{"id":"W2156925765","doi":"10.1039/b815361b","title":"Probing local structures of siliceous zeolite frameworks by solid-state NMR and first-principles calculations of 29Si–O–29Si scalar couplings","year":2009,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":76,"is_retracted":false,"has_abstract":true,"ca_institutions":"Steacie Institute for Molecular Sciences","funders":"","keywords":"Zeolite; Chemistry; J-coupling; Scalar (mathematics); Solid-state nuclear magnetic resonance; Diffraction; Coupled cluster; Coupling constant; Computational chemistry; Nuclear magnetic resonance spectroscopy; Crystallography; Molecule; Physics; Nuclear magnetic resonance; Catalysis; Quantum mechanics; Stereochemistry; 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":[0.0003197104,0.0006212433,0.0005882451,0.000494977,0.0004362545,0.0005414475,0.001068257,0.0007012335,0.001633154],"category_scores_gemma":[0.0004986604,0.0005146276,0.0004736902,0.0003142582,0.0005629532,0.0006388708,0.0003686713,0.0005573475,0.0002384162],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001087328,"about_ca_system_score_gemma":0.000935807,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005548367,"about_ca_topic_score_gemma":0.009146733,"domain_scores_codex":[0.9998689,0.00001948245,0.000005314931,0.00002139586,0.00005336682,0.00003150895],"domain_scores_gemma":[0.9998428,0.00006562346,0.00001564813,0.00002553072,0.00002887697,0.00002155357],"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":[0.0002225381,0.0001610325,0.003135938,0.0004209038,0.00007791487,0.0002816535,0.0001957105,0.8366376,0.1180381,0.0311789,0.0008308751,0.008818869],"study_design_scores_gemma":[0.0000341608,0.00005594706,0.001348871,0.000009472496,0.00001060558,0.00001649226,0.00007272425,0.9837492,0.01100436,0.003341794,0.0003390191,0.00001741825],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9648711,0.0002945232,0.0265719,0.0001234454,0.00001149345,0.00003849215,0.0005646872,0.0003741639,0.007150161],"genre_scores_gemma":[0.9918302,0.0001722061,0.007121932,0.00002409251,0.000003867242,0.00005296746,0.0003923048,0.00005020524,0.0003522444],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005548367,"threshold_uncertainty_score":0.0110321,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008425366962498933,"score_gpt":0.266065975494081,"score_spread":0.257640608531582,"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."}}