{"id":"W2140891874","doi":"10.1039/c3cp51083b","title":"pH in atomic scale simulations of electrochemical interfaces","year":2013,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Electrocatalysts for Energy Conversion","field":"Energy","cited_by":149,"is_retracted":false,"has_abstract":true,"ca_institutions":"Simon Fraser University","funders":"","keywords":"Electrochemistry; Electrocatalyst; Atomic units; Chemistry; Ab initio; Electrode; Metal; Ab initio quantum chemistry methods; Inorganic chemistry; Simple (philosophy); Chemical physics; Computational chemistry; Physical chemistry; Molecule; Physics","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0000355154,0.000322421,0.0004973664,0.00002320017,0.00002775976,0.00001923463,0.000460185,0.0001683277,0.0001809483],"category_scores_gemma":[0.00008407499,0.0003277996,0.0001992636,0.0005305963,0.0002241827,0.0002631179,0.0001662419,0.000487777,0.000105712],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002753614,"about_ca_system_score_gemma":0.00006123805,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002463005,"about_ca_topic_score_gemma":0.000004232388,"domain_scores_codex":[0.99813,0.0000199178,0.0004044391,0.0004973801,0.0004204005,0.0005278373],"domain_scores_gemma":[0.9988295,0.0002117686,0.0001472931,0.000474991,0.0001785038,0.0001579174],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.00003230184,0.000559678,0.0001194999,0.00008098353,0.00003252134,4.783075e-7,0.000113331,0.0005038558,0.9970292,0.0005852911,0.0001135843,0.0008292755],"study_design_scores_gemma":[0.0005676735,0.00001624352,0.00002724004,0.00003867186,0.00002576682,0.000001486296,0.0000218171,0.0213159,0.9489227,0.02868539,0.00006729608,0.0003097954],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9922104,0.00002082444,0.0001007039,0.00008525947,0.00001457839,0.0001052456,0.000002962631,0.00009699795,0.007363055],"genre_scores_gemma":[0.999153,0.000002472181,0.0001523912,0.00003937391,0.0003166512,0.00003412222,0.000142656,0.00004964228,0.0001097173],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.04810648,"threshold_uncertainty_score":0.9999174,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005557929247719753,"score_gpt":0.2188507631934752,"score_spread":0.2132928339457554,"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."}}