{"id":"W2207733494","doi":"10.1063/1.4938422","title":"Local and linear chemical reactivity response functions at finite temperature in density functional theory","year":2015,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":70,"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","keywords":"Fukui function; Density functional theory; Grand potential; Grand canonical ensemble; Orbital-free density functional theory; Electron density; Electron; Thermodynamic potential; Physics; Electron localization function; Function (biology); Zero temperature; Mathematics; Quantum mechanics; Time-dependent density functional theory; Chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0005947728,0.0002136968,0.0003564071,0.00002232442,0.00007659891,0.00001134214,0.0001591481,0.00006926695,0.0000108042],"category_scores_gemma":[0.0001660085,0.0001497494,0.0001275124,0.0002122376,0.0004430514,0.0002156342,0.0002353305,0.0008848272,0.00001162673],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001783023,"about_ca_system_score_gemma":0.00009726691,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000005465608,"about_ca_topic_score_gemma":2.535675e-7,"domain_scores_codex":[0.9987608,0.0001639894,0.0003279903,0.0001633341,0.0003411185,0.0002427336],"domain_scores_gemma":[0.9977782,0.001340077,0.0002364286,0.0002111563,0.0002607992,0.0001733792],"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":[0.005804345,0.0003672672,0.001385466,0.000007834455,0.0001264776,0.000003919205,0.0006095886,0.002057945,0.9846786,0.001416917,0.002011395,0.001530263],"study_design_scores_gemma":[0.001553562,0.00006351011,0.0003959759,0.0000412916,0.0001058214,0.00002144538,0.0005928364,0.0002509368,0.7573013,0.2390205,0.0004117872,0.0002410989],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9862942,0.00009373575,0.0126171,0.000390112,0.00009285737,0.00006606378,0.00001660876,0.00000999851,0.0004193962],"genre_scores_gemma":[0.9988828,0.000002859048,0.0001776689,0.0000965272,0.0006929225,0.000002935534,0.00001005303,0.00002037548,0.0001139153],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2376036,"threshold_uncertainty_score":0.6106602,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01689726219697149,"score_gpt":0.2434823684577707,"score_spread":0.2265851062607992,"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."}}