{"id":"W2012636747","doi":"10.1021/jp201756p","title":"Energetic Molecules Encapsulated Inside Carbon Nanotubes and between Graphene Layers: DFT Calculations","year":2011,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Energetic Materials and Combustion","field":"Engineering","cited_by":64,"is_retracted":false,"has_abstract":true,"ca_institutions":"Defence Research and Development Canada; McGill University","funders":"Natural Sciences and Engineering Research Council of Canada; Government of Canada","keywords":"Tetrazine; Molecule; Graphene; Carbon nanotube; Materials science; Nanostructure; Intermolecular force; Carbon fibers; Nanotechnology; Chemical physics; Chemical engineering; Computational chemistry; Chemistry; Organic chemistry; Composite material; Composite number","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":[0.0005607415,0.001255462,0.001945534,0.001312293,0.00149127,0.0009966271,0.001929702,0.002219287,0.007056118],"category_scores_gemma":[0.001247955,0.0005985586,0.001303476,0.001739082,0.000838489,0.0007419954,0.000820729,0.001276697,0.0007749296],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001674579,"about_ca_system_score_gemma":0.00187188,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.02203128,"about_ca_topic_score_gemma":0.02556421,"domain_scores_codex":[0.9997274,0.00008021979,0.000009815597,0.00001947373,0.00008935724,0.00007373284],"domain_scores_gemma":[0.9991508,0.0004787587,0.00004142965,0.00006412969,0.0001866047,0.0000783178],"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":[0.0002116281,0.000183509,0.001702024,0.0007434561,0.0001562265,0.0005348863,0.0001125439,0.9635534,0.001904694,0.01959933,0.004598734,0.006699681],"study_design_scores_gemma":[0.0001075984,0.00007141628,0.001036901,0.00008248642,0.00004655064,0.00002620212,0.0001265905,0.9924594,0.000409791,0.004427229,0.00118536,0.00002044854],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8664665,0.003865704,0.0245305,0.002293306,0.0003477165,0.0003401737,0.005870016,0.0006430424,0.09564311],"genre_scores_gemma":[0.9742334,0.00144387,0.01450816,0.000547065,0.00010181,0.000750982,0.002666339,0.000185939,0.005562376],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02203128,"threshold_uncertainty_score":0.04380608,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0115923593630305,"score_gpt":0.1953490917418599,"score_spread":0.1837567323788294,"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."}}