{"id":"W2588388642","doi":"10.1021/acs.inorgchem.6b02927","title":"Interfacial Interaction of Titania Nanoparticles and Ligated Uranyl Species: A Relativistic DFT Investigation","year":2017,"lang":"en","type":"article","venue":"Inorganic Chemistry","topic":"Radioactive element chemistry and processing","field":"Chemistry","cited_by":14,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"Natural Sciences and Engineering Research Council of Canada; National Natural Science Foundation of China","keywords":"Chemistry; Uranyl; Nanoparticle; Chemical engineering; Inorganic 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":[0.0005010981,0.0007934754,0.001093118,0.0007541426,0.000690864,0.0007013425,0.001546411,0.001196032,0.003009509],"category_scores_gemma":[0.0006951506,0.0005162915,0.0009271866,0.0005266445,0.0008371586,0.0006627521,0.0007151598,0.0006784122,0.0002468257],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001002627,"about_ca_system_score_gemma":0.000869025,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008260923,"about_ca_topic_score_gemma":0.00680855,"domain_scores_codex":[0.9997898,0.00004239775,0.000006490061,0.0000173497,0.0000629816,0.00008116232],"domain_scores_gemma":[0.9996603,0.0001442504,0.00002980996,0.00004640355,0.00009008449,0.00002926451],"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":[0.0005152571,0.0003580932,0.006192367,0.0007946544,0.0002260626,0.001487908,0.0003554834,0.895542,0.04330849,0.04094056,0.001577602,0.00870143],"study_design_scores_gemma":[0.00003125368,0.00006532656,0.00115602,0.00001220871,0.00002607008,0.00002962947,0.00009786638,0.9950205,0.001887449,0.001443615,0.0002185172,0.00001151596],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9720376,0.0004448879,0.01243601,0.000342536,0.00004603479,0.00004723158,0.0002435926,0.0001317465,0.01427038],"genre_scores_gemma":[0.995784,0.0002457477,0.002395386,0.00009501274,0.00001402158,0.00006024995,0.0002019488,0.00003434426,0.001169339],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008260923,"threshold_uncertainty_score":0.01642573,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0233132478028537,"score_gpt":0.2559125554331772,"score_spread":0.2325993076303235,"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."}}