{"id":"W4230741942","doi":"10.1007/s00214-015-1717-4","title":"Atoms and bonds in molecules: topology and properties","year":2015,"lang":"en","type":"article","venue":"Theoretical Chemistry Accounts","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":5,"is_retracted":false,"has_abstract":false,"ca_institutions":"Memorial University of Newfoundland","funders":"","keywords":"Diatomic molecule; Atom (system on chip); Topology (electrical circuits); Electron density; Atoms in molecules; Molecule; Dipole; Atomic physics; Radial distribution function; Electron; Chemistry; Open shell; Molecular physics; Physics; Computational chemistry; Molecular dynamics; Quantum mechanics; Computer science","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":[0.00009764965,0.0001419381,0.0001550403,0.00002055597,0.0000330652,0.00004227639,0.0001013172,0.0001644166,0.0003892855],"category_scores_gemma":[0.0001759793,0.0001266411,0.00002396247,0.00006137531,0.0008250956,0.0000609149,0.0001123634,0.0002384909,0.000003091593],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002614305,"about_ca_system_score_gemma":0.00002874005,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001592022,"about_ca_topic_score_gemma":0.000003014259,"domain_scores_codex":[0.9992344,0.00001169374,0.0001604605,0.0002595272,0.0001136246,0.0002202778],"domain_scores_gemma":[0.9995569,0.00003530661,0.00002790212,0.0001887184,0.0000413325,0.0001498363],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0002876199,0.0001316068,0.003968164,0.000242916,0.00004097119,0.00008730523,0.000584273,0.000003925179,0.9500605,0.04375308,0.0001813747,0.0006582811],"study_design_scores_gemma":[0.002807313,0.00006671858,0.0002833627,0.0002754504,0.00008683706,0.0008569335,0.004043505,0.001920194,0.8857022,0.09413691,0.008945332,0.0008752371],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9286627,0.0005026825,0.00003178974,0.0002570148,0.00001320687,0.00002781938,0.00001174621,0.00003637268,0.07045663],"genre_scores_gemma":[0.9994315,0.0000365437,0.00005794267,0.0001092939,0.00004442691,0.00001974849,0.00001010573,0.00001370699,0.0002767216],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.07076877,"threshold_uncertainty_score":0.5164273,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0118712205407075,"score_gpt":0.2400955489722301,"score_spread":0.2282243284315227,"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."}}