{"id":"W6940660979","doi":"10.1021/jp803566t.s001","title":"A DFT Study toward Understanding the High Activity of Fe-Exchanged Zeolites for the “Fast” Selective Catalytic Reduction of Nitrogen Oxides with Ammonia","year":2016,"lang":"en","type":"article","venue":"Figshare","topic":"Mycorrhizal Fungi and Plant Interactions","field":"Agricultural and Biological Sciences","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Ministry of Education and Child Care","funders":"","keywords":"Catalysis; Exergonic reaction; Ammonia; Density functional theory; Reaction mechanism; Active site; Decomposition; Selective catalytic reduction; Reaction intermediate","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":[0.0004220526,0.0008664957,0.001180431,0.0005381125,0.0009074373,0.0007273143,0.001438371,0.00131198,0.004263865],"category_scores_gemma":[0.0005667179,0.0004549773,0.001039584,0.0004711539,0.0007318942,0.0008965877,0.0005499762,0.0009294146,0.0004572571],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007583324,"about_ca_system_score_gemma":0.001341187,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008368704,"about_ca_topic_score_gemma":0.008575191,"domain_scores_codex":[0.9998434,0.00003416351,0.000005637556,0.00001161285,0.00004745608,0.00005776035],"domain_scores_gemma":[0.9997706,0.00009840995,0.00001594434,0.00003332665,0.00005576279,0.00002597978],"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":[0.0002975951,0.0002831767,0.002923108,0.001351404,0.0001546811,0.001383002,0.0002418045,0.8078393,0.0223236,0.1504372,0.002550864,0.01021432],"study_design_scores_gemma":[0.00006743461,0.0000721328,0.0007943144,0.00004009859,0.00003023981,0.000042837,0.0001037835,0.9902035,0.001516271,0.006431681,0.000685523,0.00001207771],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8921565,0.002018194,0.05355324,0.001812467,0.0002207331,0.0001756853,0.0008919272,0.0002379932,0.04893331],"genre_scores_gemma":[0.9891381,0.0009203013,0.006721421,0.0002514889,0.00004164598,0.0001825231,0.0003893725,0.00003544907,0.002319738],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008368704,"threshold_uncertainty_score":0.01664001,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.06355818821042995,"score_gpt":0.2422540314401117,"score_spread":0.1786958432296817,"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."}}