{"id":"W2150345533","doi":"10.1002/jcc.1056","title":"Chemistry with ADF","year":2001,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":10049,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Chemistry; Density functional theory; Time-dependent density functional theory; Scaling; Computational chemistry; Reactivity (psychology); Chemical shift; Coulomb; Solvent effects; Chemical bond; Hybrid functional; Quantum mechanics; Physical chemistry; Physics; Solvent; Organic 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0007250005,0.0007335728,0.0008088763,0.001113868,0.000892508,0.001739889,0.001931325,0.001129377,0.1064023],"category_scores_gemma":[0.00190973,0.0004343958,0.0009997379,0.001450748,0.0006004917,0.001648445,0.002001078,0.001293281,0.02936966],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006891678,"about_ca_system_score_gemma":0.001167039,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00169588,"about_ca_topic_score_gemma":0.001812569,"domain_scores_codex":[0.9996504,0.0000960916,0.00002173484,0.00005137167,0.0001415424,0.00003888225],"domain_scores_gemma":[0.9995302,0.0001251159,0.00002118839,0.0001848746,0.00009023518,0.00004843166],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00007396081,0.00007930901,0.0004681739,0.0008598399,0.0001060612,0.000210898,0.00008682178,0.04205821,0.001527802,0.4983294,0.1378235,0.318376],"study_design_scores_gemma":[0.00008241439,0.00002654855,0.0001301696,0.00009858604,0.00002004601,0.000211324,0.00002220888,0.1329687,0.002167203,0.1584194,0.7058191,0.00003434085],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.005494647,0.004188878,0.6604981,0.002947983,0.003280005,0.0003484786,0.007649455,0.01032113,0.3052714],"genre_scores_gemma":[0.132177,0.00514604,0.7382014,0.001403629,0.0006511637,0.00191898,0.0094057,0.004959276,0.1061369],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.1064023,"threshold_uncertainty_score":0.355951,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00553642451510236,"score_gpt":0.2353606206703918,"score_spread":0.2298241961552894,"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."}}