{"id":"W2087055863","doi":"10.1039/c2dt31055d","title":"Theoretical exploration of uranyl complexes of a designed polypyrrolic macrocycle: structure/property effects of hinge size on Pacman-shaped complexes","year":2012,"lang":"en","type":"article","venue":"Dalton Transactions","topic":"Radioactive element chemistry and processing","field":"Chemistry","cited_by":31,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"Engineering and Physical Sciences Research Council; Natural Sciences and Engineering Research Council of Canada","keywords":"Uranyl; Chemistry; Crystallography; Intramolecular force; Ligand (biochemistry); Bond length; Stereochemistry; Crystal structure","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":[0.00009886561,0.0003189986,0.00035309,0.0001928432,0.0002801837,0.0003535335,0.0004260167,0.0004417398,0.00166145],"category_scores_gemma":[0.0002203928,0.000181684,0.0002538493,0.0001335594,0.0003241125,0.0002621358,0.0002287417,0.000233037,0.0001687047],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004222868,"about_ca_system_score_gemma":0.0003109145,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001122785,"about_ca_topic_score_gemma":0.001047984,"domain_scores_codex":[0.9999542,0.000007371564,0.000001486735,0.000009659714,0.00001366738,0.00001359082],"domain_scores_gemma":[0.9999502,0.00001781374,0.000009874875,0.00000445816,0.000009278074,0.000008308154],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0003631042,0.0001926096,0.002820433,0.0008888613,0.00007166863,0.001040376,0.0002206827,0.6779882,0.2542739,0.05129795,0.0007604182,0.0100819],"study_design_scores_gemma":[0.00007498007,0.0004799033,0.001529228,0.00002505881,0.00004921854,0.0001465648,0.0001418689,0.962587,0.02923544,0.003614387,0.002091169,0.00002506454],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9805393,0.0005483945,0.009337205,0.00009548371,0.00001444557,0.00002966094,0.00008877867,0.00004099136,0.009305723],"genre_scores_gemma":[0.9954371,0.0002309424,0.003618228,0.00002727507,0.000002678744,0.00004361293,0.00005776711,0.00001522178,0.0005671461],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00166145,"threshold_uncertainty_score":0.005558074,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02032133537527645,"score_gpt":0.2657446177852981,"score_spread":0.2454232824100217,"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."}}