{"id":"W4414160457","doi":"10.1002/smll.202506479","title":"Computational Discovery of New C─C Coupling Electrocatalysts for CO <sub>2</sub> Electroreduction","year":2025,"lang":"en","type":"article","venue":"Small","topic":"CO2 Reduction Techniques and Catalysts","field":"Energy","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"Simon Fraser University; University of Calgary; Canada Research Chairs; University of Toronto","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Electrochemistry; Perovskite (structure); Transition metal; Coupling (piping); Faraday efficiency; Reactivity (psychology); Electrode; Catalysis; Electrocatalyst","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":[0.0001221528,0.0001338324,0.0002074608,0.0001868489,0.00008208898,0.00003265219,0.0001315249,0.00008853276,0.00000584724],"category_scores_gemma":[0.00003458425,0.0001426805,0.0001565701,0.0003301059,0.00003752844,0.0001249231,0.00002208714,0.00009796294,0.000004571445],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001102996,"about_ca_system_score_gemma":0.0002666741,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002092862,"about_ca_topic_score_gemma":0.0001077603,"domain_scores_codex":[0.9990706,0.000008716433,0.0003104253,0.0002664089,0.000118455,0.0002253712],"domain_scores_gemma":[0.9994763,0.00005474951,0.0001217077,0.0001867316,0.0001225656,0.00003792573],"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":[0.0001948694,0.00009949251,0.00007277526,0.0001040651,0.0001518613,4.364495e-7,0.00005734065,0.0105156,0.8493662,0.09895932,0.01128495,0.02919309],"study_design_scores_gemma":[0.0004124798,0.00009451198,0.0002376537,0.00003721902,0.00005601646,0.000006682197,0.00003428261,0.002692107,0.9652798,0.02501769,0.005999539,0.0001320843],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7375343,0.0002903038,0.2602348,0.0003298403,0.0003149939,0.0002988434,0.00001005906,0.0001574967,0.0008293712],"genre_scores_gemma":[0.996309,0.00003864171,0.001596174,0.00006715088,0.0002653801,0.00005497006,0.000356407,0.00002038073,0.001291835],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2587748,"threshold_uncertainty_score":0.5818343,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01229470064855248,"score_gpt":0.2598100744109013,"score_spread":0.2475153737623488,"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."}}