{"id":"W4417001879","doi":"10.1021/acsomega.5c10226","title":"Molecular Catalysts for the Hydrogen Evolution Reaction: A First-Principles Study","year":2025,"lang":"en","type":"article","venue":"ACS Omega","topic":"Metalloenzymes and iron-sulfur proteins","field":"Energy","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université du Québec à Trois-Rivières","funders":"Natural Sciences and Engineering Research Council of Canada; Université du Québec à Trois-Rivières","keywords":"Catalysis; Gibbs free energy; Density functional theory; Protonation; Transition metal; Hydrogen; Molecular dynamics; Electrolysis of water; Atom (system on chip)","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":[0.0004064762,0.0005317777,0.00105115,0.000261941,0.0005539741,0.0009461666,0.001289412,0.001004898,0.002960297],"category_scores_gemma":[0.0004435262,0.0005317116,0.0005248429,0.0002310661,0.0007072442,0.0009641406,0.0005814407,0.001482603,0.000444563],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007766774,"about_ca_system_score_gemma":0.0003190928,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0007196952,"about_ca_topic_score_gemma":0.0008412059,"domain_scores_codex":[0.9998028,0.00002162518,0.000004483171,0.00002140579,0.0001233385,0.00002629329],"domain_scores_gemma":[0.9999185,0.00004557677,0.000007823582,0.000008519828,0.00001249723,0.000007033596],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003182373,0.0009222871,0.001019084,0.003940621,0.0002164541,0.001233563,0.0005764066,0.2779122,0.3316794,0.3308136,0.005286651,0.04608143],"study_design_scores_gemma":[0.0001841996,0.0007336435,0.0008548604,0.0001035685,0.00007155559,0.0003646783,0.0001810276,0.8851271,0.05276701,0.0462927,0.01326527,0.00005441389],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6840776,0.01985603,0.2200584,0.003972575,0.0004085733,0.0006743553,0.0005646024,0.0005037512,0.06988402],"genre_scores_gemma":[0.9269726,0.008855416,0.05622524,0.0004029174,0.00009180481,0.000335124,0.0001828848,0.00008910229,0.006844913],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002960297,"threshold_uncertainty_score":0.009903193,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02042285872468132,"score_gpt":0.2580277792335914,"score_spread":0.2376049205089101,"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."}}