{"id":"W3043028667","doi":"10.1021/om034349h","title":"A Combined Density Functional Theory and Molecular Mechanics (QM/MM) Study of Single-Site Ethylene Polymerization Catalyzed by [(C<sub>6</sub>H<sub>5</sub>NCH)C<sub>4</sub>H<sub>3</sub>N]<sub>2</sub>-RM<sup>+</sup> {M = Ti, Zr} in the Presence of the Counterion CH<sub>3</sub>B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub><sup>-</sup>","year":2004,"lang":"en","type":"article","venue":"Organometallics","topic":"Organometallic Complex Synthesis and Catalysis","field":"Chemistry","cited_by":33,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Ethylene; Density functional theory; Counterion; Dihedral angle; Crystallography; Imine; Polymerization; Insertion reaction; Migratory insertion; Catalysis; Monomer; Zirconium; Bond length; Computational chemistry; Ion; Molecule; Crystal structure; Hydrogen bond; Organic chemistry; Polymer","routes":{"ca_aff":true,"ca_fund":true,"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":[0.0007134934,0.0008619994,0.001561839,0.0004596248,0.001172795,0.0007474269,0.001800388,0.002174111,0.004388834],"category_scores_gemma":[0.0009310937,0.0004983117,0.0009976332,0.0007034346,0.0009948342,0.0005708568,0.0004801659,0.001532678,0.0003951446],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001500175,"about_ca_system_score_gemma":0.001444173,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01300054,"about_ca_topic_score_gemma":0.01049335,"domain_scores_codex":[0.9997193,0.00009100003,0.00000669399,0.00002624995,0.00008349652,0.00007325115],"domain_scores_gemma":[0.9992375,0.0004204628,0.00007337846,0.00006190877,0.0001350543,0.00007169088],"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":[0.0003595966,0.0002735682,0.001693268,0.0004824768,0.0001361269,0.0005467659,0.0001194995,0.9701645,0.007755951,0.01190665,0.002302048,0.004259519],"study_design_scores_gemma":[0.00007283049,0.000100235,0.0007641289,0.00001166182,0.00001688645,0.0000246473,0.00004464024,0.9965228,0.00117364,0.0008466823,0.0004077373,0.0000140855],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9584936,0.00106311,0.01665247,0.001249371,0.0001527916,0.0001388867,0.001291738,0.0003336177,0.02062435],"genre_scores_gemma":[0.9855739,0.0003831819,0.009862616,0.000311479,0.00006496265,0.0002791682,0.0007291894,0.00007495462,0.002720414],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01300054,"threshold_uncertainty_score":0.02584976,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00863019166602162,"score_gpt":0.1912694606801667,"score_spread":0.1826392690141451,"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."}}