{"id":"W2006046899","doi":"10.1063/1.481573","title":"Structure sensitivity and cluster size convergence for formate adsorption on copper surfaces: A DFT cluster model study","year":2000,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"nanoparticles nucleation surface interactions","field":"Earth and Planetary Sciences","cited_by":42,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"Natural Sciences and Engineering Research Council of Canada; Killam Trusts","keywords":"Formate; Adsorption; Copper; Chemisorption; Cluster (spacecraft); Chemistry; Valence (chemistry); Density functional theory; Basis set; Physical chemistry; Inorganic chemistry; Chemical physics; Crystallography; Computational chemistry; Organic chemistry; Catalysis","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":[0.001143018,0.0005456986,0.001077754,0.0007181255,0.0007343499,0.0005252698,0.00158958,0.0009540647,0.001437423],"category_scores_gemma":[0.00290253,0.0003235519,0.0007585475,0.000724418,0.0005154614,0.0006869714,0.0005868294,0.0006651737,0.0001216343],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001172203,"about_ca_system_score_gemma":0.0008876272,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01667067,"about_ca_topic_score_gemma":0.008211134,"domain_scores_codex":[0.9996978,0.00009413168,0.00001282929,0.00003134865,0.0001048056,0.00005906046],"domain_scores_gemma":[0.9982833,0.001115722,0.00005883274,0.0001752775,0.0003176448,0.00004935548],"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":[0.0002535289,0.000101217,0.0052918,0.0002197206,0.00008661108,0.0002998169,0.0001919692,0.9657294,0.01018094,0.01217036,0.000878969,0.004595667],"study_design_scores_gemma":[0.00001205636,0.00003783495,0.0006408927,0.000004624645,0.000008121539,0.00001248966,0.00002027818,0.9963373,0.00214757,0.0006970944,0.000074683,0.000007060841],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9872017,0.0002830173,0.009030997,0.0002893174,0.00001863169,0.0000383538,0.0002043041,0.0001415404,0.002792204],"genre_scores_gemma":[0.9952311,0.000266965,0.003367322,0.00003612905,0.000009202042,0.00006812375,0.000330988,0.00004096957,0.0006491606],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01667067,"threshold_uncertainty_score":0.03314728,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01575805808582146,"score_gpt":0.2435969378648508,"score_spread":0.2278388797790293,"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."}}