{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow","sts","scholarly_communication","open_science","research_integrity"],"consensus_categories":["metaepi_narrow","sts","research_integrity"],"category_scores_codex":[0.008435098,0.008225292,0.008871562,0.003709835,0.003909275,0.002212256,0.007287215,0.00465881,0.0002650283],"category_scores_gemma":[0.004084356,0.008208379,0.004477831,0.01261476,0.003774594,0.00383708,0.0052176,0.006508086,0.0007316286],"about_ca_system_candidate":true,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.003930447,"about_ca_system_score_gemma":0.003096756,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002643023,"about_ca_topic_score_gemma":0.001625408,"domain_scores_codex":[0.9585387,0.004950082,0.009982796,0.009570962,0.009780525,0.007176992],"domain_scores_gemma":[0.9714574,0.003992831,0.007566927,0.01052344,0.003459719,0.00299975],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.003764105,0.01037018,0.001270284,0.002005901,0.00525915,0.0005041959,0.007068668,0.004074866,0.9379443,0.0009162195,0.0005738759,0.02624829],"study_design_scores_gemma":[0.01292132,0.001774946,0.004178949,0.001584057,0.006296509,0.0007201789,0.005820983,0.004375362,0.9518193,0.002663627,0.0003072089,0.007537583],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9744773,0.004102976,0.005952223,0.001246805,0.001582944,0.007215891,0.003664899,0.00147163,0.0002853702],"genre_scores_gemma":[0.9795498,0.007202889,0.0001405178,0.001533294,0.001474659,0.001640656,0.006073463,0.002350213,0.00003451065],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0187107,"threshold_uncertainty_score":0.9998933,"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."}}