{"id":"W3204104871","doi":"10.1021/acs.jpcc.1c05497","title":"Molecular Structure of Molybdate Adsorption on Goethite at pH 5–8: A Combined DFT + <i>U</i>, EXAFS, and <i>Ab Initio</i> XANES Study","year":2021,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Iron oxide chemistry and applications","field":"Energy","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canadian Light Source (Canada); University of Saskatchewan","funders":"Liaoning Revitalization Talents Program; Ministry of Science and Technology of the People's Republic of China; Chinese Academy of Sciences; National Natural Science Foundation of China","keywords":"Goethite; XANES; Molybdate; Adsorption; Chemistry; Extended X-ray absorption fine structure; Inorganic chemistry; Ab initio; Crystallography; Absorption spectroscopy; Spectroscopy; Physical chemistry; 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":[0.00004728566,0.0002127928,0.0001851318,0.0002585255,0.0002339606,0.0001672413,0.000460226,0.0004115514,0.002098747],"category_scores_gemma":[0.00008877294,0.0001515946,0.0002586379,0.0001628042,0.0001894056,0.0002128902,0.0001304156,0.0002512361,0.0001459648],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003446202,"about_ca_system_score_gemma":0.0001369067,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004195736,"about_ca_topic_score_gemma":0.004743887,"domain_scores_codex":[0.9999714,0.000002356358,7.610811e-7,0.000005319781,0.00001069398,0.000009502593],"domain_scores_gemma":[0.9999765,0.000007962411,0.000003799123,0.000002067952,0.000006800033,0.000002891268],"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":[0.0004463915,0.0001595842,0.0133005,0.0004399543,0.0000965847,0.0007036795,0.0002490575,0.05136012,0.9212487,0.003899503,0.0007598971,0.007336062],"study_design_scores_gemma":[0.0001164832,0.000622594,0.09156369,0.00004303538,0.00009297529,0.0002983791,0.0007642242,0.6686971,0.2331232,0.001971564,0.00264426,0.0000624972],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9979548,0.0001022575,0.0006749296,0.00004760264,0.000003212898,0.000004924097,0.0001553975,0.0000303819,0.001026463],"genre_scores_gemma":[0.9989466,0.00009418464,0.0004089841,0.00001199248,0.000001540413,0.000005640316,0.0002552128,0.000005688056,0.0002700968],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004195736,"threshold_uncertainty_score":0.008342683,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008151496043162433,"score_gpt":0.2378115233751605,"score_spread":0.2296600273319981,"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."}}