{"id":"W1982214401","doi":"10.1021/ja802219a","title":"A Path Sampling Study of Ru-Hydride-Catalyzed H<sub>2</sub> Hydrogenation of Ethylene","year":2008,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":25,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"","keywords":"Chemistry; Ethylene; Hydride; Catalysis; Ab initio; Kinetic energy; Computational chemistry; Photochemistry; Hydrogen; Physical chemistry; Organic chemistry; Physics; Quantum mechanics","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":[0.0001726995,0.0003226358,0.000385513,0.0002036389,0.0004743175,0.0002758298,0.000568979,0.0005970895,0.002243184],"category_scores_gemma":[0.0006563059,0.0002700177,0.000306166,0.0002532186,0.0003897208,0.0004405519,0.0002028181,0.0004718843,0.00008189956],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009080954,"about_ca_system_score_gemma":0.0006314976,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01161271,"about_ca_topic_score_gemma":0.006937068,"domain_scores_codex":[0.9999577,0.00001053535,0.00000107722,0.000006705651,0.00001005347,0.00001396433],"domain_scores_gemma":[0.9997253,0.0001608524,0.0000225999,0.00001848544,0.00003711312,0.00003570726],"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":[0.0004503189,0.0003081449,0.007354684,0.0001078822,0.00009929301,0.0006398016,0.0002406966,0.9548126,0.02311042,0.007039587,0.0007749729,0.005061735],"study_design_scores_gemma":[0.00006805005,0.0001279103,0.00188981,0.000003685562,0.000008809171,0.00003003188,0.00003902701,0.9937749,0.003245095,0.0005748058,0.0002285524,0.000009338084],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9964557,0.00006346614,0.001645611,0.00007826156,0.0000069649,0.00001741796,0.0001480908,0.00004697098,0.001537453],"genre_scores_gemma":[0.998264,0.00004039679,0.001237156,0.00001658395,0.000002250349,0.00001913965,0.000118427,0.000013592,0.0002884831],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01161271,"threshold_uncertainty_score":0.02309024,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01599966445899051,"score_gpt":0.2594575953596109,"score_spread":0.2434579309006204,"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."}}