.00005309728,0.0001313274,0.004050417],"genre_scores_gemma":[0.9986457,0.000005596947,0.00002723537,0.000044215,0.0007706769,0.00002872992,0.0003946106,0.00005590283,0.00002737877],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004023038,"threshold_uncertainty_score":0.999801,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01449212432369444,"score_gpt":0.2312525681205232,"score_spread":0.2167604437968287,"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."}}