{"id":"W7132940009","doi":"","title":"Investigating chemical reactions using computer simulations","year":2002,"lang":"","type":"dissertation","venue":"TSpace","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Ministère de l’Éducation, Gouvernement de l’Ontario","keywords":"Ab initio; Molecular dynamics; Electronic structure; Monte Carlo method; Quantum; Ab initio quantum chemistry methods; Transition state theory; Chemical reaction; Molecular mechanics","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005191522,0.0006126919,0.000744363,0.0006145416,0.000687508,0.0009533196,0.0009936851,0.001287798,0.004636196],"category_scores_gemma":[0.001800437,0.0003032774,0.0005724999,0.0006695387,0.0007297317,0.0008754631,0.0006640551,0.0008051179,0.000476771],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000964504,"about_ca_system_score_gemma":0.001025475,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007741671,"about_ca_topic_score_gemma":0.00365861,"domain_scores_codex":[0.9997628,0.00008434243,0.00001101296,0.00003297939,0.00008362456,0.00002526914],"domain_scores_gemma":[0.9990797,0.0006709668,0.0000426476,0.00008279612,0.00009581014,0.00002815825],"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":[0.00001865303,0.00003030364,0.0002801115,0.00005466972,0.00001681182,0.00002425605,0.00003233798,0.972277,0.001345753,0.02157559,0.0003517901,0.003992712],"study_design_scores_gemma":[0.000008547474,0.000005818091,0.00005205497,0.000003844486,0.000002805538,0.000003804337,0.000005621985,0.993401,0.0004092096,0.004928654,0.001175276,0.00000334782],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.2793465,0.001629253,0.6227371,0.0012976,0.000263273,0.0005211637,0.00125899,0.001748081,0.09119802],"genre_scores_gemma":[0.7267031,0.001923283,0.257673,0.0002366593,0.000103061,0.001241157,0.001231927,0.0002970222,0.01059066],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.007741671,"threshold_uncertainty_score":0.01550961,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05971688919658021,"score_gpt":0.3570516321202698,"score_spread":0.2973347429236896,"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."}}