{"id":"W2978884075","doi":"10.1039/c9cp04835a","title":"First principles investigation of the spectral properties of neutral, zwitterionic, and bis-cationic azaacenes","year":2019,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Synthesis and Properties of Aromatic Compounds","field":"Chemistry","cited_by":12,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canadian Nautical Research Society","funders":"","keywords":"Cationic polymerization; Spectral properties; Computational chemistry; Chemistry; Chemical physics; Materials science; Polymer chemistry","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":[0.0002633701,0.0003954387,0.0004050786,0.0002550538,0.0003775571,0.0003917562,0.0005372139,0.0004814599,0.00315268],"category_scores_gemma":[0.0002565183,0.0002299628,0.0003206854,0.0002514858,0.0004857914,0.0004303173,0.0002404369,0.0005032955,0.0002067004],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006185186,"about_ca_system_score_gemma":0.0004296985,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00124363,"about_ca_topic_score_gemma":0.001873414,"domain_scores_codex":[0.9998994,0.00001253207,0.000002652785,0.00001368909,0.00004677752,0.00002505584],"domain_scores_gemma":[0.9998626,0.00007711306,0.00001405098,0.00001292753,0.00002169044,0.00001162227],"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":[0.0003056065,0.0003621471,0.002677291,0.001248766,0.0001265195,0.0006486457,0.0003269284,0.3895302,0.5486016,0.03895687,0.0009619487,0.01625347],"study_design_scores_gemma":[0.00006659658,0.0004631196,0.003016701,0.00003868119,0.00004759529,0.0001577785,0.0001567286,0.8559077,0.1343164,0.003309506,0.002480191,0.00003894403],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9739994,0.0008644348,0.01336414,0.0001029459,0.0000220459,0.00005449954,0.0001715216,0.00007935945,0.01134171],"genre_scores_gemma":[0.9923699,0.0004883469,0.005198829,0.00003172336,0.000004745414,0.0000363782,0.0001080368,0.00002443265,0.001737708],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00315268,"threshold_uncertainty_score":0.01054674,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02319004264057095,"score_gpt":0.1974055138407452,"score_spread":0.1742154712001742,"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."}}