{"id":"W2056873873","doi":"10.1002/jcc.10208","title":"Application of the quantum theory of atoms in molecules to selected physico‐chemical and biophysical problems: Focus on correlation with experiment","year":2003,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":22,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Delocalized electron; Atoms in molecules; Molecule; Chemistry; Density functional theory; Computational chemistry; Quantum; Physics; Quantum mechanics; 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":[0.002376602,0.0009421589,0.001787225,0.001268214,0.0008566607,0.001883448,0.001492891,0.001628244,0.002099834],"category_scores_gemma":[0.006723779,0.0005675729,0.001287802,0.001665931,0.004926743,0.003087945,0.002319715,0.003045389,0.0004451558],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001388075,"about_ca_system_score_gemma":0.001193171,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001395429,"about_ca_topic_score_gemma":0.0008475088,"domain_scores_codex":[0.9990433,0.0005002237,0.00003067423,0.0001050749,0.0002506674,0.000069913],"domain_scores_gemma":[0.9952599,0.003768766,0.0001629112,0.0006089691,0.0001350539,0.00006445716],"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":[0.00003027587,0.00005128246,0.0009802995,0.0004546995,0.00008818613,0.0001081682,0.0001207578,0.1330443,0.002579035,0.8300272,0.001236022,0.0312799],"study_design_scores_gemma":[0.00001168177,0.00007630594,0.0005271279,0.0000689322,0.00002061932,0.00008214265,0.00004816269,0.3309074,0.00175339,0.655861,0.01059005,0.00005316264],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.03987922,0.04178539,0.8805884,0.006761382,0.001082736,0.0001289632,0.0001696229,0.000418247,0.02918603],"genre_scores_gemma":[0.6521932,0.08406849,0.2519973,0.001510444,0.002139248,0.0006462195,0.0003352962,0.0002802787,0.006829498],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.002376602,"threshold_uncertainty_score":0.01256883,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004533306118156913,"score_gpt":0.224967271163378,"score_spread":0.2204339650452211,"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."}}