{"id":"W2108040987","doi":"10.1103/physreve.67.041204","title":"Collective ionic dynamics in the liquid Na-Cs alloy: An<i>ab initio</i>molecular dynamics study","year":2003,"lang":"en","type":"article","venue":"Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics","topic":"Thermodynamic and Structural Properties of Metals and Alloys","field":"Engineering","cited_by":32,"is_retracted":false,"has_abstract":true,"ca_institutions":"Queen's University","funders":"Universidad de Valladolid; Natural Sciences and Engineering Research Council of Canada; Ministerio de Educación, Cultura y Deporte","keywords":"Molecular dynamics; Ionic liquid; Ab initio; Alloy; Materials science; Ionic bonding; Dynamics (music); Chemical physics; Ab initio quantum chemistry methods; Fragment molecular orbital; Molecular orbital; Thermodynamics; Atomic physics; Physics; Molecular physics; Computational chemistry; Ion; Molecule; Chemistry; Quantum mechanics; Metallurgy","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0003077188,0.0005096951,0.0008060304,0.00004589625,0.0002698886,0.00008631311,0.0003889703,0.0001204214,0.00002868215],"category_scores_gemma":[0.00009314613,0.000356886,0.0001734579,0.0003037172,0.0002911193,0.0002591456,0.0001742903,0.0009763865,0.00002204513],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000425907,"about_ca_system_score_gemma":0.00008591667,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001155632,"about_ca_topic_score_gemma":0.00004798843,"domain_scores_codex":[0.9974869,0.0004310346,0.0006781417,0.0005274787,0.0003679386,0.0005085196],"domain_scores_gemma":[0.9989727,0.0002461548,0.0000771156,0.0004537806,0.00007711967,0.0001731636],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0003100405,0.002851111,0.0002474285,0.001869581,0.0009410347,0.0005074368,0.0100088,0.008849578,0.0007475779,0.9321282,0.0007324728,0.04080674],"study_design_scores_gemma":[0.001282875,0.002279534,0.0008065549,0.0006070032,0.0004274561,0.0000657436,0.002518337,0.7966455,0.00007315604,0.1940609,0.0002196753,0.001013321],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9633774,0.004206543,0.01118026,0.0005908736,0.0007372602,0.001636304,0.0002364488,0.0001931375,0.0178418],"genre_scores_gemma":[0.9975953,0.001377832,0.0002772544,0.000170301,0.00009706943,0.00007340244,0.0001811602,0.00006749905,0.0001601939],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.7877959,"threshold_uncertainty_score":0.9998883,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009300687204359377,"score_gpt":0.2720255980078553,"score_spread":0.2627249108034959,"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."}}