{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005203774,0.0005260304,0.001049075,0.0005324249,0.001022071,0.0004885955,0.001360087,0.000949251,0.003421364],"category_scores_gemma":[0.0005674476,0.0003201697,0.0007618545,0.0006091919,0.0005722479,0.0005608601,0.0004750138,0.000974132,0.0002266272],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001101927,"about_ca_system_score_gemma":0.0006288739,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01062989,"about_ca_topic_score_gemma":0.01001346,"domain_scores_codex":[0.9997376,0.00007316027,0.000008861976,0.0000211034,0.00008243497,0.00007684363],"domain_scores_gemma":[0.9995967,0.0002398337,0.00002317943,0.00003797298,0.00007593304,0.00002644291],"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":[0.001841602,0.0008544543,0.003455158,0.001201829,0.0002599287,0.001226294,0.0009905139,0.784139,0.1090284,0.07441591,0.006461238,0.01612574],"study_design_scores_gemma":[0.00004530616,0.00005917078,0.0008221904,0.00001226363,0.00001401319,0.00001850198,0.0000746604,0.9918897,0.005301957,0.001452094,0.0002921484,0.00001797247],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9825696,0.0007016782,0.007725172,0.0005504867,0.00007711834,0.00003075365,0.0003768064,0.000146017,0.007822454],"genre_scores_gemma":[0.9958827,0.0002437651,0.002299911,0.00008809989,0.00002004758,0.00004762546,0.0002767515,0.00003796193,0.001103095],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01062989,"threshold_uncertainty_score":0.02113605,"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."}}