{"id":"W3114212971","doi":"10.1002/chem.202004660","title":"Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation","year":2020,"lang":"en","type":"article","venue":"Chemistry - A European Journal","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":24,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Fonds Wetenschappelijk Onderzoek","keywords":"Reactivity (psychology); Density functional theory; Transition metal; Adsorption; van der Waals force; Atom (system on chip); Catalysis; Chemistry; Amorphous solid; Binding energy; Chemical physics; Dispersion (optics); Metal; Computational chemistry; Atomic physics; Physical chemistry; Crystallography; Molecule; Physics; 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":[0.0002981591,0.0004377989,0.0005981044,0.0005798888,0.0003598112,0.0004533285,0.0009130787,0.0006414705,0.002771918],"category_scores_gemma":[0.0003414958,0.0002261011,0.0005138402,0.0003680272,0.0006703876,0.0004025806,0.000430654,0.0004128036,0.0001815091],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004126313,"about_ca_system_score_gemma":0.0004017647,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002488201,"about_ca_topic_score_gemma":0.002188141,"domain_scores_codex":[0.9999063,0.00001881551,0.000004383228,0.00001099653,0.0000318546,0.00002765249],"domain_scores_gemma":[0.9998524,0.00006834356,0.00001243574,0.00002666047,0.00002991851,0.00001027296],"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":[0.0005090068,0.0003351738,0.005262678,0.001302131,0.0001904158,0.00161475,0.0002281098,0.8085304,0.0903938,0.07526592,0.001507289,0.01486032],"study_design_scores_gemma":[0.0000227645,0.0001107757,0.001012666,0.00001732608,0.00001684126,0.00003662085,0.00006689085,0.9929653,0.003377134,0.002147129,0.0002168279,0.000009691204],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9837385,0.0003675609,0.007549309,0.000126193,0.00002500211,0.00003122504,0.0001942391,0.00005762212,0.007910359],"genre_scores_gemma":[0.9970853,0.0002205511,0.002035287,0.00002743268,0.000007596684,0.00003555026,0.0001193753,0.000009597476,0.0004593551],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002771918,"threshold_uncertainty_score":0.009272993,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02271949243392812,"score_gpt":0.2134963849558258,"score_spread":0.1907768925218977,"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."}}