{"id":"W2057088689","doi":"10.1209/epl/i2003-00566-9","title":"Auto-catalytic effect in ammonia dissociation on Si(100) surface: First-principles model study","year":2003,"lang":"en","type":"article","venue":"Europhysics Letters (EPL)","topic":"Ammonia Synthesis and Nitrogen Reduction","field":"Chemical Engineering","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"Steacie Institute for Molecular Sciences","funders":"","keywords":"Dissociation (chemistry); Ammonia; Adsorption; Molecule; Catalysis; Materials science; Chemical physics; Hydrogen; Ammonia production; Physical chemistry; Density functional theory; Thermodynamics; Chemistry; Computational chemistry; Physics; Organic chemistry","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":[0.0002698262,0.0003462931,0.0005842085,0.0002553329,0.0003715988,0.0003181357,0.0008128235,0.0006356224,0.001136266],"category_scores_gemma":[0.0003309812,0.0002523289,0.0005228354,0.0002006515,0.0004313214,0.0004384659,0.0002472383,0.0003699998,0.00008641052],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005372405,"about_ca_system_score_gemma":0.0003426959,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003313204,"about_ca_topic_score_gemma":0.001911432,"domain_scores_codex":[0.9999168,0.00001743909,0.000002200898,0.000008935281,0.00003510887,0.00001953351],"domain_scores_gemma":[0.9998598,0.00008235578,0.00001165629,0.00001425188,0.00002128519,0.00001058376],"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":[0.0002455183,0.0001757248,0.001564743,0.0004256266,0.00009654374,0.0007295653,0.0002092692,0.8647164,0.07430871,0.05021692,0.0005020577,0.006808947],"study_design_scores_gemma":[0.00001951519,0.00004340566,0.0002634279,0.000002609846,0.000006088211,0.0000263734,0.00001240378,0.9932263,0.004843339,0.001469933,0.00008048255,0.00000600048],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9784158,0.0005013255,0.01532758,0.0001216011,0.00002446853,0.00002087461,0.00004490137,0.00007524112,0.005468154],"genre_scores_gemma":[0.9966365,0.0003063451,0.002135459,0.0000162979,0.000006128641,0.00001810701,0.00002826618,0.00001278259,0.000839977],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003313204,"threshold_uncertainty_score":0.006587863,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01575125854018379,"score_gpt":0.2255532354450764,"score_spread":0.2098019769048926,"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."}}