{"id":"W2472580380","doi":"10.1021/acs.jctc.5b00783","title":"Mechanism of O(<sup>3</sup>P) Formation from a Hydroxyl Radical Pair in Aqueous Solution","year":2015,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Foundation for Innovation; University of Calgary; Killam Trusts; Alberta Innovates - Technology Futures; Government of Canada","keywords":"Chemistry; Solvation; Radical; Chemical physics; Hydroxyl radical; Ab initio; Electron transfer; Hydrogen atom; Molecular orbital; Solvated electron; Proton-coupled electron transfer; Computational chemistry; Aqueous solution; Photochemistry; Physical chemistry; Molecule; Radiolysis; Group (periodic table)","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":[0.0001302887,0.0002990775,0.0002398252,0.0001202048,0.0004702295,0.0002719235,0.0006065811,0.0005774904,0.002627871],"category_scores_gemma":[0.0002552463,0.0001477105,0.0002335396,0.00009117636,0.000457732,0.0007863546,0.0004573273,0.0005310684,0.0003311006],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003996173,"about_ca_system_score_gemma":0.0002756586,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007286834,"about_ca_topic_score_gemma":0.0004035429,"domain_scores_codex":[0.9999549,0.000004202261,0.000001686673,0.00001257268,0.00001442969,0.00001218105],"domain_scores_gemma":[0.9999406,0.00002616017,0.00001196234,0.00000407137,0.000007340821,0.000009837381],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0007394543,0.0003000509,0.006289023,0.0006394133,0.00009319856,0.002449582,0.0008225217,0.1045758,0.8133538,0.03641899,0.002047633,0.03227068],"study_design_scores_gemma":[0.0002303346,0.000748259,0.002763954,0.00002736234,0.00004437596,0.0006264519,0.0003644095,0.5032519,0.4709723,0.01744717,0.003469669,0.00005394435],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9794049,0.0004988231,0.01549499,0.0004439219,0.00004334641,0.0000790436,0.0001631122,0.0001377817,0.00373398],"genre_scores_gemma":[0.9956831,0.0003545823,0.002866751,0.00004747404,0.000005300192,0.0000373758,0.00006100004,0.00001256451,0.0009318726],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002627871,"threshold_uncertainty_score":0.008791149,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0155774706510639,"score_gpt":0.2379769671136264,"score_spread":0.2223994964625625,"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."}}