{"id":"W2018884889","doi":"10.1039/c3pp50069a","title":"UV-induced formation of the thymine-thymine pyrimidine (6-4) pyrimidone photoproduct — a DFT study of the oxetane intermediate ring opening","year":2013,"lang":"en","type":"article","venue":"Photochemical & Photobiological Sciences","topic":"DNA and Nucleic Acid Chemistry","field":"Biochemistry, Genetics and Molecular Biology","cited_by":15,"is_retracted":false,"has_abstract":false,"ca_institutions":"Université de Sherbrooke","funders":"","keywords":"Oxetane; Chemistry; Thymine; Gibbs free energy; Molecule; Photochemistry; Protonation; Activation energy; Intramolecular force; Polarizable continuum model; Crystallography; Computational chemistry; Stereochemistry; Physical chemistry; Polymer chemistry; DNA; Organic chemistry; Thermodynamics","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":[0.0002151493,0.0003704874,0.0004874934,0.0002070132,0.0004610406,0.0005028172,0.0009274119,0.0006053281,0.007796924],"category_scores_gemma":[0.0003523862,0.0002668493,0.0003744928,0.0001579824,0.0004436691,0.0005103318,0.0004476949,0.0006658559,0.0003505422],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006269225,"about_ca_system_score_gemma":0.0004573373,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002174857,"about_ca_topic_score_gemma":0.002555253,"domain_scores_codex":[0.9999237,0.000009435929,0.000001911574,0.00001275149,0.00002127521,0.00003096396],"domain_scores_gemma":[0.9998536,0.00008216432,0.00001525564,0.0000155526,0.0000182276,0.00001513338],"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":[0.002368408,0.001393575,0.009057897,0.002920473,0.0002763902,0.006884448,0.00139075,0.3470601,0.4518453,0.1372462,0.003155285,0.0364012],"study_design_scores_gemma":[0.0002878821,0.001365858,0.00787777,0.0001046681,0.0001190728,0.0004209628,0.0007228599,0.8745906,0.1035707,0.007885843,0.00298538,0.00006845048],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9835592,0.0005400327,0.003071217,0.0001428234,0.00004174878,0.00003817925,0.0001111947,0.00004926946,0.01244633],"genre_scores_gemma":[0.9980162,0.0002115919,0.0005061929,0.000016987,0.000005385934,0.00001363824,0.00005253566,0.00000798989,0.001169456],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007796924,"threshold_uncertainty_score":0.02608329,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02442480975031917,"score_gpt":0.2598078725466393,"score_spread":0.2353830627963202,"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."}}