{"id":"W2075855169","doi":"10.1021/jp908058n","title":"Grand-Canonical Monte Carlo and Molecular-Dynamics Simulations of Carbon-Dioxide and Carbon-Monoxide Adsorption in Zeolitic Imidazolate Framework Materials","year":2010,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Metal-Organic Frameworks: Synthesis and Applications","field":"Chemistry","cited_by":95,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"","keywords":"Adsorption; Zeolitic imidazolate framework; Molecular dynamics; Monte Carlo method; Chemistry; Molecule; Force field (fiction); Chemical physics; Benzene; Diffusion; Computational chemistry; Physical chemistry; Materials science; Thermodynamics; Metal-organic framework; Physics; Organic chemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005048869,0.0005512189,0.0008084186,0.0007273732,0.0009853865,0.0007923251,0.001175871,0.001565444,0.001908778],"category_scores_gemma":[0.001963692,0.0005116072,0.0008063149,0.0006095933,0.0009765537,0.0006206341,0.0004289483,0.000777286,0.0001590285],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.002462309,"about_ca_system_score_gemma":0.001625529,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.03339747,"about_ca_topic_score_gemma":0.02252871,"domain_scores_codex":[0.9997879,0.00006592161,0.000007079607,0.00001931431,0.00004926511,0.00007061169],"domain_scores_gemma":[0.9988682,0.00070581,0.00007330441,0.00004308243,0.0001571824,0.000152333],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0001402591,0.000101577,0.002101406,0.00003666797,0.00004290278,0.0001082125,0.00007464608,0.9902431,0.001703201,0.004050828,0.0003110132,0.001086152],"study_design_scores_gemma":[0.00002397506,0.00001645007,0.0004094883,0.000002392014,0.000003689557,0.000003359886,0.00001464808,0.9989399,0.000235402,0.0002636549,0.00008200223,0.000005088918],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9934703,0.0001342211,0.002402609,0.0002675969,0.00002349979,0.0000289731,0.0002274082,0.00006248331,0.003382961],"genre_scores_gemma":[0.9951884,0.0001214375,0.003175466,0.00007920255,0.00001109783,0.00008834663,0.0004024031,0.00003711866,0.0008965782],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03339747,"threshold_uncertainty_score":0.06640613,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006079850321441178,"score_gpt":0.2359388930839618,"score_spread":0.2298590427625206,"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."}}