{"id":"W1997502596","doi":"10.1063/1.4775588","title":"Ion-pairing in aqueous CaCl2 and RbBr solutions: Simultaneous structural refinement of XAFS and XRD data","year":2013,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":45,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Basic Energy Sciences; Natural Sciences and Engineering Research Council of Canada; Office of Science; Battelle; U.S. Department of Energy","keywords":"X-ray absorption fine structure; Aqueous solution; Chemistry; Ion; X-ray crystallography; Absorption (acoustics); Crystallography; Diffraction; Extended X-ray absorption fine structure; Absorption spectroscopy; Analytical Chemistry (journal); Materials science; Physical chemistry; Spectroscopy; Physics; Organic chemistry","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001255888,0.0001082323,0.0002440513,0.00001143837,0.00004942494,0.00001507745,0.000210832,0.00002067987,0.00002464761],"category_scores_gemma":[0.00003494178,0.00006926096,0.00003098549,0.00006845832,0.0001594343,0.0001353539,0.0002618845,0.0002243592,5.9787e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001762918,"about_ca_system_score_gemma":0.0000157025,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002047397,"about_ca_topic_score_gemma":0.000001527427,"domain_scores_codex":[0.9992641,0.00002281717,0.0003102897,0.00009279245,0.0001404577,0.0001695193],"domain_scores_gemma":[0.9991974,0.0003203906,0.0001999803,0.0001676652,0.00006392648,0.00005067447],"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":[0.0001350517,0.0001745249,0.005211089,0.00006611067,0.0002417478,0.0000024623,0.0009528229,0.000244812,0.9517405,0.003086267,0.00109441,0.03705019],"study_design_scores_gemma":[0.003095762,0.0002915479,0.002682568,0.0004168989,0.0003579259,0.00004875725,0.001957562,0.03448483,0.684062,0.2715314,0.0004552863,0.0006155095],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9983246,0.0008672477,0.0001926129,0.0003558687,0.00003066835,0.00007117211,0.00001510228,0.000002529494,0.00014015],"genre_scores_gemma":[0.9993303,0.0000572815,0.0003189582,0.00002347793,0.00025312,0.000001019074,0.000004795603,0.000006329868,0.000004762125],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2684451,"threshold_uncertainty_score":0.282438,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02250663615420396,"score_gpt":0.2657304419075279,"score_spread":0.243223805753324,"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."}}