{"id":"W2577686674","doi":"10.1139/cjc-2016-0507","title":"Computational investigations on structural and electronic properties of CuI nanoparticles immobilized on modified poly(styrene-<i>co</i>-maleic anhydride), leading to an unexpected but efficient catalyzed synthesis of 1,4-dihydropyridine via Hantzsch pyridine synthesis","year":2017,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Multicomponent Synthesis of Heterocycles","field":"Chemistry","cited_by":24,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Alzahra University; Iran National Science Foundation","keywords":"Chemistry; Maleic anhydride; Pyridine; Density functional theory; Catalysis; Styrene; Molecule; Ligand (biochemistry); Solvent; Computational chemistry; Combinatorial chemistry; Polymer chemistry; Organic chemistry; Copolymer","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001186258,0.0003396792,0.000441918,0.00033569,0.0003133313,0.0003246261,0.0005961118,0.0005556457,0.002308472],"category_scores_gemma":[0.0003263801,0.0001878311,0.0004364047,0.0002871414,0.0002071259,0.0002635783,0.00016818,0.0002198695,0.0001650123],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006416515,"about_ca_system_score_gemma":0.0004944298,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01171918,"about_ca_topic_score_gemma":0.01115983,"domain_scores_codex":[0.999957,0.000005655526,0.000001345672,0.000008469337,0.00001131048,0.0000162135],"domain_scores_gemma":[0.999889,0.00006089059,0.00001177929,0.000008246205,0.00002035738,0.000009665507],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001408914,0.0001036062,0.003862982,0.0002799259,0.00008324357,0.0003825908,0.00004215394,0.9554871,0.02823705,0.004345952,0.0008946954,0.006139875],"study_design_scores_gemma":[0.00001117958,0.00004018272,0.0009630285,0.00000274614,0.00001331005,0.0000177533,0.00002241286,0.9950635,0.003340975,0.0002818449,0.0002386994,0.000004483765],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9864356,0.0003271883,0.005459587,0.0001287801,0.00001888217,0.0000142126,0.0004768057,0.0001024671,0.007036326],"genre_scores_gemma":[0.9959666,0.0001302498,0.002805935,0.0000226481,0.000005814982,0.0000184762,0.0003249933,0.00001733211,0.000708112],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01171918,"threshold_uncertainty_score":0.0233019,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02148077259399115,"score_gpt":0.2461854177292067,"score_spread":0.2247046451352156,"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."}}