{"id":"W2801779442","doi":"10.1039/c8sc01094c","title":"<sup>79/81</sup>Br nuclear quadrupole resonance spectroscopic characterization of halogen bonds in supramolecular assemblies","year":2018,"lang":"en","type":"article","venue":"Chemical Science","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":29,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada; Istituto Nazionale Previdenza Sociale","keywords":"Nuclear quadrupole resonance; Characterization (materials science); Supramolecular chemistry; Halogen; Quadrupole; Halogen bond; Resonance (particle physics); Crystallography; Chemistry; Materials science; Nuclear magnetic resonance; Physical chemistry; Nanotechnology; Atomic physics; Physics; Organic chemistry; 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001469062,0.0001366258,0.000170412,0.0001243463,0.0001124174,0.00005996034,0.0004954218,0.0001029482,0.0004683713],"category_scores_gemma":[0.0002008498,0.0001397946,0.00006771157,0.0008492127,0.0008085396,0.0002415879,0.0001398505,0.0001872107,0.00002023247],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008402531,"about_ca_system_score_gemma":0.00007795828,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005585017,"about_ca_topic_score_gemma":0.000006446874,"domain_scores_codex":[0.9985531,0.0000112345,0.0002768568,0.000438014,0.0003459514,0.0003748306],"domain_scores_gemma":[0.9992648,0.00002375358,0.00009766461,0.0003877564,0.0001204313,0.000105585],"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":[0.00002063051,0.000094735,0.001297967,0.00002181624,0.000003043883,0.000004487122,0.000288416,0.000001836589,0.9971775,0.0007467974,0.00005842224,0.0002843214],"study_design_scores_gemma":[0.0001822299,0.00002979851,0.00181394,0.00005855503,0.000006485219,0.000008038666,0.0000739191,0.001112437,0.9854297,0.0001844302,0.01095343,0.0001470379],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9883776,0.00004128992,0.0001358029,0.000167636,0.00003372885,0.00005108824,0.0000149882,0.00004338877,0.01113447],"genre_scores_gemma":[0.99922,0.00001382427,0.0004184553,0.0001182454,0.00008055965,0.000008334105,0.00002183149,0.0000135541,0.0001051715],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01174782,"threshold_uncertainty_score":0.5700659,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008025033508837655,"score_gpt":0.2494907263842632,"score_spread":0.2414656928754255,"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."}}