{"id":"W2020307158","doi":"10.1021/ct600164j","title":"Conceptual Density-Functional Theory for General Chemical Reactions, Including Those That Are Neither Charge- nor Frontier-Orbital-Controlled. 1. Theory and Derivation of a General-Purpose Reactivity Indicator","year":2007,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Chemical Reaction Mechanisms","field":"Chemistry","cited_by":157,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"Fukui function; Electrophile; Nucleophile; Chemistry; Reactivity (psychology); Computational chemistry; Charge (physics); Density functional theory; Electrostatics; Chemical physics; Physics; Quantum mechanics; Physical chemistry; Organic chemistry","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":[0.001725596,0.001153297,0.001104074,0.001672435,0.00110719,0.001841874,0.002475359,0.002187358,0.007130453],"category_scores_gemma":[0.001970714,0.0004439544,0.001355189,0.001889976,0.002148662,0.002797697,0.001498633,0.002438267,0.001594809],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.002231497,"about_ca_system_score_gemma":0.001511433,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002855994,"about_ca_topic_score_gemma":0.002606427,"domain_scores_codex":[0.999361,0.0002869319,0.00002818423,0.00006424513,0.0001997278,0.00005984884],"domain_scores_gemma":[0.9994777,0.0002490981,0.00004147821,0.00009817904,0.0001047801,0.0000289206],"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":[0.000001451942,0.000005031786,0.00002826122,0.00004257334,0.000004742603,0.00001773602,0.00001814136,0.006691502,0.0000907465,0.9904748,0.001073646,0.001551372],"study_design_scores_gemma":[0.000004421121,0.000008824841,0.00005402139,0.00003137561,0.000003916481,0.00003588887,0.00001754778,0.08243986,0.00006894617,0.9107513,0.006573522,0.00001041369],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.00856146,0.005923347,0.9117367,0.003509855,0.0005412379,0.0001354951,0.0008532764,0.0001965531,0.06854209],"genre_scores_gemma":[0.4333017,0.01570885,0.4960879,0.00366063,0.001605064,0.002700339,0.0022602,0.0005190162,0.0441563],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.007130453,"threshold_uncertainty_score":0.02385372,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02714349952087603,"score_gpt":0.2833837097064609,"score_spread":0.2562402101855848,"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."}}