{"id":"W1994717945","doi":"10.1039/b9nr00159j","title":"Theoretical studies on structures, 13C NMR chemical shifts, aromaticity, and chemical reactivity of finite-length open-ended armchair single-walled carbon nanotubes","year":2009,"lang":"en","type":"article","venue":"Nanoscale","topic":"Carbon Nanotubes in Composites","field":"Materials Science","cited_by":21,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Aromaticity; Chemical shift; Reactivity (psychology); Carbon nanotube; Molecular orbital; Materials science; Density functional theory; Chemical physics; Computational chemistry; Carbon-13 NMR; Carbon fibers; Hydrogen; Atomic orbital; Carbene; Molecular physics; Crystallography; Molecule; Chemistry; Nanotechnology; Stereochemistry; Organic chemistry; Catalysis; Physics; Physical chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.000589938,0.0004601931,0.001026605,0.0001144846,0.0001042226,0.0001384169,0.0008292799,0.0003177559,0.0001009291],"category_scores_gemma":[0.001949047,0.0003797035,0.0001235562,0.0002575332,0.001105655,0.0001715594,0.0007424498,0.0003461546,0.000007173277],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001662191,"about_ca_system_score_gemma":0.00007035288,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003100163,"about_ca_topic_score_gemma":0.000007032423,"domain_scores_codex":[0.996892,0.0002414745,0.0007401953,0.000851426,0.0007268491,0.0005480249],"domain_scores_gemma":[0.9967816,0.001874586,0.00026586,0.0007451416,0.000139191,0.0001935817],"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":[0.0005559402,0.0006035882,0.00007912797,0.00006042586,0.00003282687,0.00001546973,0.0005891116,0.00001141444,0.964559,0.0325293,0.0001362637,0.0008275419],"study_design_scores_gemma":[0.001210248,0.0005062011,0.0002932452,0.0001780038,0.00006854013,0.00002128486,0.00009033005,0.0006132537,0.9395404,0.05705213,0.00003279265,0.0003935286],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9926723,0.0004080232,0.00001106148,0.0006918941,0.0003598488,0.0005289572,0.00004159697,0.0001337536,0.005152521],"genre_scores_gemma":[0.9965361,0.0000291097,0.002916708,0.0002668244,0.000159664,0.00002246651,0.000009318697,0.00003118991,0.00002855612],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02501855,"threshold_uncertainty_score":0.9998655,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02400717234207585,"score_gpt":0.2813291108619697,"score_spread":0.2573219385198939,"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."}}