{"id":"W2924803224","doi":"10.1039/c9dt00025a","title":"Computational study of H<sub>2</sub> binding to MH<sub>3</sub> (M = Ti, V, or Cr)","year":2019,"lang":"en","type":"article","venue":"Dalton Transactions","topic":"Hydrogen Storage and Materials","field":"Materials Science","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"Hydro-Québec","funders":"Hydro-Québec; University of Manchester","keywords":"Crystallography; Chemistry; Computational chemistry; Physics; Materials science","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":[0.0003397937,0.0005369042,0.0008233151,0.0003667252,0.0008359729,0.0007584781,0.001055484,0.001484741,0.004096191],"category_scores_gemma":[0.001058716,0.0003903107,0.0005826517,0.0005573423,0.0009699932,0.0005259308,0.0005115862,0.001011071,0.0002302563],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001280315,"about_ca_system_score_gemma":0.001520685,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.02662072,"about_ca_topic_score_gemma":0.02503884,"domain_scores_codex":[0.9999192,0.00001867459,0.000002466174,0.00001134662,0.00001686406,0.00003150294],"domain_scores_gemma":[0.999479,0.0003665932,0.00003701777,0.00002694063,0.00004733759,0.00004313307],"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":[0.0004058325,0.0002101247,0.004921828,0.0002144408,0.0001115434,0.0003047795,0.00007339919,0.9772175,0.002028448,0.008338297,0.0022506,0.003923272],"study_design_scores_gemma":[0.00008548256,0.0001000191,0.001321934,0.00001148136,0.00002249183,0.00002319914,0.00009529188,0.9954613,0.0008408244,0.001491489,0.0005366741,0.0000097409],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9867262,0.0002192352,0.001889204,0.0004882498,0.00003410476,0.00002434507,0.0006769595,0.00006565094,0.009876128],"genre_scores_gemma":[0.99449,0.0001387725,0.002898134,0.0001724971,0.00001324698,0.00005810253,0.0006479507,0.00002857103,0.001552588],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.02662072,"threshold_uncertainty_score":0.05293155,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01995061584277963,"score_gpt":0.2648729075760738,"score_spread":0.2449222917332942,"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."}}