{"id":"W3214701572","doi":"10.1002/adts.202100244","title":"Polaron in TiO<sub>2</sub> from First‐Principles: A Review","year":2021,"lang":"en","type":"review","venue":"Advanced Theory and Simulations","topic":"Electronic and Structural Properties of Oxides","field":"Materials Science","cited_by":29,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université de Montréal; Polytechnique Montréal; Regroupement Québécois sur les Matériaux de Pointe","funders":"","keywords":"Polaron; Ab initio; Charge carrier; Semiconductor; Phonon; Condensed matter physics; Electron; Ab initio quantum chemistry methods; Materials science; Chemical physics; Physics; Quantum mechanics","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":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0004099155,0.0003384656,0.001201453,0.00006684666,0.0002223847,0.00005204204,0.0002353481,0.0001578368,0.0002492398],"category_scores_gemma":[0.0008082545,0.0002595577,0.0001835724,0.0002290915,0.0001087898,0.0002916188,0.0001299369,0.0003112188,0.00004589835],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001065301,"about_ca_system_score_gemma":0.0001917163,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000008642851,"about_ca_topic_score_gemma":0.00007913628,"domain_scores_codex":[0.9978569,0.0005114642,0.000643654,0.0005310199,0.0001388306,0.0003181566],"domain_scores_gemma":[0.9980539,0.001121382,0.0002391331,0.0004436887,0.00004735998,0.00009450739],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00002595771,0.00004220309,0.000003532047,0.01347624,0.00006649757,0.0000240358,0.0001507397,0.00194958,0.001192746,0.0402782,0.00002777453,0.9427625],"study_design_scores_gemma":[0.0002949145,0.00004428892,0.000008076752,0.07050186,0.0004618799,0.00001541265,0.00002985509,0.00007099221,0.0004931875,0.02067451,0.906693,0.0007119779],"study_design_candidate":"design_other","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.005249761,0.9936479,0.00008270134,0.00004518178,0.0001306365,0.0005554733,0.0001228184,0.00004620107,0.0001193728],"genre_scores_gemma":[0.007058667,0.9920763,0.0002278272,0.0001743327,0.00005932197,0.00005291877,0.0002286543,0.00003140443,0.00009062387],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.9420505,"threshold_uncertainty_score":0.9999856,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02910908552643002,"score_gpt":0.3047151350392925,"score_spread":0.2756060495128625,"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."}}