{"id":"W2969579445","doi":"10.1021/acs.jpca.9b06039","title":"Computational Investigation into the Ni(SeNHC<sub>2</sub>(CN)<sub>2</sub>)<sub>2</sub> and Ni(SNHC<sub>2</sub>(CN)<sub>2</sub>)<sub>2</sub> Complexes as Potential Catalysts for Hydrogen Production","year":2019,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry A","topic":"CO2 Reduction Techniques and Catalysts","field":"Energy","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"Brandon University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Overpotential; Chemistry; Thermodynamics; Reactivity (psychology); Catalysis; Hydrogen; Physical chemistry; Kinetic energy; Electron transfer; Carbon fibers; Computational chemistry; Materials science; Physics; Organic chemistry; Electrochemistry","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":[0.0005113449,0.0007870946,0.00129163,0.0006246262,0.001011577,0.0009771219,0.001256834,0.001498613,0.006116595],"category_scores_gemma":[0.001393742,0.0005489326,0.0009107227,0.0007313323,0.0005938717,0.0007003529,0.0007558283,0.001095259,0.0003734825],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001113066,"about_ca_system_score_gemma":0.002152982,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01882955,"about_ca_topic_score_gemma":0.03193292,"domain_scores_codex":[0.9998817,0.00003740605,0.000004267766,0.00001277132,0.0000262684,0.00003752095],"domain_scores_gemma":[0.9994307,0.0003960152,0.00002723446,0.00002876439,0.00006813002,0.00004910526],"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":[0.0003464537,0.0001942536,0.003661293,0.0004255552,0.0001351665,0.0004003074,0.00007413104,0.9723299,0.001467785,0.01275808,0.003019536,0.00518751],"study_design_scores_gemma":[0.0001024041,0.00008669635,0.0009294591,0.00002787029,0.00003542734,0.00002953943,0.0001018475,0.9946511,0.0003602583,0.002399251,0.001267054,0.000009150958],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9358189,0.002182518,0.01132649,0.002243721,0.0001626412,0.0001384524,0.002624088,0.000261704,0.04524156],"genre_scores_gemma":[0.9775703,0.0009852744,0.0136344,0.0005060163,0.00006063715,0.0004026929,0.002221319,0.0001153972,0.004503985],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01882955,"threshold_uncertainty_score":0.03743988,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007519286368797823,"score_gpt":0.2264713259383611,"score_spread":0.2189520395695633,"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."}}