{"id":"W2297483024","doi":"10.1063/1.4959990","title":"Insights on finite size effects in <i>ab initio</i> study of CO adsorption and dissociation on Fe 110 surface","year":2016,"lang":"en","type":"article","venue":"Journal of Applied Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":22,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Montréal","funders":"Qatar National Research Fund","keywords":"Dissociation (chemistry); Adsorption; Density functional theory; Exothermic reaction; van der Waals force; Molecule; Metal; Surface diffusion","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00006228383,0.0001688901,0.0003853517,0.00002692141,0.00004087722,0.000009584488,0.00008207146,0.00002836588,0.000001679572],"category_scores_gemma":[0.00001521333,0.0001196547,0.00006007777,0.0001403387,0.00004356301,0.0001320038,0.00002989574,0.0002125356,0.000004371427],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006039651,"about_ca_system_score_gemma":0.0000163175,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002932204,"about_ca_topic_score_gemma":5.556994e-7,"domain_scores_codex":[0.9990524,0.00003383845,0.0003425667,0.0001487175,0.0002890005,0.0001334768],"domain_scores_gemma":[0.998046,0.001139971,0.0005656692,0.0001185242,0.00008336354,0.00004644382],"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":[0.001328773,0.005947107,0.02501958,0.00007230922,0.0004693306,0.000003832125,0.004351811,0.02637608,0.8759044,0.04389516,0.0002258828,0.01640574],"study_design_scores_gemma":[0.006868603,0.001173881,0.01315762,0.0003107275,0.00008477565,7.40859e-8,0.0009430522,0.00007888902,0.4953441,0.4816422,0.0000735615,0.0003224882],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9955407,0.000007797897,0.0005837548,0.00001176596,0.00004948608,0.0002264464,0.00001055822,0.000004782499,0.003564719],"genre_scores_gemma":[0.9996017,0.000008697794,0.00006770663,0.00002943269,0.0002539486,0.000007594194,0.00000203176,0.00001818423,0.00001066329],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4377471,"threshold_uncertainty_score":0.4879375,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009117118900818205,"score_gpt":0.2468835296215691,"score_spread":0.2377664107207509,"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."}}