{"id":"W4403865153","doi":"10.1039/d4sc04181j","title":"Temperature and external fields in conceptual density functional theory","year":2024,"lang":"en","type":"review","venue":"Chemical Science","topic":"Chemical Thermodynamics and Molecular Structure","field":"Chemistry","cited_by":16,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University; Queen's University","funders":"Alliance de recherche numérique du Canada; Natural Sciences and Engineering Research Council of Canada; Vlaamse regering; Vrije Universiteit Brussel; Fonds Wetenschappelijk Onderzoek; Canada Research Chairs","keywords":"Density functional theory; Epistemology; Computer science; Theoretical physics; Psychology; Statistical physics; Cognitive science; Physics; Philosophy; Quantum mechanics","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":[0.000186062,0.0003074193,0.0005482026,0.00005544348,0.00005267462,0.0001136499,0.0004333325,0.0005184027,0.0002467294],"category_scores_gemma":[0.0001598938,0.0002192202,0.0001802064,0.000351067,0.0009914064,0.00004666482,0.0004379125,0.001187178,0.00001008699],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001808258,"about_ca_system_score_gemma":0.000249027,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000002913439,"about_ca_topic_score_gemma":0.000001009052,"domain_scores_codex":[0.9983292,0.00001130354,0.0002627098,0.0007435085,0.0003326628,0.0003206299],"domain_scores_gemma":[0.9993646,0.0000945307,0.00005978272,0.0002749627,0.00003101356,0.0001750814],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00001738438,0.00003664047,0.000003555414,0.006400667,0.00004370543,0.0001693169,0.0001175778,2.605922e-7,0.3669993,0.02103189,0.0002059762,0.6049737],"study_design_scores_gemma":[0.001184197,0.00003213697,0.00001458264,0.04638444,0.001488741,0.002810103,0.0001730303,0.0003347485,0.1152775,0.1116802,0.7161984,0.00442191],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.02420542,0.9731262,0.00001709268,0.00001235723,0.0001655716,0.0000668141,0.00002870974,0.00003545646,0.002342352],"genre_scores_gemma":[0.04842215,0.9502223,0.000120508,0.00009612121,0.0003995546,0.0000253141,0.00004935292,0.00003625713,0.0006284995],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.7159925,"threshold_uncertainty_score":0.8939541,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01604425664722595,"score_gpt":0.2797584663334932,"score_spread":0.2637142096862672,"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."}}