{"id":"W2001834203","doi":"10.1016/j.crci.2004.10.036","title":"The influence of the counterion B(C6F5)3CH3– and solvent effects on the propagation and termination steps of ethylene polymerization catalyzed by Cp2ZrR+ (R = Me,Pr). A density functional study","year":2005,"lang":"en","type":"article","venue":"Comptes Rendus Chimie","topic":"Organometallic Complex Synthesis and Catalysis","field":"Chemistry","cited_by":21,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs","keywords":"Chemistry; Counterion; Ethylene; Polymerization; Catalysis; Exothermic reaction; Polymer chemistry; Chain propagation; Lewis acids and bases; Chain termination; Density functional theory; Monomer; Transition state; Computational chemistry; Ion; Organic chemistry; Radical polymerization; 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":[0.0001501168,0.0002429605,0.0001871148,0.00009983783,0.0001251415,0.0002083997,0.0002430574,0.0001911096,0.002128392],"category_scores_gemma":[0.0003201127,0.0001075753,0.0001518909,0.0000977032,0.0001803309,0.0002090957,0.0001188379,0.000340832,0.0002112687],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001085964,"about_ca_system_score_gemma":0.0001209341,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00119143,"about_ca_topic_score_gemma":0.001332085,"domain_scores_codex":[0.9999297,0.00001238179,0.000003565489,0.00001107486,0.00001803816,0.00002532189],"domain_scores_gemma":[0.9998575,0.00008860746,0.00002218908,0.000005830645,0.00001330957,0.00001250612],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001205445,0.0001248319,0.0004771641,0.0003732375,0.00002942417,0.0001970507,0.0001203807,0.003797794,0.9850709,0.0009144297,0.0002937988,0.00739556],"study_design_scores_gemma":[0.00005492049,0.0009217964,0.002710692,0.00002712952,0.00003568234,0.00006993215,0.00006813469,0.01796542,0.9768189,0.0001210522,0.00117886,0.00002760083],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9977995,0.0007545858,0.0002885796,0.00002963513,0.00001973312,0.000004689249,0.00006383467,0.00001971736,0.00101972],"genre_scores_gemma":[0.9988412,0.0004563258,0.0002577174,0.00001227116,0.00000574126,0.000003968917,0.00006031206,0.000007032628,0.0003554698],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002128392,"threshold_uncertainty_score":0.007120192,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006876652883424328,"score_gpt":0.2004748074372681,"score_spread":0.1935981545538438,"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."}}