{"id":"W2002692854","doi":"10.1007/s00894-013-1954-1","title":"Thiophenic compounds adsorption on Na(I)Y and rare earth exchanged Y zeolites: a density functional theory study","year":2013,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Catalysis and Hydrodesulfurization Studies","field":"Engineering","cited_by":7,"is_retracted":false,"has_abstract":false,"ca_institutions":"Petro-Canada","funders":"","keywords":"Benzothiophene; Dibenzothiophene; Thiophene; Chemistry; Adsorption; Density functional theory; Computational chemistry; Charge density; Inorganic chemistry; Physical chemistry; Organic chemistry; Flue-gas desulfurization","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":[0.0002151444,0.0002350825,0.000327002,0.0001998701,0.0003895595,0.0002492874,0.0004774423,0.0004169833,0.001130113],"category_scores_gemma":[0.0002054915,0.0001951429,0.0004633896,0.0001671122,0.0002609698,0.0003004204,0.0002267377,0.0002844092,0.0001086277],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003621995,"about_ca_system_score_gemma":0.0002438679,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009221544,"about_ca_topic_score_gemma":0.008072222,"domain_scores_codex":[0.9999285,0.00001516743,0.000003626908,0.000007497946,0.00002565698,0.00001967296],"domain_scores_gemma":[0.9999264,0.00003450038,0.000008548023,0.000006523124,0.00001936428,0.000004597489],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.002036665,0.0006387492,0.01658149,0.0009387407,0.0003781538,0.0007967069,0.0007116887,0.1719924,0.7766014,0.01240755,0.0009500958,0.0159664],"study_design_scores_gemma":[0.0002128798,0.001063552,0.01569486,0.00003229549,0.0001391809,0.0002074321,0.0009753439,0.6685639,0.3105369,0.001125075,0.001387178,0.00006140307],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9989416,0.0001440261,0.0005092427,0.00002922655,0.000003969232,0.000003901384,0.00002715408,0.000006028519,0.0003349468],"genre_scores_gemma":[0.9990672,0.0002095182,0.0003241005,0.00000896241,0.000002300947,0.000005166635,0.00004569328,0.00000185462,0.0003353115],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009221544,"threshold_uncertainty_score":0.01833576,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01685290183395407,"score_gpt":0.2066219833686803,"score_spread":0.1897690815347263,"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."}}