{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":["metaepi_narrow"],"category_scores_codex":[0.002208442,0.001747126,0.00206156,0.0005507403,0.0009019487,0.0004126765,0.001977256,0.0008445074,0.00008637868],"category_scores_gemma":[0.000658236,0.001576769,0.001018007,0.002489679,0.0007957657,0.0005493186,0.001287938,0.001189588,0.00004180068],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005699423,"about_ca_system_score_gemma":0.0004910898,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002348748,"about_ca_topic_score_gemma":0.0001567656,"domain_scores_codex":[0.9889411,0.001696093,0.002515407,0.002453281,0.002831413,0.001562692],"domain_scores_gemma":[0.993386,0.0006856259,0.001416499,0.003345026,0.0006892579,0.0004776013],"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":[0.001001648,0.003432219,0.0006171968,0.0004422506,0.001305916,0.0001952522,0.006513789,0.007714906,0.9752983,0.0008580923,0.00006481414,0.002555561],"study_design_scores_gemma":[0.004737098,0.0005336263,0.0007966,0.0004395193,0.001456921,0.000210321,0.003163804,0.005599688,0.9804918,0.001047948,0.00005987747,0.001462783],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9899304,0.001749676,0.004931313,0.0004841598,0.0001296627,0.001890711,0.0005717041,0.0002064909,0.0001059047],"genre_scores_gemma":[0.9972302,0.0004046099,0.00004008288,0.0004818697,0.0001438043,0.0003458519,0.0009891456,0.0003513282,0.00001308066],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.007299849,"threshold_uncertainty_score":0.9995275,"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."}}