{"id":"W3026978090","doi":"10.1063/5.0008903","title":"Nuclear magnetic shielding of molecule in solution based on reference interaction site model self-consistent field with spatial electron density distribution","year":2020,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced NMR Techniques and Applications","field":"Chemistry","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"QLT (Canada)","funders":"Japan Society for the Promotion of Science","keywords":"Polarizable continuum model; Electromagnetic shielding; Chemistry; Molecular dynamics; Molecule; Electron; Polarizability; Solvent; Solvent models; Magnetic field; Field (mathematics); Electron density; Solvent effects; Molecular physics; Chemical physics; Computational chemistry; Physics; Quantum mechanics; Solvation; 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":[0.0005398832,0.000546489,0.0006871294,0.0005838483,0.0004896265,0.000325605,0.001203974,0.0007621719,0.001291532],"category_scores_gemma":[0.0005913611,0.0002601212,0.0005466231,0.000615934,0.0003974237,0.0008361704,0.0004705532,0.0005842744,0.0003767386],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004671067,"about_ca_system_score_gemma":0.001004833,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002086123,"about_ca_topic_score_gemma":0.002449649,"domain_scores_codex":[0.9998395,0.00005022524,0.00000748158,0.00001367653,0.00007707386,0.00001186004],"domain_scores_gemma":[0.9997515,0.00008014028,0.00002243107,0.00003193088,0.00009143209,0.00002265984],"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":[0.0001661205,0.0001864189,0.002079604,0.0006766682,0.0001320803,0.0007322489,0.0002094068,0.7033933,0.1064739,0.08287847,0.002958842,0.1001129],"study_design_scores_gemma":[0.00002641938,0.00003108134,0.0001385164,0.000009679981,0.00000717664,0.00005202307,0.000009459741,0.9896321,0.00568737,0.003418793,0.0009741762,0.00001310905],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.05841824,0.0008336385,0.9350867,0.0002247387,0.00009565815,0.00009463544,0.0001336759,0.0004877145,0.004625116],"genre_scores_gemma":[0.4555037,0.00172111,0.536288,0.000276087,0.0001056506,0.0005006532,0.0004327795,0.0003086233,0.00486335],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.002086123,"threshold_uncertainty_score":0.004320621,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01423746276539174,"score_gpt":0.2461935178348155,"score_spread":0.2319560550694237,"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."}}