{"id":"W2037059337","doi":"10.1139/cjp-2013-0272","title":"Density functional theory periodic slab calculations of adsorption and dissociation of H<sub>2</sub>O on the Cu<sub>2</sub>O(110):CuO surface","year":2013,"lang":"en","type":"article","venue":"Canadian Journal of Physics","topic":"Copper-based nanomaterials and applications","field":"Materials Science","cited_by":12,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Adsorption; Dissociation (chemistry); Density functional theory; Molecule; Self-ionization of water; Physics; Binding energy; Chemical physics; Slab; Surface (topology); Physical chemistry; Crystallography; Atomic physics; Molecular physics; Chemistry; Geometry; Quantum mechanics","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":[0.0005981529,0.0006829427,0.001395209,0.0007602079,0.001297619,0.0007519678,0.001749446,0.001663332,0.006904139],"category_scores_gemma":[0.00139754,0.000639732,0.0008286558,0.0009181945,0.0009381746,0.000605972,0.0007904649,0.0009107778,0.0004242257],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001727209,"about_ca_system_score_gemma":0.002327565,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.03797727,"about_ca_topic_score_gemma":0.03696624,"domain_scores_codex":[0.9997266,0.00007177284,0.000006735226,0.00001391714,0.00007777283,0.0001030657],"domain_scores_gemma":[0.9992762,0.000382829,0.00003714211,0.00006092447,0.0001639504,0.00007895521],"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":[0.0003984671,0.0001767447,0.002667636,0.0002899751,0.0001070078,0.0003446998,0.000143954,0.9706432,0.002807406,0.01487574,0.002725786,0.004819439],"study_design_scores_gemma":[0.00009618208,0.00005493712,0.001415716,0.0000189237,0.00001565467,0.00001508898,0.0001117549,0.9944225,0.0004370833,0.003054418,0.0003452058,0.00001244195],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9625574,0.0003645993,0.007745241,0.0007338623,0.00007697586,0.00008046817,0.001487366,0.0002041061,0.02675001],"genre_scores_gemma":[0.9899565,0.0001977162,0.005267985,0.0002170575,0.00002749429,0.000244018,0.001044605,0.00007455057,0.002970144],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03797727,"threshold_uncertainty_score":0.07551247,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01308559397488581,"score_gpt":0.1974406325989369,"score_spread":0.1843550386240511,"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."}}