{"id":"W2781023286","doi":"10.1021/acs.jctc.7b00940","title":"Thermodynamic Justification for the Parabolic Model for Reactivity Indicators with Respect to Electron Number and a Rigorous Definition for the Electrophilicity: The Essential Role Played by the Electronic Entropy","year":2017,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":36,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Natural Sciences and Engineering Research Council of Canada; Consejo Nacional de Ciencia y Tecnología; Canada Research Chairs","keywords":"Helmholtz free energy; Electron; Physics; Free electron model; Quantum mechanics; Statistical physics","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002274662,0.0007551929,0.0007446251,0.001296214,0.0006226247,0.001195796,0.001776414,0.001115029,0.00286905],"category_scores_gemma":[0.005557385,0.0003518905,0.001118943,0.0007624341,0.002827552,0.003698088,0.00173215,0.001927731,0.0004867022],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001104419,"about_ca_system_score_gemma":0.0009476335,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006480986,"about_ca_topic_score_gemma":0.0003849193,"domain_scores_codex":[0.999294,0.0002061453,0.00003217751,0.0001448779,0.0002193413,0.0001033939],"domain_scores_gemma":[0.99862,0.0005825501,0.0002091396,0.0002937114,0.0001967664,0.00009772598],"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":[0.00001630692,0.00001717201,0.0004660474,0.00003435622,0.000006903573,0.0000759492,0.00007739274,0.02879171,0.003863606,0.9635442,0.0002978745,0.002808609],"study_design_scores_gemma":[0.000005063267,0.00005505848,0.0004056891,0.00001782492,0.000007229046,0.0001497208,0.00003062932,0.3399732,0.002573435,0.6553171,0.001436736,0.00002830453],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.07695451,0.0004676839,0.9090806,0.001362466,0.0001281727,0.0000491706,0.0002207184,0.0001463508,0.01159038],"genre_scores_gemma":[0.8980605,0.0005442828,0.09217201,0.0004254252,0.0002533819,0.0002326809,0.0002105825,0.0001821538,0.007918963],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.00286905,"threshold_uncertainty_score":0.01202971,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008299268693917151,"score_gpt":0.2762327453024995,"score_spread":0.2679334766085824,"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."}}