{"id":"W3090807579","doi":"10.1139/cjc-2020-0210","title":"Computational studies of energetics, electronic structure, and vibrational spectra of PETN nanoparticles","year":2020,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Energetic Materials and Combustion","field":"Engineering","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Pentaerythritol tetranitrate; Chemistry; Explosive material; Chemical physics; Molecule; Nanoparticle; Energetics; Decomposition; Band gap; Molecular dynamics; Density functional theory; Computational chemistry; Nanotechnology; Materials science; Organic chemistry; Thermodynamics; Optoelectronics","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":[0.00003385776,0.00005208538,0.0001345356,0.00001542225,0.00001353478,0.00000620513,0.00004938464,0.00002436151,0.00008230275],"category_scores_gemma":[0.00003675968,0.00005089395,0.00002123742,0.00003966051,0.0000541369,0.00003081802,0.000003138044,0.00005432319,5.530459e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002898965,"about_ca_system_score_gemma":0.0001857514,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000009446811,"about_ca_topic_score_gemma":0.00005014657,"domain_scores_codex":[0.999579,0.000004888144,0.0002249487,0.00003438196,0.00007462226,0.00008216925],"domain_scores_gemma":[0.9996738,0.00001616666,0.00007194292,0.00002393522,0.00009792202,0.0001162628],"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":[0.000006451999,0.00000221208,0.0004676275,0.0002638243,0.00009059504,0.000005665077,0.0002797303,0.133355,0.8635483,0.001464648,0.0003282673,0.0001876873],"study_design_scores_gemma":[0.0001556223,0.0000287087,0.0006423829,0.00003036206,0.00001620015,0.0000290101,0.00009986983,0.002178371,0.9934922,0.003122375,0.0001544489,0.00005042595],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9969782,0.002409698,0.0002370189,0.0002424888,0.00004930136,0.000008976354,0.00001771922,0.00000240075,0.00005425706],"genre_scores_gemma":[0.9987825,0.00008133744,0.001018237,0.00001886506,0.00008767819,1.41153e-7,0.000003536312,0.000005459182,0.00000223019],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1311766,"threshold_uncertainty_score":0.2075395,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007250579451512263,"score_gpt":0.1848235614141119,"score_spread":0.1775729819625997,"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."}}