{"id":"W2549826563","doi":"10.1002/jcc.24520","title":"Relativistic (SR‐ZORA) quantum theory of atoms in molecules properties","year":2016,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":23,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"RIKEN; National Science Foundation","keywords":"Atoms in molecules; Relativistic quantum chemistry; Theory of relativity; Molecule; Scalar (mathematics); Density functional theory; Physics; Electron density; Electron; Atomic physics; Quantum mechanics; Chemistry; Mathematics","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":[0.00009122363,0.00009454571,0.0002154482,0.00002087332,0.00001975121,0.000003930355,0.0001145022,0.00001874716,0.00003528677],"category_scores_gemma":[0.00004652434,0.00006220462,0.0000890473,0.0000695454,0.0001347232,0.00009856473,0.00003682714,0.0001193483,0.000002093841],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003570388,"about_ca_system_score_gemma":0.00007456994,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":3.604376e-7,"about_ca_topic_score_gemma":9.270659e-9,"domain_scores_codex":[0.9992112,0.00001841305,0.0003836241,0.00007743978,0.0002099426,0.00009937549],"domain_scores_gemma":[0.9990322,0.0002832193,0.0003712222,0.0000580408,0.0002200608,0.00003522789],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0005274856,0.001026855,0.02839111,0.0002736979,0.0006381543,0.00001733552,0.000705862,0.08233856,0.8044702,0.06447384,0.0004798036,0.01665711],"study_design_scores_gemma":[0.0004910979,0.00001750568,0.001038352,0.0002174466,0.00001227555,0.000002571641,0.0001167591,0.0000594282,0.1455235,0.8524179,0.00002611581,0.0000770304],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9617948,0.000171926,0.03584545,0.0001314641,0.00002407177,0.00002420173,0.00001044174,0.000003158348,0.001994516],"genre_scores_gemma":[0.998836,0.00000203642,0.0008341374,0.000006029937,0.0001288424,0.000001523593,0.000001765009,0.000009322946,0.0001803759],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.7879441,"threshold_uncertainty_score":0.2536631,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01227567618732342,"score_gpt":0.2384124036921716,"score_spread":0.2261367275048481,"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."}}