{"id":"W2191278208","doi":"10.1139/cjc-2015-0065","title":"The adsorption of SO<sub>2</sub> on TiO<sub>2</sub> anatase nanoparticles: a density functional theory study","year":2015,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Gas Sensing Nanomaterials and Sensors","field":"Engineering","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Adsorption; Nanoparticle; Anatase; Density functional theory; Chemistry; Dangling bond; Molecule; Chemical physics; Doping; Nanotechnology; Bond length; Atom (system on chip); Orbital hybridisation; Computational chemistry; Physical chemistry; Molecular orbital; Materials science; Organic chemistry; Molecular orbital theory; Photocatalysis; Hydrogen; Catalysis","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003602896,0.0005475004,0.0009059082,0.0004504441,0.0006811279,0.0004423412,0.001108874,0.001296,0.002127443],"category_scores_gemma":[0.0004894716,0.0004211795,0.0009635946,0.0003305445,0.0006846426,0.0005938539,0.0003407406,0.0005001344,0.0002035535],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009473739,"about_ca_system_score_gemma":0.0007285088,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007995801,"about_ca_topic_score_gemma":0.0056978,"domain_scores_codex":[0.9998323,0.00004013463,0.000004447791,0.00001251742,0.00006373564,0.00004690518],"domain_scores_gemma":[0.9997519,0.0001369123,0.00001953203,0.00001901469,0.00005618382,0.00001653112],"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":[0.0002906282,0.0003575821,0.003574261,0.0008205691,0.0002318398,0.0009735011,0.0003421681,0.8448171,0.1054421,0.03356005,0.001256119,0.008334197],"study_design_scores_gemma":[0.00002588786,0.00009360351,0.001201418,0.00001908087,0.00002890794,0.00007292296,0.00009658079,0.9876928,0.00860374,0.001819089,0.0003280797,0.0000179359],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9752328,0.0007406697,0.01378366,0.0004766653,0.0000459239,0.00004820905,0.0001645816,0.00007752279,0.00942996],"genre_scores_gemma":[0.9930011,0.0004466225,0.004348179,0.00009853353,0.00001197951,0.00004743185,0.00009980355,0.00002196043,0.001924392],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007995801,"threshold_uncertainty_score":0.01589853,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01252935509391902,"score_gpt":0.1834948446025435,"score_spread":0.1709654895086245,"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."}}