{"id":"W1968403933","doi":"10.1016/s0166-1280(03)00030-7","title":"NMR chemical shifts in proton conducting crystals from first principles","year":2003,"lang":"en","type":"article","venue":"Journal of Molecular Structure THEOCHEM","topic":"Solid-state spectroscopy and crystallography","field":"Materials Science","cited_by":28,"is_retracted":false,"has_abstract":false,"ca_institutions":"McMaster University","funders":"","keywords":"Pseudopotential; Chemical shift; Periodic boundary conditions; Density functional theory; Supercell; Proton; Semiconductor; Molecule; Materials science; Spectral line; NMR spectra database; Hydrogen; Chemical physics; Molecular physics; Amorphous solid; Computational chemistry; Physical chemistry; Condensed matter physics; Crystallography; Chemistry; Boundary value problem; Physics; 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":[0.0007586755,0.0004512205,0.0007241212,0.0004538815,0.0008270848,0.001361972,0.001567766,0.0009260415,0.003766979],"category_scores_gemma":[0.001143097,0.0008211456,0.0001851571,0.0008885345,0.001121699,0.001231108,0.0003966769,0.001849174,0.0003447175],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009100487,"about_ca_system_score_gemma":0.000777742,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001533102,"about_ca_topic_score_gemma":0.002928972,"domain_scores_codex":[0.9996315,0.00006184918,0.00001532554,0.00008091788,0.0001678668,0.00004246351],"domain_scores_gemma":[0.9995499,0.0002206535,0.00004612415,0.00008156959,0.00006744901,0.00003424353],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0007704912,0.000335218,0.001574459,0.00211036,0.0001100404,0.000813565,0.001356487,0.03964856,0.7708393,0.1313305,0.01718312,0.03392781],"study_design_scores_gemma":[0.0003483474,0.0007106243,0.006492834,0.000224387,0.0001388701,0.0006491226,0.0007212646,0.261803,0.6445631,0.05407412,0.02998564,0.0002885731],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8635386,0.004349803,0.07393601,0.001122271,0.0003994511,0.0001622385,0.003217499,0.001059248,0.05221497],"genre_scores_gemma":[0.9470546,0.003639699,0.0402878,0.0002998142,0.00009085663,0.0001739046,0.002560725,0.0002725399,0.005620096],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003766979,"threshold_uncertainty_score":0.01260179,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0154764291521691,"score_gpt":0.2516880761891469,"score_spread":0.2362116470369778,"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."}}