{"id":"W4284675335","doi":"10.1139/cjc-2022-0074","title":"Revealing the influence of temperature on benzene oxidation by palladium oxide via ReaxFF molecular dynamics simulations","year":2022,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Catalytic Processes in Materials Science","field":"Materials Science","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Higher Education Discipline Innovation Project; Shandong University; National Science Foundation","keywords":"ReaxFF; Chemistry; Catalysis; Oxygen; Oxide; Molecular dynamics; Hydrogen; Reaction mechanism; Palladium; Benzene; Reaction rate; Physical chemistry; Computational chemistry; Photochemistry; Organic chemistry","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":[0.0002813739,0.0007352967,0.0005716482,0.0004342991,0.0008157002,0.000512971,0.0009500938,0.001015293,0.002697699],"category_scores_gemma":[0.0006629387,0.0004020026,0.0007124318,0.0004113574,0.000422587,0.0006663942,0.0003637388,0.0007684083,0.0001769819],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009840159,"about_ca_system_score_gemma":0.001049853,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01825862,"about_ca_topic_score_gemma":0.01266405,"domain_scores_codex":[0.9998934,0.00002423543,0.000003746045,0.00001239132,0.00002964845,0.00003658889],"domain_scores_gemma":[0.999815,0.00009990638,0.00001795769,0.00001232133,0.00003435094,0.00002038447],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002301021,0.0001930353,0.003242912,0.0002204808,0.00009395034,0.0002996067,0.0001864239,0.9682253,0.01417977,0.007121646,0.001073755,0.004933103],"study_design_scores_gemma":[0.00004043353,0.00003985467,0.0006504643,0.000008059542,0.00001107382,0.000008525085,0.00003005057,0.9967383,0.001500456,0.0004299706,0.0005339333,0.000008938856],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9744523,0.0004026024,0.01216283,0.0003648295,0.00005911946,0.00007502071,0.001103657,0.0002722306,0.01110733],"genre_scores_gemma":[0.9823493,0.000461683,0.01441564,0.00009077224,0.00001717246,0.0001768588,0.0009838905,0.0001090568,0.001395557],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01825862,"threshold_uncertainty_score":0.03630471,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003791630940633596,"score_gpt":0.2082377568239128,"score_spread":0.2044461258832792,"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."}}