{"id":"W2333678836","doi":"10.1021/ar200192t","title":"The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory","year":2012,"lang":"en","type":"article","venue":"Accounts of Chemical Research","topic":"Various Chemistry Research Topics","field":"Chemistry","cited_by":202,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"Density functional theory; Pericyclic reaction; Fukui function; Computational chemistry; Context (archaeology); Chemistry; Electronegativity; Time-dependent density functional theory; Atomic orbital; Statistical physics; Theoretical physics; Quantum mechanics; Physics; Electron; Electrophile","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002736137,0.0009543539,0.001313091,0.001334181,0.001292721,0.002768777,0.003377229,0.003389253,0.006975356],"category_scores_gemma":[0.004643754,0.000506459,0.001120665,0.001411195,0.009938136,0.004622839,0.002820802,0.006383322,0.001992888],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001524377,"about_ca_system_score_gemma":0.001976099,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004009109,"about_ca_topic_score_gemma":0.002295961,"domain_scores_codex":[0.9983488,0.0005894373,0.00006956741,0.0002578506,0.0005976489,0.0001365788],"domain_scores_gemma":[0.9985071,0.0007904065,0.00008248408,0.0003313209,0.0001965679,0.00009210386],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.000002599805,0.00000299719,0.00001864303,0.00001665478,0.000002322437,0.00002086154,0.00002574173,0.001270204,0.00004793831,0.9963647,0.0008339005,0.001393414],"study_design_scores_gemma":[0.000006318408,0.000005218012,0.00002513755,0.00002058256,0.00000145661,0.00002497147,0.000008146661,0.005890261,0.00004891265,0.9875007,0.006461449,0.000006875949],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.01512822,0.01348891,0.7282504,0.02017082,0.003665586,0.0002143774,0.001034486,0.0002740737,0.2177731],"genre_scores_gemma":[0.5907942,0.01913977,0.323543,0.008079851,0.003068887,0.001658826,0.0006836727,0.0005649978,0.05246666],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.006975356,"threshold_uncertainty_score":0.02333486,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05047228359014432,"score_gpt":0.3412764631751002,"score_spread":0.2908041795849559,"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."}}