{"id":"W2103969723","doi":"10.2138/am.2009.3142","title":"27Al NMR spectroscopy at multiple magnetic fields and ab initio quantum modeling for kaolinite","year":2009,"lang":"en","type":"article","venue":"American Mineralogist","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":20,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Manitoba","funders":"","keywords":"Kaolinite; Nuclear magnetic resonance spectroscopy; Ab initio; Spectroscopy; Magic angle spinning; Nuclear magnetic resonance; Diffraction; Ab initio quantum chemistry methods; J-coupling; Chemistry; Magic angle; Crystallography; Materials science; Molecular physics; Physics; Molecule; Mineralogy; 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":[0.0003108875,0.0002717621,0.0003827965,0.0004542642,0.0006583802,0.0003515513,0.0007498873,0.0003481318,0.0005502045],"category_scores_gemma":[0.0004168985,0.0003425533,0.0002943753,0.0004665209,0.0005349123,0.0009284831,0.0002685023,0.000429444,0.0001299698],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00126814,"about_ca_system_score_gemma":0.0007837606,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005557825,"about_ca_topic_score_gemma":0.00963151,"domain_scores_codex":[0.9998668,0.00003312025,0.000005349933,0.00001930541,0.00006623593,0.000009135873],"domain_scores_gemma":[0.9999239,0.00003034116,0.000009377495,0.00001088069,0.00002040875,0.000004976599],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00007104072,0.0001363712,0.001354938,0.0003265985,0.00004529675,0.0001958051,0.0002148799,0.5223071,0.09580109,0.3243126,0.0007517449,0.05448246],"study_design_scores_gemma":[0.00001278951,0.00002075376,0.0003011457,0.00001088746,0.000005587633,0.00002943121,0.00002669221,0.943103,0.009554518,0.04408967,0.002828924,0.00001662427],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3734172,0.00497495,0.5972512,0.001420892,0.0001535812,0.0000976759,0.0002541852,0.0004075745,0.02202282],"genre_scores_gemma":[0.8364136,0.00301876,0.1568907,0.00007718773,0.00003573141,0.00008300026,0.0001426385,0.00007485331,0.003263511],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.005557825,"threshold_uncertainty_score":0.011051,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02180785352165848,"score_gpt":0.3010799807844134,"score_spread":0.2792721272627549,"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."}}