{"id":"W2334488559","doi":"10.1021/jp507947b","title":"Native Defects in α-Mo<sub>2</sub>C: Insights from First-Principles Calculations","year":2014,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Advanced materials and composites","field":"Engineering","cited_by":28,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Fundação de Amparo à Pesquisa do Estado de Minas Gerais; Conselho Nacional de Desenvolvimento Científico e Tecnológico; Natural Sciences and Engineering Research Council of Canada; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior","keywords":"Molybdenum; Vacancy defect; Carbon fibers; Materials science; Catalysis; Inorganic chemistry; Chemical physics; Crystallography; Chemistry; Metallurgy; Organic chemistry","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":[0.000775282,0.0009314793,0.001623715,0.001096195,0.001026676,0.001213352,0.001819894,0.002015022,0.003412745],"category_scores_gemma":[0.00149545,0.0005146107,0.001024951,0.001017178,0.001070722,0.0008426082,0.0008399287,0.0009563012,0.0004803265],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001428708,"about_ca_system_score_gemma":0.001486949,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01504634,"about_ca_topic_score_gemma":0.01590104,"domain_scores_codex":[0.9997442,0.0000669231,0.000005640288,0.00001281223,0.00008853179,0.00008191836],"domain_scores_gemma":[0.999173,0.0004788552,0.00005347146,0.00006240392,0.0001492162,0.00008299311],"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":[0.0001213429,0.0001382528,0.001948795,0.0005148486,0.00009494857,0.0003931915,0.0001204786,0.9332175,0.001442188,0.05028448,0.003352209,0.008371718],"study_design_scores_gemma":[0.00003772804,0.00002344214,0.0005851745,0.0000239502,0.000009196539,0.00002234592,0.00005428777,0.9880192,0.0001485056,0.01020763,0.0008596936,0.000008814947],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8407761,0.004564232,0.06260359,0.002582466,0.0002547774,0.0002418209,0.001896993,0.0009319851,0.08614798],"genre_scores_gemma":[0.9728285,0.001442289,0.01891946,0.0004228555,0.00007977876,0.0004197673,0.001057867,0.0003353757,0.004494055],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01504634,"threshold_uncertainty_score":0.02991748,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006535636151766984,"score_gpt":0.1994433369573415,"score_spread":0.1929077008055745,"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."}}