{"id":"W7117481028","doi":"10.1063/5.0300557","title":"Quantum simulation of electron energy loss spectroscopy for battery materials","year":2025,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Advanced Electron Microscopy Techniques and Applications","field":"Biochemistry, Genetics and Molecular Biology","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"Xanadu Quantum Technologies (Canada)","funders":"National Energy Research Scientific Computing Center","keywords":"Battery (electricity); Spectroscopy; Inelastic scattering; Cathode; Electron energy loss spectroscopy; Quantum; Lithium (medication); Electron; Quantum computer","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":[],"consensus_categories":[],"category_scores_codex":[0.0001110726,0.00007712848,0.0001449581,0.00001190345,0.00002601779,0.000004984538,0.0001809315,0.00005349246,0.000001383737],"category_scores_gemma":[0.00002040612,0.00005728215,0.0000758743,0.00006514865,0.00005977524,0.000004071061,0.00002864595,0.00005743966,9.23658e-8],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00001771055,"about_ca_system_score_gemma":0.00004961089,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":9.83612e-7,"about_ca_topic_score_gemma":9.527518e-8,"domain_scores_codex":[0.9994806,0.00001777954,0.0002590194,0.00006806497,0.00005536801,0.0001191838],"domain_scores_gemma":[0.9994131,0.00004549532,0.0002384876,0.0001532885,0.0001344904,0.00001509521],"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":[0.0002877288,0.00004777154,0.000002961561,0.00001388785,0.00003073889,2.3777e-8,0.000004043187,0.0009890969,0.9943576,0.002893691,0.001115267,0.0002571659],"study_design_scores_gemma":[0.0001946351,0.0001513562,0.000002177664,0.00001593415,0.00003770262,0.000001834026,0.000002088758,0.0001431199,0.9477299,0.04860323,0.003069445,0.00004855533],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4903475,0.0001962281,0.5092019,0.0001426897,0.00002159021,0.00005575082,0.000008039027,0.000002205681,0.00002413483],"genre_scores_gemma":[0.9976494,0.0001568282,0.00171717,0.000175568,0.0002294184,0.000005242932,0.00002091936,0.000009757789,0.00003569965],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.5074847,"threshold_uncertainty_score":0.2335898,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.00628343687454358,"score_gpt":0.3230236086215577,"score_spread":0.3167401717470141,"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."}}