{"id":"W4385324880","doi":"10.1021/jacs.3c03919","title":"Linear Free Energy Relationships and Transition State Analysis of CO <sub>2</sub> Reduction Catalysts Bearing Second Coordination Spheres with Tunable Acidity","year":2023,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"CO2 Reduction Techniques and Catalysts","field":"Energy","cited_by":47,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"Natural Sciences and Engineering Research Council of Canada; University of British Columbia; Azrieli Foundation; Research Corporation for Science Advancement","keywords":"Chemistry; Catalysis; Solvation; Transition state; Proton; Computational chemistry; Molecule; Organic 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002403764,0.0004369462,0.0002353938,0.0004070094,0.0001444737,0.0002760589,0.0004765184,0.0004453371,0.002319466],"category_scores_gemma":[0.0008867068,0.000300321,0.0003128538,0.000269819,0.0004015533,0.0004439479,0.0002367533,0.0005883236,0.000323311],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007065042,"about_ca_system_score_gemma":0.0001672257,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001766054,"about_ca_topic_score_gemma":0.001435745,"domain_scores_codex":[0.9998604,0.00001774474,0.000006757419,0.00004646054,0.00003929312,0.00002921499],"domain_scores_gemma":[0.9996843,0.0001877782,0.00005849637,0.0000168858,0.00003998021,0.00001255327],"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":[0.0004396414,0.000154403,0.003266951,0.0002724984,0.00007163061,0.0002467603,0.000320211,0.04728413,0.9341719,0.003599355,0.000364733,0.009807918],"study_design_scores_gemma":[0.00001334487,0.0001977605,0.0053838,0.000008000728,0.00002253158,0.00006916599,0.00007672694,0.3419754,0.6504427,0.001251662,0.0005185233,0.00004038366],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.990798,0.0002310653,0.007566971,0.0000756213,0.000004369208,0.00001251716,0.0002031138,0.0001423437,0.0009658948],"genre_scores_gemma":[0.9978484,0.0001136902,0.001306975,0.00001408877,0.000001340304,0.00001802212,0.0001476142,0.00001777116,0.0005321839],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002319466,"threshold_uncertainty_score":0.007759333,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01211083104055221,"score_gpt":0.2335588154517774,"score_spread":0.2214479844112252,"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."}}