{"id":"W3087338844","doi":"10.1039/d0ra05865c","title":"The electronic structures and magnetic properties of mixed-valence Fe-based metal–organic VNU-15 frameworks: a theoretical study from linear response DFT+U calculations","year":2020,"lang":"en","type":"article","venue":"RSC Advances","topic":"Magnetism in coordination complexes","field":"Materials Science","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"Hatch (Canada)","funders":"Institute for Materials Research, Tohoku University; Division of Materials Research; Viet Nam National University Ho Chi Minh City","keywords":"Valence (chemistry); Metal-organic framework; Electronic structure; Materials science; Density functional theory; Metal; Computational chemistry; Chemical physics; Condensed matter physics; Chemistry; Physics; Physical chemistry; Organic chemistry; Metallurgy","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":[0.0005163347,0.0002033507,0.0002827478,0.0000398158,0.0003209562,0.0001121603,0.000481843,0.00007786541,0.0008435048],"category_scores_gemma":[0.002045568,0.0001338348,0.00004646098,0.0002851679,0.0008496651,0.0001916018,0.0001488172,0.0002695302,0.00001442496],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002443364,"about_ca_system_score_gemma":0.0001431456,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002511086,"about_ca_topic_score_gemma":0.00009214303,"domain_scores_codex":[0.9976383,0.0007361976,0.0004028741,0.0004499361,0.0004584092,0.000314245],"domain_scores_gemma":[0.9979325,0.001293575,0.0001586765,0.0003810416,0.0001432109,0.00009100151],"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":[0.002134036,0.0001802586,0.001507443,0.00008604554,0.00003475736,0.00000644586,0.002471818,0.002074877,0.9582229,0.02855154,0.00006356256,0.004666333],"study_design_scores_gemma":[0.002941397,0.006024265,0.03512989,0.0001906196,0.0004070091,0.000010271,0.00599503,0.03970736,0.7403451,0.1603179,0.00770795,0.001223204],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9756456,0.01271738,0.00767177,0.00310412,0.0001504253,0.0005683569,0.00004431638,0.0000851517,0.00001285538],"genre_scores_gemma":[0.9966266,0.0000980573,0.002915202,0.0001697613,0.00008327507,0.00005710389,0.000002453042,0.00002105254,0.00002648587],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2178778,"threshold_uncertainty_score":0.9235786,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01397429880620131,"score_gpt":0.2607255654002221,"score_spread":0.2467512665940207,"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."}}