{"id":"W2319382477","doi":"10.1021/jacs.5b01494","title":"Molybdenum Carbide Nanocatalysts at Work in the in Situ Environment: A Density Functional Tight-Binding and Quantum Mechanical/Molecular Mechanical Study","year":2015,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Catalysis and Hydrodesulfurization Studies","field":"Engineering","cited_by":35,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada; Jacobs University; University of Calgary","keywords":"Chemistry; Nanomaterial-based catalyst; Catalysis; Molybdenum; Nanoparticle; Density functional theory; Heterogeneous catalysis; Chemical physics; Molecular dynamics; Transition metal; Nanotechnology; Computational chemistry; Inorganic chemistry; Organic chemistry; Materials science","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0002397671,0.0003789515,0.0005731253,0.0002247714,0.0005274847,0.0004139687,0.0008788439,0.0005988942,0.0009792239],"category_scores_gemma":[0.0002635764,0.0003142183,0.0004165126,0.0002492839,0.0005303548,0.000629359,0.000488409,0.0005467916,0.0001035165],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007231685,"about_ca_system_score_gemma":0.0003056279,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005831833,"about_ca_topic_score_gemma":0.003848007,"domain_scores_codex":[0.9998786,0.00001900204,0.000003951176,0.00002533041,0.00004425165,0.00002887355],"domain_scores_gemma":[0.9999369,0.00002492438,0.000008270235,0.00001002792,0.00001049582,0.000009412632],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003864092,0.0007110943,0.003477088,0.0006618713,0.0001772718,0.001132704,0.0004908945,0.4433608,0.4893771,0.04774551,0.00112913,0.01135013],"study_design_scores_gemma":[0.000039372,0.0001072125,0.001101703,0.000006468631,0.00002241221,0.00003647727,0.00008407374,0.9741033,0.02256019,0.001439137,0.000484371,0.0000152131],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9876922,0.0006222894,0.008501345,0.0002292,0.00002718659,0.00001557765,0.00006440348,0.00003966701,0.00280809],"genre_scores_gemma":[0.9961101,0.0003407727,0.002853572,0.00003795206,0.00001224672,0.00002321362,0.00006693864,0.00001371272,0.0005414748],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005831833,"threshold_uncertainty_score":0.01159579,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01500839588934108,"score_gpt":0.2158129519292959,"score_spread":0.2008045560399548,"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."}}