{"id":"W2897191650","doi":"10.1063/1.5048520","title":"A general approach for the calculation and characterization of x-ray absorption spectra","year":2018,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Photochemistry and Electron Transfer Studies","field":"Chemistry","cited_by":17,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Research Council Canada; University of Ottawa","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Autocorrelation; Fourier transform; Wave packet; Dipole; Moment (physics); Spectral line; Computational physics; Absorption (acoustics); Absorption spectroscopy; Excited state; Physics; Mathematics; Optics; Atomic physics; Quantum mechanics; Statistics","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000685969,0.0007368574,0.0005511853,0.001076463,0.0008368714,0.0008849339,0.002326543,0.001035816,0.005861213],"category_scores_gemma":[0.001060178,0.0004454606,0.001033517,0.001025501,0.0006173922,0.001110227,0.0007648012,0.001941211,0.002337029],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005187856,"about_ca_system_score_gemma":0.001237891,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009671495,"about_ca_topic_score_gemma":0.001162664,"domain_scores_codex":[0.999685,0.00005093984,0.00001970273,0.00004173909,0.0001806176,0.00002197707],"domain_scores_gemma":[0.9997719,0.00005594567,0.0000138831,0.00007661131,0.000070587,0.00001123541],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00004523975,0.0002188124,0.0005048638,0.0006279454,0.00007227748,0.0002870379,0.0002356298,0.1437257,0.09263338,0.6824157,0.003404059,0.07582948],"study_design_scores_gemma":[0.00003908154,0.0001162522,0.0005445554,0.0000769566,0.00003123445,0.0004000065,0.00005228556,0.7220462,0.02945819,0.2089092,0.03825127,0.0000747969],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.001730839,0.00006138843,0.9953329,0.00004185744,0.00002888341,0.00007701802,0.00009378121,0.0002949596,0.002338381],"genre_scores_gemma":[0.0335726,0.0004982097,0.9595774,0.0001023409,0.00002929136,0.0006204631,0.0002275578,0.0002609227,0.005111338],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.005861213,"threshold_uncertainty_score":0.01960772,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01533580068590625,"score_gpt":0.2385801966769479,"score_spread":0.2232443959910417,"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."}}