{"id":"W4390675735","doi":"10.1039/d3cp04973f","title":"The role of helicity in PFAS resistance to degradation: DFT simulation of electron capture and defluorination","year":2024,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Per- and polyfluoroalkyl substances research","field":"Environmental Science","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"Royal Military College of Canada","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs","keywords":"Electron; Degradation (telecommunications); Chemical physics; Quantum chemical; Chemistry; Helicity; Solvated electron; Alkyl; Computational chemistry; Materials science; Physics; Organic chemistry; Radical; Molecule; Computer science","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":[0.0002539587,0.0003593956,0.0005463975,0.0002830421,0.0005550684,0.0005246823,0.0006217136,0.00111903,0.003166993],"category_scores_gemma":[0.0006599023,0.0002376749,0.0004188576,0.0003234485,0.0005341891,0.0004589205,0.0003045305,0.0005744582,0.0001752989],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008905699,"about_ca_system_score_gemma":0.00109461,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.02651069,"about_ca_topic_score_gemma":0.01621835,"domain_scores_codex":[0.9999394,0.00001464767,0.000002126274,0.000006036021,0.00001444798,0.00002335095],"domain_scores_gemma":[0.9997526,0.0001530529,0.00001501988,0.00001658014,0.00003604766,0.00002681966],"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":[0.0001319071,0.00009062864,0.002204822,0.00007146359,0.00002902793,0.0002375649,0.0001039314,0.9854963,0.003893417,0.004606279,0.0006116136,0.002522922],"study_design_scores_gemma":[0.00002478074,0.00003599723,0.0004464455,0.000005146968,0.000006010223,0.000009048204,0.0000338242,0.9980472,0.0006020751,0.0005435235,0.0002409726,0.000005025294],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9850662,0.0001717458,0.005823671,0.0003407596,0.00003133058,0.00003058328,0.0003367478,0.00005831482,0.008140637],"genre_scores_gemma":[0.9967092,0.0001075121,0.001633022,0.00005561729,0.000006143202,0.00004231342,0.0002055748,0.00002111747,0.00121947],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02651069,"threshold_uncertainty_score":0.05271274,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007171999653840858,"score_gpt":0.2682430748328547,"score_spread":0.2610710751790138,"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."}}