{"id":"W2016536007","doi":"10.1021/jp061655a","title":"Grand Canonical Monte Carlo Simulations of the <sup>129</sup>Xe NMR Line Shapes of Xenon Adsorbed in (±)-[Co(en)<sub>3</sub>]Cl<sub>3</sub>","year":2006,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry B","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":14,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"","keywords":"Xenon; Monte Carlo method; Line (geometry); Adsorption; Physics; Chemistry; Physical chemistry; Atomic physics; Mathematics","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0002448942,0.0003184553,0.0006201667,0.00003557719,0.0001236425,0.00001524561,0.000793462,0.0002001742,0.00002327044],"category_scores_gemma":[0.0001430361,0.0002168019,0.0004401252,0.0003975999,0.0003711252,0.0001287109,0.0001384465,0.000967705,0.00000146145],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001454419,"about_ca_system_score_gemma":0.0001620777,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004020174,"about_ca_topic_score_gemma":0.00002503221,"domain_scores_codex":[0.9977853,0.00005965837,0.001014373,0.000230104,0.0005669256,0.0003436668],"domain_scores_gemma":[0.9975116,0.000647773,0.0008798289,0.0005699496,0.0002820003,0.0001089094],"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":[0.0001103208,0.000473036,0.000122423,0.0001113882,0.0000382484,0.000002504084,0.0001815595,0.1905681,0.8076236,0.0000567136,0.0001414098,0.0005707242],"study_design_scores_gemma":[0.0008687787,0.00004143221,0.0003702337,0.0002406186,0.0001465349,0.00002807421,0.0001292812,0.03230471,0.9633563,0.002119931,0.0001907492,0.0002033473],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9979397,0.0001689201,0.000349987,0.0003584581,0.000003782072,0.000143841,0.0001678844,0.00002909251,0.0008383585],"genre_scores_gemma":[0.9991147,0.00007945119,0.0001018722,0.00002321069,0.000553337,0.00001079669,0.00001335609,0.00004430198,0.00005895478],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1582634,"threshold_uncertainty_score":0.8840925,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008179575618572242,"score_gpt":0.258294145305469,"score_spread":0.2501145696868968,"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."}}