{"id":"W4413574799","doi":"10.1038/s42004-025-01642-8","title":"DFT+U investigation of local configurations and oxidation states of Cr in Cr-doped UO2","year":2025,"lang":"en","type":"article","venue":"Communications Chemistry","topic":"Nuclear Materials and Properties","field":"Materials Science","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canadian Nuclear Laboratories","funders":"Atomic Energy of Canada Limited; Grand Équipement National De Calcul Intensif; Agence Nationale de la Recherche","keywords":"Oxidation state; Doping; Density functional theory; Materials science; XANES; Chromium; Chemistry; Physical chemistry; Crystallography; Computational chemistry; Physics; Metallurgy; Spectroscopy; Metal; Optoelectronics","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002280869,0.00005814581,0.0001345047,0.00003308645,0.00006683004,0.00002489296,0.0002819189,0.00005014989,0.0001606903],"category_scores_gemma":[0.00007124327,0.00005698017,0.00001227561,0.0001316837,0.0004730242,0.0001065265,0.0001522411,0.00005118354,0.000003078534],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001909962,"about_ca_system_score_gemma":0.00007284857,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000217677,"about_ca_topic_score_gemma":0.00003099464,"domain_scores_codex":[0.9993877,0.00006921466,0.0003298909,0.00009373437,0.00005755972,0.00006194523],"domain_scores_gemma":[0.9990772,0.00009905149,0.0001264029,0.0005604773,0.000119124,0.00001775009],"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":[0.00001121738,0.00002020792,0.0005003771,0.0001532616,0.000003031858,2.882672e-8,0.0004730559,0.00003104936,0.9971184,0.001233322,0.000103923,0.0003521085],"study_design_scores_gemma":[0.0001659138,0.000006594907,0.005085291,0.0001279073,0.000008910389,4.556227e-7,0.0008842986,0.0005479939,0.9907714,0.001839993,0.0005119738,0.00004932328],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9958119,0.0005376909,0.0002135033,0.0007561048,0.00002115795,0.00008503027,0.00002456937,0.0000158878,0.002534101],"genre_scores_gemma":[0.998102,0.0002727633,0.001357091,0.00003073545,0.000003369414,0.00001852492,0.00006847286,0.000004193204,0.0001428295],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006347073,"threshold_uncertainty_score":0.2323584,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01959956525811139,"score_gpt":0.2605925913289976,"score_spread":0.2409930260708862,"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."}}