{"id":"W4400204557","doi":"10.1063/5.0206841","title":"Ion association behaviors in the initial stage of calcium carbonate formation: An <i>ab initio</i> study","year":2024,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Calcium Carbonate Crystallization and Inhibition","field":"Materials Science","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Ab initio; Crystallography; Ion; Metadynamics; Nucleation; Octahedron; Ligand (biochemistry); Crystal structure; Computational chemistry; Molecular dynamics; Receptor","routes":{"ca_aff":true,"ca_fund":true,"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":[0.00153256,0.00009163608,0.0001661472,0.00004463758,0.00003584143,0.00008054984,0.0002338331,0.00005171287,0.00004111215],"category_scores_gemma":[0.00005504696,0.0000556632,0.00007268935,0.0003042101,0.00005219306,0.0006217337,0.00003183879,0.0002785399,0.00000316557],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001499583,"about_ca_system_score_gemma":0.00006495972,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002071935,"about_ca_topic_score_gemma":0.000003899017,"domain_scores_codex":[0.9983209,0.0002966577,0.000527335,0.00007080791,0.0006616308,0.0001226256],"domain_scores_gemma":[0.9991158,0.0001888386,0.0003324808,0.0001294386,0.0002023746,0.00003105784],"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":[0.00006854775,0.0002977763,0.00004158957,0.00003096462,0.000005946341,0.000007122896,0.00582761,0.0003982103,0.9925023,0.0004552152,0.0002563478,0.0001083279],"study_design_scores_gemma":[0.0006762608,0.0002852006,0.0001673136,0.00008276094,0.0001061619,0.0000216392,0.003312858,0.001681892,0.9913408,0.002028815,0.0001859557,0.0001103309],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9982546,0.00003917451,0.0004221593,0.0002421664,0.0002671551,0.0001662675,0.00002994131,0.00001307898,0.0005654792],"genre_scores_gemma":[0.99945,0.000009788813,0.00001285588,0.0001404891,0.0003479843,0.000003669897,0.00001316588,0.000009858754,0.00001223073],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002514752,"threshold_uncertainty_score":0.226988,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04199868311771044,"score_gpt":0.3218563096450738,"score_spread":0.2798576265273633,"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."}}