{"id":"W2023871718","doi":"10.1021/cm051989x","title":"Ab Initio Simulation of Si-Doped Hydroxyapatite","year":2005,"lang":"ceb","type":"article","venue":"Chemistry of Materials","topic":"Bone Tissue Engineering Materials","field":"Engineering","cited_by":59,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"","keywords":"Vacancy defect; Ab initio; Materials science; Doping; Partial charge; Ab initio quantum chemistry methods; Hydrogen; Ion; Chemical physics; Chemistry; Crystallography; Molecule","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004762067,0.0007147636,0.001257086,0.00056394,0.001538402,0.001146505,0.001611376,0.002333226,0.006790942],"category_scores_gemma":[0.001888264,0.000825552,0.001112159,0.001143108,0.001189693,0.0007171852,0.0007583697,0.001366095,0.0004677588],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001804615,"about_ca_system_score_gemma":0.00216084,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.02954098,"about_ca_topic_score_gemma":0.01701401,"domain_scores_codex":[0.9997613,0.00006351433,0.000007151102,0.00002230109,0.00007430338,0.00007148105],"domain_scores_gemma":[0.9988375,0.0006782723,0.00004924951,0.00007171311,0.0002544867,0.0001087992],"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":[0.0001732124,0.0001118784,0.001458678,0.0001293094,0.00006436527,0.0002613853,0.0001270577,0.9852271,0.00177177,0.007850024,0.001110911,0.001714291],"study_design_scores_gemma":[0.00006821852,0.00003120961,0.000408493,0.00001121018,0.00000740069,0.0000113462,0.00004118718,0.9973162,0.0002747474,0.001360648,0.0004619721,0.000007305819],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9345886,0.0006587913,0.01351948,0.001000648,0.0001812986,0.0001328546,0.001878958,0.0004226971,0.04761678],"genre_scores_gemma":[0.9825175,0.0002510909,0.01174532,0.0002005628,0.00002603516,0.0002546099,0.001361096,0.0001376549,0.003506171],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02954098,"threshold_uncertainty_score":0.05873805,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01172213118048856,"score_gpt":0.2290191707568781,"score_spread":0.2172970395763896,"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."}}