{"id":"W3017329518","doi":"10.1039/d0fd00004c","title":"Exploring the dynamics of Zr-based metal–organic frameworks containing mechanically interlocked molecular shuttles","year":2020,"lang":"en","type":"article","venue":"Faraday Discussions","topic":"Supramolecular Chemistry and Complexes","field":"Chemistry","cited_by":28,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Windsor","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Rotaxane; Triphenylene; Linker; Molecular machine; Metal-organic framework; Molecular dynamics; Ring (chemistry); Catenane; Chemistry; Metal; Crystallography; Stereochemistry; Materials science; Nanotechnology; Molecule; Computational chemistry; Organic chemistry; Supramolecular chemistry; Crystal structure; Computer science","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":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00009900324,0.0002781188,0.0003581697,0.0000225335,0.0001797052,0.00004757166,0.0007542247,0.0001758785,0.0009757103],"category_scores_gemma":[0.0005337436,0.000179443,0.0003265062,0.0002959281,0.0001237511,0.00008760949,0.0002555978,0.000833612,0.00001118275],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004550874,"about_ca_system_score_gemma":0.00008289546,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000009086603,"about_ca_topic_score_gemma":0.000008455492,"domain_scores_codex":[0.9984168,0.00006208181,0.0004436709,0.0003996962,0.000355706,0.0003220278],"domain_scores_gemma":[0.9987254,0.0002233722,0.0001672786,0.0006249053,0.00005989418,0.0001992238],"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":[0.00008445919,0.00009476519,0.00008247763,0.0001006517,0.0001691094,0.00003799045,0.000691791,0.0002848158,0.9867193,0.009201721,0.00003564475,0.0024973],"study_design_scores_gemma":[0.0005047419,0.00006383028,0.00002458418,0.0002405741,0.000178049,0.000007102183,0.005730602,0.0225972,0.9681122,0.001275825,0.0009019569,0.000363388],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8712458,0.0001840834,0.1153172,0.01063835,0.0001231809,0.0001291971,0.00008764741,0.0002210574,0.002053436],"genre_scores_gemma":[0.9978608,0.000008449269,0.001165585,0.0005899748,0.00007508754,0.00006353629,0.0001093091,0.00005221455,0.00007505025],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.126615,"threshold_uncertainty_score":0.9999375,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04186233480914689,"score_gpt":0.2414483601707604,"score_spread":0.1995860253616135,"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."}}