{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001707433,0.0001312722,0.0002509758,0.00002047574,0.00005160683,0.00004700511,0.00007404788,0.00005832713,0.00002063019],"category_scores_gemma":[0.00002515727,0.00008201606,0.00002174412,0.00002871617,0.00009846556,0.00007233302,0.000007554967,0.0000323392,2.581737e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003993253,"about_ca_system_score_gemma":0.0001269143,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007298474,"about_ca_topic_score_gemma":0.000353867,"domain_scores_codex":[0.9993923,0.00002677184,0.0002366804,0.00008471194,0.00007547988,0.0001840264],"domain_scores_gemma":[0.9993342,0.0001459249,0.0001330248,0.00009766007,0.0000559086,0.0002332927],"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":[0.00003056544,0.000002250734,0.0006417595,0.0001021828,0.00008133925,0.00001740397,0.00005893208,0.002904945,0.9943761,0.000100169,0.0004217989,0.001262535],"study_design_scores_gemma":[0.0005836792,0.00004073438,0.0007072803,0.000416059,0.00005485753,0.0001574252,0.0000345011,0.0001997894,0.9971301,0.0003593969,0.0001871304,0.0001290528],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9351377,0.001095423,0.06345239,0.0001092436,0.00010261,0.00004571293,0.00003988539,0.000006409486,0.00001060099],"genre_scores_gemma":[0.9988227,0.0001957282,0.0007369453,0.00001711065,0.0001644902,0.000003772972,0.000002737582,0.00002081592,0.00003562882],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.06368504,"threshold_uncertainty_score":0.3344518,"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."}}