{"id":"W2322519348","doi":"10.1021/jp207768e","title":"Reactivity Descriptors for Borohydride Interaction with Metal Surfaces","year":2011,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Hydrogen Storage and Materials","field":"Materials Science","cited_by":52,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"","keywords":"Adsorption; Borohydride; Chemistry; Reactivity (psychology); Metal; Transition metal; Density functional theory; Molecule; Catalysis; Physical chemistry; Molecular orbital; Computational chemistry; Inorganic chemistry; Binding energy; Atomic physics; 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":[0.0004946716,0.0005666408,0.0004839794,0.0007403261,0.0003369074,0.000618342,0.0006233322,0.0005769963,0.002716502],"category_scores_gemma":[0.0007997517,0.0002353162,0.0008961329,0.0004269148,0.0002951,0.0003347273,0.0002573424,0.0004403682,0.000256322],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005572828,"about_ca_system_score_gemma":0.0002551336,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001958593,"about_ca_topic_score_gemma":0.001250741,"domain_scores_codex":[0.9998552,0.00003914741,0.000006402675,0.00001802847,0.00004244171,0.0000388171],"domain_scores_gemma":[0.9996124,0.0002200562,0.00004976887,0.0000378617,0.00005869763,0.00002112836],"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":[0.0001640361,0.0001531248,0.01495421,0.0001883278,0.0001592574,0.0002557245,0.0001118442,0.9436786,0.01811297,0.01224507,0.0009456871,0.009031225],"study_design_scores_gemma":[0.00001310059,0.00004130109,0.006308165,0.000007178429,0.00002280574,0.00005106121,0.00003995571,0.9881575,0.00241719,0.002504527,0.000418255,0.00001903273],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9731882,0.0002097088,0.01812243,0.0001440906,0.00002821398,0.00005978235,0.0007176944,0.0003047564,0.007225009],"genre_scores_gemma":[0.996797,0.0000488906,0.002007061,0.00002388833,0.000006097468,0.00003367275,0.0004726501,0.00003591015,0.0005749234],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002716502,"threshold_uncertainty_score":0.009087622,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03257669152055413,"score_gpt":0.2573240111389812,"score_spread":0.224747319618427,"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."}}