{"id":"W1967144697","doi":"10.1002/prep.200600048","title":"A First Principles Density Functional Study of Crystalline FOX‐7 Chemical Decomposition Process under External Pressure","year":2006,"lang":"en","type":"article","venue":"Propellants Explosives Pyrotechnics","topic":"Energetic Materials and Combustion","field":"Engineering","cited_by":35,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University; Defence Research and Development Canada; Université de Montréal","funders":"","keywords":"Pseudopotential; Intermolecular force; Density functional theory; HOMO/LUMO; Chemistry; Molecule; Physical chemistry; Ab initio; Crystal (programming language); Decomposition; Chemical physics; Chemical decomposition; Thermodynamics; Molecular orbital; Computational chemistry; Band gap; Crystal structure; Chemical process of decomposition; Materials science; Crystallography; Atomic physics; Organic chemistry; Physics","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0001031046,0.0001999138,0.0002407902,0.00006551381,0.00007253231,0.00003240728,0.0001606736,0.0001132961,0.00005605399],"category_scores_gemma":[0.000008397088,0.0001808139,0.00004341233,0.0001087046,0.00003266773,0.00009926331,0.00006983272,0.0001326378,0.000004952467],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002949536,"about_ca_system_score_gemma":0.00001275081,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002254219,"about_ca_topic_score_gemma":0.00002460396,"domain_scores_codex":[0.9988105,0.0000234396,0.0003929105,0.0002364064,0.0003201056,0.0002166508],"domain_scores_gemma":[0.9995185,0.00001860904,0.00009861509,0.0002165459,0.0001132984,0.00003440114],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00009513197,0.0005282136,0.0004517708,0.0003334582,0.00004209844,0.000004688575,0.00009092844,0.5639343,0.4339074,0.000456483,0.00005022297,0.0001052601],"study_design_scores_gemma":[0.0011318,0.0002161351,0.007470557,0.0002513714,0.0001218067,0.00002916107,0.0001706701,0.09373577,0.8928325,0.003369664,0.0002392294,0.0004313101],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9383391,0.0002720239,0.06023968,0.00001691015,0.0001075893,0.0005371224,0.00001043591,0.0002689184,0.0002081998],"genre_scores_gemma":[0.9983451,0.00004500924,0.001270469,0.000004798937,0.0001236861,0.00009344128,0.00002439893,0.00003745059,0.00005566431],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4701985,"threshold_uncertainty_score":0.7373378,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01639378660437828,"score_gpt":0.2193005415393487,"score_spread":0.2029067549349704,"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."}}