{"id":"W2968519344","doi":"10.1139/cjp-2019-0065","title":"Influence of the variation in the Hubbard parameter (<i>U</i>) on activation energies of CeO<sub>2</sub>-catalysed reactions","year":2019,"lang":"en","type":"article","venue":"Canadian Journal of Physics","topic":"Catalytic Processes in Materials Science","field":"Materials Science","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"National Cancer Institute; National Computational Infrastructure","keywords":"Physics; Activation energy; Thermodynamics; Kinetics; Catalysis; Activation barrier; Acetylene; Benchmarking; Density functional theory; Potential energy surface; Chemical physics; Physical chemistry; Statistical physics; Quantum mechanics; Chemistry; Molecule","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007986935,0.00009117422,0.0001886475,0.0001000888,0.00006757615,0.00005211149,0.0006991482,0.00004232941,0.000011074],"category_scores_gemma":[0.0005893263,0.00005895691,0.00006364206,0.0004990344,0.0001920747,0.0005397911,0.00002105123,0.0001383363,0.00001016169],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001265483,"about_ca_system_score_gemma":0.000855284,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001710454,"about_ca_topic_score_gemma":0.0005201495,"domain_scores_codex":[0.9987811,0.0001057805,0.0004395597,0.0001176542,0.0003860088,0.0001698357],"domain_scores_gemma":[0.9982437,0.0003060987,0.0007487697,0.0003820094,0.0002642604,0.00005509197],"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":[0.00001283314,0.00001732084,0.0004366696,0.00002979954,0.000003553843,6.068122e-7,0.001155124,0.07200233,0.9249063,0.001291578,0.00002819348,0.0001157031],"study_design_scores_gemma":[0.0001427252,0.00005566208,0.03904703,0.0001616559,0.00001370922,0.000007616558,0.0001489416,0.00005558562,0.9525796,0.00768538,0.00004073961,0.00006138316],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9990096,0.000006756483,0.0001454904,0.0002278466,0.000368063,0.0001273527,0.00002171018,0.000001822312,0.00009136619],"genre_scores_gemma":[0.9996539,0.000003619286,0.00008965088,0.0001768958,0.00006169877,0.000002856483,9.226642e-7,0.000006409951,0.000003998904],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.07194675,"threshold_uncertainty_score":0.2585707,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01051368045431719,"score_gpt":0.2171354749292775,"score_spread":0.2066217944749603,"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."}}