{"id":"W4231967584","doi":"10.1002/chin.200428293","title":"Density‐Functional Theory","year":2004,"lang":"en","type":"article","venue":"ChemInform","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"","keywords":"Chemistry; Density functional theory; Computational 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00002149018,0.00009135241,0.00008684007,0.000008858025,0.00007583418,0.000008173417,0.00006224591,0.00001487138,0.0002416137],"category_scores_gemma":[0.000005093831,0.00008204044,0.00006294603,0.00005829483,0.00006552615,0.0001134058,0.00006024674,0.00009110237,0.000187978],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003983081,"about_ca_system_score_gemma":0.00002261739,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00000415962,"about_ca_topic_score_gemma":1.145809e-7,"domain_scores_codex":[0.9995769,6.884904e-8,0.00008734428,0.00009776454,0.00008623012,0.0001517394],"domain_scores_gemma":[0.9997361,0.00002739251,0.00003507001,0.0001187717,0.00003967658,0.0000429941],"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":[0.00002685091,0.0001035369,0.0006198463,0.00001129052,0.0001194999,7.62914e-7,0.0004383937,0.000106366,0.009056559,0.867499,0.004322533,0.1176954],"study_design_scores_gemma":[0.0002484601,0.000003130595,0.0001432824,0.000004645448,0.000006409384,2.896002e-7,0.000160911,2.089851e-7,0.4040864,0.5929165,0.002347069,0.00008264073],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"other","genre_gemma":"empirical","genre_scores_codex":[0.03473028,0.00001677982,0.003364276,0.00007029559,0.00008284172,0.00004915594,0.000005439398,0.00004865564,0.9616323],"genre_scores_gemma":[0.9948435,4.457826e-7,0.0002203357,0.00009177324,0.0003394471,0.00001286508,0.0000305307,0.000008218983,0.00445291],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.9601132,"threshold_uncertainty_score":0.3345512,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008108325909924172,"score_gpt":0.2177169212994495,"score_spread":0.2096085953895254,"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."}}