{"id":"W7083314993","doi":"10.1016/j.physb.2025.417808","title":"Exploring oxygen dissociation on hexagonal boron nitride: Insight from high-temperature molecular dynamics simulation","year":2025,"lang":"en","type":"article","venue":"Physica B Condensed Matter","topic":"Geochemistry and Geologic Mapping","field":"Computer Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Safran Electronics (Canada)","funders":"European Commission","keywords":"ReaxFF; Dissociation (chemistry); Molecular dynamics; Chemisorption; Oxygen; Hexagonal boron nitride; Adsorption; Activation energy","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0002654436,0.0006256761,0.0005759016,0.0005357831,0.0006970174,0.000663116,0.00082773,0.001174911,0.002165406],"category_scores_gemma":[0.0007715023,0.0003759325,0.0005707875,0.0003835471,0.0006890981,0.0006310988,0.0004516653,0.0005478663,0.0001378488],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008668404,"about_ca_system_score_gemma":0.0009039837,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01404659,"about_ca_topic_score_gemma":0.00964006,"domain_scores_codex":[0.9999073,0.00002388821,0.000003002333,0.000008740674,0.0000249737,0.00003214967],"domain_scores_gemma":[0.9997674,0.0001215047,0.00002456909,0.00001647464,0.00003411347,0.00003599258],"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":[0.0001144695,0.000115364,0.002807848,0.00007634851,0.00004879152,0.0001851577,0.00008713796,0.984916,0.005803837,0.003677094,0.0004127617,0.001755191],"study_design_scores_gemma":[0.00001919449,0.0000142177,0.0005628197,0.00000367521,0.000004448386,0.000006212077,0.00001893385,0.9984452,0.0003141343,0.0004716017,0.0001353532,0.000004201578],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.979004,0.0001833008,0.009172981,0.0003935667,0.00002979279,0.00005533888,0.0005463171,0.0001338836,0.01048093],"genre_scores_gemma":[0.9915293,0.000216648,0.006402218,0.00009486734,0.00001220714,0.00009980305,0.0005660006,0.00005321311,0.001025765],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01404659,"threshold_uncertainty_score":0.02792966,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01798662715941442,"score_gpt":0.2290707595376997,"score_spread":0.2110841323782853,"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."}}