{"id":"W3127955572","doi":"10.1039/d0sc06837c","title":"Translational dynamics of a non-degenerate molecular shuttle imbedded in a zirconium metal–organic framework","year":2021,"lang":"en","type":"article","venue":"Chemical Science","topic":"Metal-Organic Frameworks: Synthesis and Applications","field":"Chemistry","cited_by":34,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Windsor","funders":"Natural Sciences and Engineering Research Council of Canada; Division of Materials Research; Canada Research Chairs; National High Magnetic Field Laboratory; Ontario Innovation Trust; University of Windsor; High Magnetic Field Laboratory, Chinese Academy of Sciences; Florida State University; National Science Foundation","keywords":"Mesitylene; Zirconium; Octahedron; Molecular dynamics; Translational motion; Degenerate energy levels; Crystallography; Icosahedral symmetry; Metal-organic framework; Chemistry; Metal; Materials science; Stereochemistry; Computational chemistry; Physical chemistry; Inorganic chemistry; Physics; Benzene; Crystal structure; Organic 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0000787535,0.0001504768,0.000142805,0.00007655711,0.0001766567,0.0002551698,0.0002396053,0.0001819119,0.001072282],"category_scores_gemma":[0.0001279179,0.0001098206,0.0001057688,0.00005615984,0.0003391144,0.0003110846,0.0001781566,0.0003210767,0.0001099458],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003243975,"about_ca_system_score_gemma":0.0002113404,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001145495,"about_ca_topic_score_gemma":0.001011522,"domain_scores_codex":[0.9999691,0.000002659511,8.446552e-7,0.00000984548,0.000006128275,0.0000114148],"domain_scores_gemma":[0.9999418,0.00001298042,0.00001860587,0.000004920969,0.0000040371,0.00001765019],"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":[0.0002569958,0.00005743705,0.0006459118,0.00004400179,0.00001427954,0.0001331474,0.0001164214,0.003634067,0.9894004,0.003032348,0.00006028308,0.002604618],"study_design_scores_gemma":[0.00009321507,0.001127205,0.005005046,0.000008712625,0.00002475325,0.0001048214,0.00012198,0.07145049,0.919418,0.000398571,0.002211809,0.00003542644],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9991564,0.0000404516,0.0005858581,0.00001244863,0.000003928581,0.00000269652,0.00000937981,0.00001465415,0.0001742559],"genre_scores_gemma":[0.9991497,0.00003417534,0.0005328695,0.000003111022,0.000001686152,0.000002505471,0.00001604672,0.000003988632,0.0002558179],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001145495,"threshold_uncertainty_score":0.003587186,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009147885076747547,"score_gpt":0.250185205174756,"score_spread":0.2410373200980085,"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."}}