{"id":"W2292214012","doi":"10.1039/c6cp00878j","title":"Origin of the step structure of molecular exchange–correlation potentials","year":2016,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":37,"is_retracted":false,"has_abstract":true,"ca_institutions":"Western University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Correlation; Statistical physics; Energy exchange; Chemical physics; Electronic correlation; Electron; Physics; Chemistry; Mathematics; Quantum mechanics; Geometry","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":[0.0001867672,0.0001299576,0.000210005,0.0006289962,0.0003367582,0.0005785798,0.0006813347,0.0005218069,0.003325145],"category_scores_gemma":[0.001268325,0.0001833481,0.0001727693,0.0001990914,0.0006963016,0.0004915178,0.0006310663,0.0006295306,0.0004133082],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003382586,"about_ca_system_score_gemma":0.000333862,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002658331,"about_ca_topic_score_gemma":0.000206008,"domain_scores_codex":[0.9998879,0.00001475898,0.000003857266,0.00001509599,0.00005116316,0.00002721259],"domain_scores_gemma":[0.9995389,0.0001570758,0.00003906828,0.00009804733,0.0001005257,0.00006637094],"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":[0.0001966347,0.0001051621,0.001990772,0.0001299199,0.00002595196,0.0009346274,0.0001983602,0.02613281,0.07767555,0.8730775,0.001309821,0.01822291],"study_design_scores_gemma":[0.00005882919,0.000155832,0.004485528,0.00003620872,0.00001497159,0.0009961474,0.0001040936,0.4580144,0.04123449,0.4918787,0.002965595,0.00005517438],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8360656,0.0004657068,0.1133541,0.0004652276,0.00009122775,0.00008538979,0.0002590607,0.0008325228,0.04838123],"genre_scores_gemma":[0.9930927,0.00008951314,0.005317243,0.00002981008,0.000009430351,0.00001890833,0.00004061744,0.00002857412,0.001373125],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003325145,"threshold_uncertainty_score":0.01112366,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.006314819476082778,"score_gpt":0.234241133200412,"score_spread":0.2279263137243292,"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."}}