{"id":"W2041478469","doi":"10.1063/1.2173990","title":"Dipole and quadrupole moments of molecules in crystals: A novel approach based on integration over Hirshfeld surfaces","year":2006,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":15,"is_retracted":false,"has_abstract":true,"ca_institutions":"Memorial University of Newfoundland","funders":"Australian Research Council","keywords":"Dipole; Quadrupole; Bond dipole moment; Chemistry; Intermolecular force; Molecular physics; Atomic physics; Crystal (programming language); Molecule; Atoms in molecules; Magnetic dipole; Physics","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":[0.0007447628,0.0006808255,0.0007854732,0.001171577,0.0006546215,0.001172544,0.00149058,0.0008074924,0.001950276],"category_scores_gemma":[0.001909344,0.0003982114,0.0007937276,0.00119904,0.00096368,0.00159493,0.0008314605,0.0010064,0.0009153167],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001000378,"about_ca_system_score_gemma":0.001245003,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002977601,"about_ca_topic_score_gemma":0.003658972,"domain_scores_codex":[0.9996308,0.00007955238,0.00001589191,0.00001914751,0.0002105545,0.00004403203],"domain_scores_gemma":[0.9995093,0.000231105,0.00003735812,0.0000633357,0.0001240798,0.00003476476],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00005381397,0.00007981112,0.0005779371,0.0001681598,0.00004617642,0.0002709613,0.000260232,0.4840735,0.01979947,0.4322658,0.001326445,0.06107769],"study_design_scores_gemma":[0.00001949958,0.00002180609,0.0001340438,0.0000152711,0.000008237891,0.00006267472,0.00005259642,0.8985288,0.004244403,0.09364122,0.003251089,0.00002042763],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.0206328,0.0002853586,0.9705924,0.0001317349,0.00002954295,0.00006519039,0.00004926651,0.0003244339,0.007889245],"genre_scores_gemma":[0.4346879,0.001159247,0.552869,0.0001440611,0.0001289652,0.0003468902,0.0001847195,0.0008189951,0.009660241],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.002977601,"threshold_uncertainty_score":0.007258236,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01083907725703234,"score_gpt":0.2421621148999324,"score_spread":0.2313230376429,"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."}}