{"id":"W2326358969","doi":"10.1021/ja107144c","title":"Mechanistic and Computational Study of a Palladacycle-Catalyzed Decomposition of a Series of Neutral Phosphorothioate Triesters in Methanol","year":2010,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":26,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"","keywords":"Chemistry; Methanol; Catalysis; Decomposition; Series (stratigraphy); Computational chemistry; Combinatorial chemistry; Organic chemistry","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":[0.0002900356,0.0008031038,0.001047125,0.000501851,0.0006215249,0.0009131038,0.001053721,0.001122023,0.004234606],"category_scores_gemma":[0.0004904608,0.0003745524,0.0008028942,0.0003412796,0.0004513425,0.0007520231,0.00041873,0.0007995653,0.0003884553],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007664469,"about_ca_system_score_gemma":0.00105211,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005249759,"about_ca_topic_score_gemma":0.005991636,"domain_scores_codex":[0.9999093,0.00001252531,0.000003484089,0.00001680547,0.0000216463,0.0000361751],"domain_scores_gemma":[0.9998009,0.0001167531,0.00002072456,0.00001290269,0.00002759337,0.00002105839],"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":[0.0006920911,0.0005460739,0.006066658,0.001310226,0.000246584,0.001504618,0.0001672704,0.9395424,0.02550418,0.01524156,0.002146265,0.007032089],"study_design_scores_gemma":[0.0001462359,0.0005040345,0.001865871,0.00003577805,0.00009530065,0.0001085966,0.0001341028,0.9860022,0.007693187,0.001827584,0.001562733,0.00002431468],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9769414,0.0008221815,0.003272108,0.0002864123,0.000049621,0.00006716846,0.001444805,0.0001554836,0.01696087],"genre_scores_gemma":[0.9940929,0.0005177917,0.002516175,0.00007321387,0.00001190417,0.0001023119,0.0009528998,0.0000371968,0.001695714],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005249759,"threshold_uncertainty_score":0.01416618,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008833583736586978,"score_gpt":0.2658915388428438,"score_spread":0.2570579551062568,"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."}}