{"id":"W2013075290","doi":"10.1007/s00214-012-1312-x","title":"Low-energy nanoscale clusters of (TiC) n n = 6, 12: a structural and energetic comparison with MgO","year":2013,"lang":"en","type":"article","venue":"Theoretical Chemistry Accounts","topic":"Inorganic Chemistry and Materials","field":"Chemistry","cited_by":9,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"Research Nova Scotia; Ministerio de Ciencia e Innovación; Institució Catalana de Recerca i Estudis Avançats","keywords":"Ionic bonding; Covalent bond; Nanoscopic scale; Density functional theory; Materials science; Nanostructure; Salt (chemistry); Chemical physics; Ground state; Crystallography; Ion; Chemistry; Computational chemistry; Nanotechnology; Physical chemistry; Atomic physics; Organic chemistry; Physics","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0000461611,0.00008953604,0.0001912596,0.0001493301,0.0003212279,0.0003233067,0.0002842539,0.0002413464,0.003180211],"category_scores_gemma":[0.0001305023,0.00007280725,0.00006733144,0.0001428351,0.0002351856,0.0001817588,0.000148452,0.0001519653,0.000186549],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004004297,"about_ca_system_score_gemma":0.0001260956,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00589356,"about_ca_topic_score_gemma":0.009893994,"domain_scores_codex":[0.9999552,0.000002128051,0.000001039268,0.00001183154,0.00001129803,0.00001842843],"domain_scores_gemma":[0.9999706,0.000005804206,0.000005063079,0.000003255256,0.000005073732,0.00001026474],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001979736,0.00007598191,0.003594604,0.0002767823,0.00002529121,0.0001641006,0.0003163188,0.004515263,0.9777387,0.003994213,0.001188305,0.006130774],"study_design_scores_gemma":[0.000138098,0.0006478664,0.05967569,0.00003929506,0.00006107547,0.0002565216,0.0009593207,0.03456229,0.8866673,0.002151484,0.01479439,0.00004663615],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9963276,0.0002600341,0.0002241343,0.00004943287,0.000007179463,0.000003172345,0.0001394567,0.00001883097,0.002970237],"genre_scores_gemma":[0.9986222,0.00004224316,0.0001839767,0.000008643997,0.000001707199,0.000002709061,0.000193532,0.000008722451,0.0009363752],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00589356,"threshold_uncertainty_score":0.01171851,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003652972875317577,"score_gpt":0.1970543354218352,"score_spread":0.1934013625465176,"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."}}