{"id":"W2095103537","doi":"10.1021/ct049918x","title":"Dynamics of the Staudinger Reaction","year":2005,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Molecular Junctions and Nanostructures","field":"Engineering","cited_by":26,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"","keywords":"Staudinger reaction; Chemistry; Azide; Transition state; Isomerization; Computational chemistry; Ab initio; Polarizable continuum model; Reaction coordinate; Density functional theory; Molecular dynamics; Polarizability; Stereochemistry; Organic chemistry; Molecule; Catalysis","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":[0.0004308254,0.0003410545,0.0007208126,0.000572951,0.0009878286,0.001387365,0.0007629999,0.0008503692,0.004543014],"category_scores_gemma":[0.001669977,0.0003734647,0.0004670254,0.0003251161,0.001334345,0.001961432,0.0009798178,0.001137029,0.0005029818],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001045487,"about_ca_system_score_gemma":0.0008098388,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00349817,"about_ca_topic_score_gemma":0.001163258,"domain_scores_codex":[0.999778,0.00003571753,0.00000749691,0.00004768629,0.00006715404,0.00006402624],"domain_scores_gemma":[0.9996419,0.0001632179,0.00004611638,0.00004438096,0.00004209305,0.0000623505],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0004189905,0.0001346427,0.003095537,0.0001378743,0.00007440151,0.0007325058,0.001006016,0.3987368,0.08433615,0.4873423,0.001650439,0.02233425],"study_design_scores_gemma":[0.00004297213,0.00007987813,0.0008652767,0.000009625282,0.00001254003,0.0001212555,0.00006687389,0.9443585,0.01253121,0.03940832,0.002457564,0.00004606294],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8956956,0.0008415448,0.0803674,0.000477781,0.00009353565,0.0000921153,0.0002259615,0.0003340536,0.02187208],"genre_scores_gemma":[0.9839185,0.0003570924,0.01104198,0.0000589517,0.0000127434,0.00006043401,0.0001683884,0.00007083155,0.004311102],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004543014,"threshold_uncertainty_score":0.01519787,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003588614956035748,"score_gpt":0.2061472239996563,"score_spread":0.2025586090436205,"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."}}