{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007303006,0.0001443457,0.0003769152,0.00002798565,0.00004906144,0.00002482228,0.0002461116,0.00004386974,0.000002307052],"category_scores_gemma":[0.00008233237,0.00009040004,0.0002113322,0.0004329348,0.0001099955,0.00005480383,0.0002244773,0.000407927,0.000002802657],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003440793,"about_ca_system_score_gemma":0.00001583042,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001714377,"about_ca_topic_score_gemma":0.00001433962,"domain_scores_codex":[0.9986609,0.0000918524,0.0004053497,0.0001501688,0.0005009258,0.0001908032],"domain_scores_gemma":[0.9993909,0.0001200807,0.0001839157,0.0002008069,0.0000254912,0.00007880649],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00009387307,0.0002286275,0.01026519,0.000008701832,0.0002589176,0.00002648262,0.002896772,0.001958479,0.9821032,0.00003654559,0.001997191,0.0001259822],"study_design_scores_gemma":[0.008233337,0.0004792733,0.1247876,0.0002628199,0.001083492,0.0005367352,0.03374529,0.006492889,0.8194125,0.002000822,0.001432856,0.00153238],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9986938,0.0002585325,0.0003324649,0.0005116279,0.00006807176,0.0001105182,0.000001358113,0.000008312654,0.00001535581],"genre_scores_gemma":[0.9995589,0.00007627896,0.0001074972,0.0001666329,0.00006131589,0.000006699536,0.000001250057,0.0000141526,0.000007264911],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1626908,"threshold_uncertainty_score":0.3686407,"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."}}