{"id":"W2038904198","doi":"10.1002/jcc.10008","title":"Theoretical auger electron spectra of polymers by density functional theory calculations using model dimers","year":2001,"lang":"en","type":"article","venue":"Journal of Computational Chemistry","topic":"Electron and X-Ray Spectroscopy Techniques","field":"Materials Science","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"","keywords":"Density functional theory; X-ray photoelectron spectroscopy; Auger electron spectroscopy; Auger; Spectral line; Chemistry; Polymer; Computational chemistry; Physical chemistry; Atomic physics; Physics; Nuclear magnetic resonance; 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":[0.0005160177,0.000813679,0.0009289639,0.001306627,0.0007866331,0.0006706138,0.001820998,0.00130302,0.003144055],"category_scores_gemma":[0.001048378,0.0004059627,0.0009225994,0.0008245528,0.0006760976,0.001066354,0.0005584065,0.0007466627,0.0006261658],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008351727,"about_ca_system_score_gemma":0.0007641755,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002291582,"about_ca_topic_score_gemma":0.002072486,"domain_scores_codex":[0.9997304,0.00007526758,0.000008681049,0.00001531455,0.0001292701,0.00004103886],"domain_scores_gemma":[0.9996917,0.0001294588,0.00001929897,0.00006801011,0.00007032762,0.00002120467],"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":[0.00004979585,0.00008266294,0.0003221779,0.0001572503,0.00002879323,0.0001442864,0.00007534188,0.921249,0.004009231,0.06686804,0.000946451,0.006067036],"study_design_scores_gemma":[0.00001332841,0.00001085233,0.00008774387,0.000006697337,0.000003695328,0.00001120605,0.00001031307,0.9872087,0.0005536851,0.01180273,0.0002845494,0.000006468923],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.5018985,0.0009811815,0.44224,0.000937985,0.0001730153,0.0002379118,0.0009089225,0.0008378298,0.05178462],"genre_scores_gemma":[0.9197043,0.0006342552,0.07206886,0.0002396508,0.00005961342,0.0007058738,0.0006284342,0.000207961,0.005750983],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003144055,"threshold_uncertainty_score":0.0105179,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01019049798814515,"score_gpt":0.2740986675151257,"score_spread":0.2639081695269805,"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."}}