{"id":"W2087512041","doi":"10.1063/1.1998887","title":"Geometries, stabilities, and electronic properties of different-sized ZrSin (n=1–16) clusters: A density-functional investigation","year":2005,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Inorganic Chemistry and Materials","field":"Chemistry","cited_by":94,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Guelph","funders":"","keywords":"Silicon; Atom (system on chip); Binding energy; Density functional theory; Atomic physics; Population; Chemistry; Crystallography; Molecular physics; Computational chemistry; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004225891,0.0004979825,0.0005904256,0.0005263512,0.0006499744,0.0004059238,0.001208458,0.0006358284,0.002470397],"category_scores_gemma":[0.0003591731,0.0003127506,0.0007500169,0.0004395512,0.0004658072,0.0004309977,0.0004896739,0.0003586715,0.0002177569],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007498072,"about_ca_system_score_gemma":0.0005474539,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.006342088,"about_ca_topic_score_gemma":0.006366122,"domain_scores_codex":[0.9998697,0.00002614691,0.000005263526,0.00001582521,0.00004285565,0.00004010426],"domain_scores_gemma":[0.9998549,0.00004641272,0.00001606922,0.00001919769,0.00004527237,0.00001803564],"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":[0.0008573742,0.0004058383,0.01527204,0.002308811,0.0004677369,0.001561385,0.0008343239,0.7241586,0.1337853,0.08910273,0.005408518,0.02583732],"study_design_scores_gemma":[0.00006210207,0.0002214277,0.005423207,0.00003633769,0.00007907672,0.0001416964,0.0002641513,0.9802256,0.008985654,0.003237018,0.001271801,0.00005194928],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9859765,0.0008815292,0.006423357,0.0002348124,0.00002010547,0.00002576993,0.0002998059,0.0001189243,0.006019266],"genre_scores_gemma":[0.9954141,0.000501957,0.002745462,0.00005084989,0.000009768104,0.00006215647,0.0004594912,0.00002843978,0.0007277678],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006342088,"threshold_uncertainty_score":0.01261032,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01444644097289015,"score_gpt":0.190835626626751,"score_spread":0.1763891856538609,"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."}}