{"id":"W2562606271","doi":"10.1139/cjc-2016-0355","title":"New concept for the design of zero-hydrogen energetic materials with high energy and low sensitivity: achieving a good balance among parent compounds, nitro groups, and <i>N</i>-oxides","year":2016,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Energetic Materials and Combustion","field":"Engineering","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Chemistry; Detonation; Tetrazine; Nitro; Density functional theory; Hydrogen bond; Energetic material; Standard enthalpy of formation; Sensitivity (control systems); Hydrogen; Decomposition; Thermal decomposition; Computational chemistry; Ring (chemistry); Thermodynamics; Physical chemistry; Organic chemistry; Explosive material; Molecule","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":[0.0001915527,0.000334392,0.0002990242,0.0002608016,0.00017318,0.0002989931,0.0003677151,0.0003546146,0.0007266621],"category_scores_gemma":[0.000103201,0.0002221885,0.0001910089,0.0001511119,0.0003007539,0.0006269753,0.0003271711,0.000397018,0.0001704664],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003974792,"about_ca_system_score_gemma":0.0004056511,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001998434,"about_ca_topic_score_gemma":0.0003663672,"domain_scores_codex":[0.9999386,0.000004770899,0.000003727935,0.00001517862,0.00002738235,0.00001037483],"domain_scores_gemma":[0.9999659,0.000005355777,0.000010811,0.000002946797,0.000008587,0.000006352475],"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":[0.00006548178,0.00003695782,0.0001869727,0.0002767507,0.00001284491,0.00006973863,0.00004175539,0.001948875,0.9698056,0.01788595,0.000198543,0.009470572],"study_design_scores_gemma":[0.000146376,0.001187256,0.001024711,0.00003207802,0.00006823753,0.0005311259,0.00004900871,0.02960226,0.9357401,0.003791359,0.02777505,0.00005241607],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7265379,0.005539828,0.2485766,0.0006507455,0.0002497956,0.0002483602,0.0002516511,0.0002768463,0.01766825],"genre_scores_gemma":[0.8541631,0.002853303,0.1365228,0.0002305976,0.00004328707,0.0003593508,0.0001934095,0.00005001282,0.005584093],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0007266621,"threshold_uncertainty_score":0.002883911,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004745903046805379,"score_gpt":0.1534484457653214,"score_spread":0.148702542718516,"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."}}