{"id":"W4415225576","doi":"10.1039/d5cp02832a","title":"The simulation of X-ray absorption spectra including vibronic coupling: application of the QD-DFT/MRCI(2) method","year":2025,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"X-ray Spectroscopy and Fluorescence Analysis","field":"Physics and Astronomy","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Research Council Canada; University of Ottawa","funders":"National Research Council Canada; Natural Sciences and Engineering Research Council of Canada","keywords":"Anharmonicity; Vibronic coupling; Vibronic spectroscopy; Formalism (music); Bilinear interpolation; Excitation; Absorption spectroscopy; Spectral line","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001537724,0.00022619,0.0003738205,0.00001008254,0.0001910855,0.00002723797,0.0005374403,0.00006573225,0.0000116545],"category_scores_gemma":[0.00003175778,0.0001593869,0.0004304108,0.0006821285,0.0002626031,0.00009568374,0.0001748498,0.0003801211,0.000003685368],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008086266,"about_ca_system_score_gemma":0.00008288022,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004171028,"about_ca_topic_score_gemma":2.214067e-7,"domain_scores_codex":[0.9985981,0.0000241508,0.0004212286,0.0003495965,0.0003380467,0.000268854],"domain_scores_gemma":[0.998259,0.0004801929,0.0003908051,0.0006579926,0.0001666991,0.00004530494],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00003337484,0.000288493,0.0007174044,0.00007393309,0.0001325697,1.480753e-8,0.00007554323,0.0574194,0.9270457,0.01133766,0.0000240532,0.002851852],"study_design_scores_gemma":[0.0001638473,0.000003939998,0.0001278442,0.00003096376,0.0001313283,1.384376e-8,0.00005705135,0.322949,0.6376022,0.03878758,0.00005329417,0.00009297023],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6613742,0.00004715,0.3345597,0.0002360665,0.00003913193,0.0002768095,0.00002710813,0.00003152871,0.003408336],"genre_scores_gemma":[0.9990088,0.000002554057,0.0003179751,0.00001172666,0.0004861073,0.00003344028,0.00004167478,0.00001568508,0.00008203265],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.3376347,"threshold_uncertainty_score":0.6499611,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0102413461990056,"score_gpt":0.3051616259189171,"score_spread":0.2949202797199115,"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."}}