{"id":"W2768303817","doi":"10.1139/cjc-2017-0565","title":"A computational investigation into nickel-bis(diselenolene) complexes as potential catalysts for reduction of H<sup>+</sup> to H<sub>2</sub>","year":2017,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"CO2 Reduction Techniques and Catalysts","field":"Energy","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"Brandon University","funders":"","keywords":"Chemistry; Gibbs free energy; Catalysis; Nickel; Density functional theory; Hydrogen; Reaction mechanism; Protonation; Inorganic chemistry; Computational chemistry; Physical chemistry; Photochemistry; Organic chemistry; Thermodynamics","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":true,"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":[0.0004015584,0.0006208517,0.001088542,0.0005818803,0.000700972,0.0007386439,0.001143501,0.001489247,0.004990811],"category_scores_gemma":[0.001066163,0.0005268448,0.0006542444,0.0005834205,0.000580897,0.0006056885,0.000463084,0.0007166271,0.0002388209],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009795869,"about_ca_system_score_gemma":0.001557994,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01170355,"about_ca_topic_score_gemma":0.01844705,"domain_scores_codex":[0.9998987,0.00003307822,0.000004048886,0.00001009346,0.00002521147,0.00002879699],"domain_scores_gemma":[0.9994527,0.0004097344,0.00002639168,0.00002051593,0.0000570149,0.00003353792],"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":[0.0003866518,0.0002881244,0.004070227,0.0004221702,0.0001788612,0.0003801929,0.00007643781,0.9768233,0.001720151,0.008718723,0.002067397,0.004867688],"study_design_scores_gemma":[0.0001239766,0.0001203282,0.0009771138,0.00002697764,0.00004545221,0.00002622141,0.0001122243,0.9957176,0.0004755784,0.001460517,0.0009062856,0.000007820959],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9626843,0.0009917424,0.009371079,0.0009985783,0.00008553427,0.0001181822,0.001701918,0.0001467739,0.02390181],"genre_scores_gemma":[0.9871307,0.0004613473,0.008517031,0.0002361652,0.00002298993,0.0002411794,0.0009618385,0.00003508516,0.002393702],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01170355,"threshold_uncertainty_score":0.02327085,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01127702517220087,"score_gpt":0.2391941646521415,"score_spread":0.2279171394799406,"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."}}