{"id":"W1883576699","doi":"10.1139/cjc-2013-0334","title":"Density functional theory studies on adsorption and decomposition mechanism of FOX-7 on Al<sub>13</sub> clusters","year":2013,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Catalytic Processes in Materials Science","field":"Materials Science","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Government of Jiangsu Province","keywords":"Chemistry; Adsorption; Density functional theory; Decomposition; Cluster (spacecraft); Molecule; Activation energy; Physical chemistry; Atmospheric temperature range; Computational chemistry; Aluminium; Potential energy surface; Crystallography; Chemical physics; Thermodynamics; Organic chemistry","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":[0.0005128449,0.0006100165,0.0007613868,0.0006672852,0.000894836,0.0003480698,0.001102655,0.0007966111,0.002700027],"category_scores_gemma":[0.0004606672,0.0003398705,0.001054974,0.0004425001,0.0005683746,0.000562826,0.0004350718,0.0006673415,0.0002540491],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001222478,"about_ca_system_score_gemma":0.0006730298,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01045123,"about_ca_topic_score_gemma":0.008068744,"domain_scores_codex":[0.9997579,0.00004146733,0.000005072237,0.00001787883,0.00007824934,0.00009930669],"domain_scores_gemma":[0.9997433,0.0001161227,0.00002134628,0.00002118947,0.00007295926,0.00002516159],"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":[0.000752615,0.0005200907,0.005679219,0.001290606,0.0002547067,0.001169296,0.0007572217,0.7007124,0.1590721,0.1118836,0.003708023,0.0142],"study_design_scores_gemma":[0.00003285153,0.00009379636,0.001624517,0.0000149555,0.0000191782,0.00003809969,0.00008912821,0.9843745,0.01055545,0.002862928,0.000267191,0.00002737181],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9805315,0.0008230631,0.01153235,0.0003281537,0.00003225054,0.00003654514,0.0001908795,0.00009586078,0.006429369],"genre_scores_gemma":[0.995176,0.0004709212,0.003007573,0.00006179994,0.00001088911,0.00004642545,0.0002097473,0.00001841796,0.0009981485],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01045123,"threshold_uncertainty_score":0.0207808,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01247888968675947,"score_gpt":0.2302570008318809,"score_spread":0.2177781111451215,"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."}}