{"id":"W2035899236","doi":"10.1103/physrevb.84.115112","title":"First-principles study of boron oxygen hole centers in crystals: Electronic structures and nuclear hyperfine and quadrupole parameters","year":2011,"lang":"en","type":"article","venue":"Physical Review B","topic":"Advanced Condensed Matter Physics","field":"Physics and Astronomy","cited_by":20,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Saskatchewan","funders":"Natural Sciences and Engineering Research Council of Canada; Western Canada Research Grid","keywords":"Unpaired electron; Hyperfine structure; Quadrupole; Density functional theory; Electron paramagnetic resonance; Materials science; Nuclear quadrupole resonance; Paramagnetism; Atomic physics; Ab initio; Atomic orbital; Crystallography; Physics; Chemistry; Condensed matter physics; Computational chemistry; Nuclear magnetic resonance; Electron; Quantum mechanics","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":[0.0005870663,0.000446761,0.001174593,0.0004016827,0.0008894993,0.0005855307,0.001571342,0.001156163,0.001513316],"category_scores_gemma":[0.0006097697,0.0003575583,0.0006457841,0.0003940386,0.0008793431,0.0006853529,0.0004115663,0.0007549666,0.0001693854],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006360745,"about_ca_system_score_gemma":0.001049727,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005286883,"about_ca_topic_score_gemma":0.007249063,"domain_scores_codex":[0.9997944,0.00004453347,0.000003673359,0.00001622064,0.0001124838,0.00002863481],"domain_scores_gemma":[0.9997155,0.0001383944,0.00002297318,0.00004758501,0.00005322649,0.00002227873],"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":[0.0001976634,0.0004510014,0.003910305,0.0008884972,0.0001454052,0.0003975696,0.0003312653,0.8886139,0.03326108,0.04389414,0.001219586,0.02668953],"study_design_scores_gemma":[0.00007061603,0.0001101247,0.001314548,0.00001522402,0.00001510022,0.00004465095,0.0000964123,0.9899778,0.004233939,0.003476821,0.0006300154,0.00001475098],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9327375,0.0007764931,0.05604617,0.0002793283,0.00002468356,0.00009414344,0.0002289226,0.0001743557,0.009638483],"genre_scores_gemma":[0.9699109,0.0006032763,0.02710463,0.0001116533,0.00002229697,0.000121767,0.0002683823,0.00005558654,0.001801503],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005286883,"threshold_uncertainty_score":0.01051217,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.025765302794445,"score_gpt":0.2717024327886655,"score_spread":0.2459371299942205,"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."}}