{"id":"W3085000601","doi":"10.1007/s00894-020-04529-8","title":"Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts","year":2020,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"CO2 Reduction Techniques and Catalysts","field":"Energy","cited_by":4,"is_retracted":false,"has_abstract":false,"ca_institutions":"BC Innovation Council; National Institute for Nanotechnology; University of Alberta","funders":"","keywords":"Solvation; Nanomaterial-based catalyst; Density functional theory; Chemistry; Formic acid; Aqueous solution; Implicit solvation; Computational chemistry; Adsorption; Electrolyte; Physical chemistry; Inorganic chemistry; Chemical physics; Molecule; Catalysis; 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001074612,0.0001887202,0.0004386639,0.0002240979,0.00008137278,0.00001570253,0.00009226828,0.0001109865,0.000008062558],"category_scores_gemma":[0.0003470308,0.0001709097,0.0001750358,0.000202048,0.0001342876,0.0001423661,0.00005693036,0.0002444809,3.33015e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005147683,"about_ca_system_score_gemma":0.00008085174,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001533318,"about_ca_topic_score_gemma":8.238906e-7,"domain_scores_codex":[0.9982285,0.000267186,0.0006769742,0.0002372179,0.000459593,0.0001305222],"domain_scores_gemma":[0.9984381,0.00007555209,0.0005790266,0.0001757743,0.0006339996,0.00009755082],"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":[0.001262277,0.00008216322,0.00001936866,0.0001549282,0.0003473478,0.00002319164,0.0006150043,0.1391521,0.8299052,0.01554883,0.00003893454,0.01285059],"study_design_scores_gemma":[0.001129488,0.000608373,0.00005589279,0.0003167276,0.0004097109,0.0001474871,0.001690862,0.02976089,0.935106,0.03049254,0.00004384401,0.0002381429],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7398524,0.003005165,0.2565569,0.0003272668,0.00009876229,0.00008312756,0.000002027892,0.00001711337,0.00005727717],"genre_scores_gemma":[0.9967983,0.0003051469,0.002566665,0.0001993428,0.00008439102,0.00000326406,0.00000814583,0.00002674995,0.000007954419],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.256946,"threshold_uncertainty_score":0.6969494,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03285908262496546,"score_gpt":0.2630165752732814,"score_spread":0.2301574926483159,"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."}}