{"id":"W3210999804","doi":"10.1007/s00894-021-04974-z","title":"Comment on “Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts”","year":2021,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"CO2 Reduction Techniques and Catalysts","field":"Energy","cited_by":2,"is_retracted":false,"has_abstract":false,"ca_institutions":"National Institute for Nanotechnology","funders":"National Research Council Canada","keywords":"Density functional theory; Nanomaterial-based catalyst; Solvation; Correctness; Reduction (mathematics); Computational chemistry; Implicit solvation; Materials science; Nanoparticle; Chemistry; Computer science; Molecule; Nanotechnology; Mathematics; Algorithm; Organic chemistry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.007680081,0.001635933,0.002207415,0.001061373,0.004730917,0.002622011,0.00653133,0.04208727,0.007844206],"category_scores_gemma":[0.03854048,0.001347222,0.003225593,0.001043029,0.004973948,0.003088231,0.002429131,0.04091946,0.00702587],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.004311571,"about_ca_system_score_gemma":0.00356604,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01290759,"about_ca_topic_score_gemma":0.01152941,"domain_scores_codex":[0.9918675,0.001157822,0.001082504,0.001473422,0.003599833,0.0008189714],"domain_scores_gemma":[0.9801763,0.01184791,0.001562962,0.0008850733,0.004375859,0.001151853],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0002461805,0.00006158376,0.0002757636,0.0002574447,0.00007462488,0.0006003176,0.0001784159,0.0002593531,0.00116625,0.003206091,0.990571,0.003103],"study_design_scores_gemma":[0.0005504865,0.000297594,0.004876624,0.000733331,0.0003172389,0.0009448251,0.0004075415,0.003562718,0.01060046,0.02108864,0.9561864,0.0004341504],"study_design_candidate":"not_applicable","study_design_consensus":"not_applicable","genre_codex":"commentary","genre_gemma":"commentary","genre_scores_codex":[0.001553332,0.001979731,0.000820005,0.8496528,0.1428127,0.00006220176,0.0005638574,0.0002545427,0.002300928],"genre_scores_gemma":[0.005171601,0.000683274,0.0005954418,0.9577392,0.03200421,0.0001161433,0.0001048372,0.00007330645,0.003511983],"genre_candidate":"commentary","genre_consensus":"commentary","teacher_disagreement_score":0.04208727,"threshold_uncertainty_score":0.04061669,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02815521502886085,"score_gpt":0.2697286649332936,"score_spread":0.2415734499044327,"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."}}