{"id":"W2959702737","doi":"10.1021/acs.jpcc.9b03076","title":"DFT +<i>U</i>Study of the Adsorption and Dissociation of Water on Clean, Defective, and Oxygen-Covered U<sub>3</sub>Si<sub>2</sub>{001}, {110}, and {111} Surfaces","year":2019,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Nuclear Materials and Properties","field":"Materials Science","cited_by":21,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Saskatchewan","funders":"Engineering and Physical Sciences Research Council; Natural Sciences and Engineering Research Council of Canada; Compute Canada; University of Saskatchewan","keywords":"Adsorption; Dissociation (chemistry); Oxygen; Density functional theory; Chemistry; Molecule; Self-ionization of water; Chemical physics; Inorganic chemistry; Physical chemistry; Materials science; Computational chemistry; 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":[0.00009025414,0.0004427276,0.0005421813,0.0004223833,0.0005931906,0.0002623646,0.0009255079,0.0007431029,0.007962153],"category_scores_gemma":[0.0002220159,0.0001887746,0.0003838333,0.0003668918,0.0004475338,0.0003185263,0.0003127086,0.0005239387,0.0003497534],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005141633,"about_ca_system_score_gemma":0.000274265,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008358529,"about_ca_topic_score_gemma":0.01384495,"domain_scores_codex":[0.9999139,0.00001067325,0.000003224558,0.000009761534,0.00003004422,0.0000324106],"domain_scores_gemma":[0.999905,0.00003814431,0.00001127294,0.00001314222,0.00002335699,0.000009047988],"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":[0.001820979,0.0006533063,0.02231729,0.004336648,0.0005317993,0.003826517,0.0008253071,0.3863974,0.4337294,0.06719299,0.01955778,0.05881065],"study_design_scores_gemma":[0.00009225892,0.0003235373,0.01767247,0.00006795043,0.00007103726,0.0002722305,0.0005258961,0.9337441,0.04051515,0.003968253,0.002698801,0.00004837912],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9794593,0.0006626135,0.003755945,0.0002905722,0.00007287474,0.00002192516,0.0007889184,0.0001947337,0.0147531],"genre_scores_gemma":[0.997348,0.0001859527,0.0009093022,0.00006792122,0.00001079829,0.00003018805,0.0004609882,0.00002085123,0.0009659645],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008358529,"threshold_uncertainty_score":0.02663612,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0064689375110544,"score_gpt":0.1954032249533242,"score_spread":0.1889342874422698,"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."}}