{"id":"W1992824175","doi":"10.1002/masy.200450925","title":"A combined density functional theory and molecular mechanics (QM/MM) study of single site ethylene polymerization catalyzed by [Cp{NC(<sup>t</sup>Bu)<sub>2</sub>}TiR<sup>+</sup>] in the presence of the counterion, CH<sub>3</sub>B(C<sub>6</sub>F<sub>5</sub>)<sup>3−</sup>","year":2004,"lang":"en","type":"article","venue":"Macromolecular Symposia","topic":"Organometallic Complex Synthesis and Catalysis","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Counterion; QM/MM; Ethylene; Chain propagation; Cyclohexane; Monomer; Solvent; Chemistry; Density functional theory; Catalysis; Chain termination; Polymer chemistry; Insertion reaction; Polymerization; Endothermic process; Solvent effects; Migratory insertion; Computational chemistry; Physical chemistry; Ion; Organic chemistry; Polymer; Radical polymerization","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":[0.0006678209,0.0006387664,0.001095016,0.0003806375,0.0008483426,0.0006084046,0.001312757,0.001329122,0.00431824],"category_scores_gemma":[0.0005924919,0.0003995998,0.0008560243,0.0004686165,0.0006451003,0.0004177291,0.0003661741,0.001152454,0.0003439683],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000953073,"about_ca_system_score_gemma":0.001022036,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00802981,"about_ca_topic_score_gemma":0.006294252,"domain_scores_codex":[0.9998079,0.00005842899,0.000005485706,0.00001867757,0.00005729128,0.00005225343],"domain_scores_gemma":[0.9995509,0.0002545373,0.00003806482,0.00003067474,0.00008116469,0.0000446866],"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":[0.0006466776,0.0005285927,0.003024249,0.000692327,0.0001841385,0.001154678,0.0002385751,0.938273,0.03725401,0.00955682,0.001929003,0.00651789],"study_design_scores_gemma":[0.00009997781,0.0002611135,0.001362287,0.00001863823,0.00002670013,0.00003647338,0.00006147659,0.9936057,0.003622053,0.0005398671,0.0003429719,0.00002275114],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9843656,0.0004769083,0.006666037,0.0005149223,0.00005847504,0.00006074153,0.0004815529,0.0001420144,0.007233817],"genre_scores_gemma":[0.9946154,0.0002712327,0.003168484,0.00009471316,0.00002381069,0.0001225184,0.0003191273,0.00003440516,0.001350206],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00802981,"threshold_uncertainty_score":0.01596618,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005352585356448089,"score_gpt":0.1854850254019358,"score_spread":0.1801324400454877,"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."}}