{"id":"W2339662557","doi":"10.1039/c5cp07552a","title":"Conceptual design of tetraazaporphyrin- and subtetraazaporphyrin-based functional nanocarbon materials: electronic structures, topologies, optical properties, and methane storage capacities","year":2016,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Porphyrin and Phthalocyanine Chemistry","field":"Materials Science","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"Hatch (Canada)","funders":"Division of Chemistry","keywords":"Time-dependent density functional theory; Nanocages; Density functional theory; Methane; Conceptual design; Network topology; Materials science; Nanotechnology; Computational chemistry; Topology (electrical circuits); Chemistry; Computer science; Engineering; Organic chemistry; Catalysis","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00009439913,0.0002252535,0.0002125985,0.0001655298,0.0001250256,0.0003763142,0.0003825422,0.0003369547,0.0004836632],"category_scores_gemma":[0.0001471537,0.0001602587,0.0002088013,0.0001507506,0.0001696913,0.000269881,0.0002106534,0.0002460718,0.0001713214],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004791293,"about_ca_system_score_gemma":0.000227367,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003299513,"about_ca_topic_score_gemma":0.0005119501,"domain_scores_codex":[0.9999554,0.000004978992,0.00000504462,0.00001336508,0.00001165333,0.000009575637],"domain_scores_gemma":[0.9999425,0.000009553803,0.00001476072,0.000007345821,0.000013636,0.00001214405],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00014661,0.00005413098,0.0003867635,0.0001946829,0.00002439951,0.0001292386,0.00003969893,0.01131346,0.9766818,0.005050986,0.00009311584,0.005885054],"study_design_scores_gemma":[0.00007648649,0.0009256882,0.00193015,0.0000145094,0.00004649685,0.00030296,0.00005524878,0.05042794,0.9388192,0.001311961,0.006057271,0.00003219935],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9892189,0.0004567283,0.008287838,0.00006148792,0.00001455284,0.00005053707,0.0001615127,0.00007911712,0.00166933],"genre_scores_gemma":[0.9727516,0.0004895669,0.02570411,0.00003153078,0.000002781137,0.0001040888,0.0002041316,0.0000174645,0.0006947222],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0004836632,"threshold_uncertainty_score":0.003476381,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03896380940123183,"score_gpt":0.2191657962978688,"score_spread":0.180201986896637,"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."}}