{"id":"W4402066399","doi":"10.1002/cjce.25454","title":"Use of molecular simulation to design modification of a chromium‐based <scp>MOF</scp> for adsorptive removal of inhalation anaesthetic agents","year":2024,"lang":"en","type":"article","venue":"The Canadian Journal of Chemical Engineering","topic":"Metal-Organic Frameworks: Synthesis and Applications","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of New Brunswick","funders":"Natural Sciences and Engineering Research Council of Canada; Alliance de recherche numérique du Canada; Technische Universität Dresden; Compute Canada","keywords":"Steric effects; Chemistry; Chromium; Adsorption; Ligand (biochemistry); Molecule; Surface modification; Medicinal chemistry; Organic chemistry; Physical chemistry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":true,"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":[0.0001449674,0.0004888843,0.000402723,0.0002424008,0.0003542951,0.0003499005,0.0005009248,0.0007249808,0.002026668],"category_scores_gemma":[0.0003490244,0.0002261927,0.0003762955,0.0002051107,0.0002613131,0.0002087555,0.0001760267,0.0003667392,0.0001677636],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006758274,"about_ca_system_score_gemma":0.0007933824,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006392299,"about_ca_topic_score_gemma":0.005384905,"domain_scores_codex":[0.9999523,0.000009919097,0.00000142292,0.000006395065,0.00001353864,0.00001640658],"domain_scores_gemma":[0.9998976,0.00005205175,0.00001215873,0.000007244227,0.00002091977,0.00001000203],"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":[0.0001156859,0.0001252916,0.001430893,0.000114298,0.00005426196,0.0001598005,0.00004363224,0.9574762,0.03329725,0.002806812,0.000348679,0.004027109],"study_design_scores_gemma":[0.00001949147,0.00005467455,0.0002735966,0.000003270786,0.000007664817,0.000006724209,0.00001026196,0.9958579,0.003335773,0.0001232286,0.0003026755,0.000004789727],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9716951,0.0001358798,0.02015883,0.0001987243,0.00004171189,0.0000788053,0.0003104999,0.0002424535,0.007138046],"genre_scores_gemma":[0.9828914,0.0001262529,0.01564465,0.00004511245,0.000005275826,0.0001378203,0.0002099552,0.00003309082,0.0009064491],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006392299,"threshold_uncertainty_score":0.01271021,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04031339452485914,"score_gpt":0.2509721459555194,"score_spread":0.2106587514306603,"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."}}