{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004901628,0.0003445875,0.0002453075,0.0004195775,0.0002311549,0.000450263,0.0003833243,0.000418583,0.001240071],"category_scores_gemma":[0.002092193,0.0002143105,0.0001958615,0.0003134341,0.0005602068,0.0003674205,0.0003105853,0.000397364,0.0001663744],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000327318,"about_ca_system_score_gemma":0.0002600568,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001138613,"about_ca_topic_score_gemma":0.001673457,"domain_scores_codex":[0.999856,0.00004130144,0.000008150625,0.0000186426,0.00003474254,0.00004124201],"domain_scores_gemma":[0.9990938,0.0006878683,0.00006668898,0.00007204434,0.00004874546,0.0000309121],"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":[0.002200817,0.0002334879,0.01423902,0.0005396122,0.000146393,0.001123162,0.0004108921,0.3055232,0.6128909,0.02815837,0.001293312,0.03324077],"study_design_scores_gemma":[0.00004198351,0.0006033971,0.02260414,0.0001031874,0.00009418315,0.0002576756,0.0004147851,0.3608255,0.6048268,0.008195469,0.001931019,0.0001019037],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.991568,0.000784499,0.002897924,0.0001218121,0.00002885021,0.000009150772,0.0001013942,0.0001541496,0.00433423],"genre_scores_gemma":[0.9993312,0.0001410136,0.0003170986,0.00001007506,0.000001936912,0.000006124301,0.00002508864,0.00002046531,0.0001471361],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001240071,"threshold_uncertainty_score":0.004148483,"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."}}