{"id":"W2021929008","doi":"10.1039/b607093k","title":"Theoretical modeling and interpretation of X-ray absorption spectra of liquid water","year":2006,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":40,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"Office of Naval Research","keywords":"X-ray absorption spectroscopy; Spectral line; Absorption spectroscopy; Quantum; Liquid water; Density functional theory; Water model; Spectroscopy; Chemistry; Statistical physics; Interpretation (philosophy); Molecular physics; Physics; Molecular dynamics; Chemical physics; Quantum mechanics; Computational chemistry; Thermodynamics; Computer science","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":[0.0003193229,0.0003943299,0.0004014029,0.0005581066,0.0005240321,0.0004114727,0.001308262,0.0006035198,0.002483248],"category_scores_gemma":[0.0007551321,0.0001958358,0.000329179,0.0004950917,0.0005771668,0.0008695969,0.0003482467,0.0003846731,0.0002903305],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005305846,"about_ca_system_score_gemma":0.000612743,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001931437,"about_ca_topic_score_gemma":0.001379133,"domain_scores_codex":[0.9998934,0.00002654182,0.000003846865,0.000007144085,0.0000539897,0.00001510307],"domain_scores_gemma":[0.9998189,0.0001007723,0.00001547551,0.00002522086,0.00002971364,0.000009984232],"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":[0.00002217648,0.0000372113,0.0006771503,0.0001225051,0.00001418276,0.0001559478,0.00007327777,0.8838633,0.004463389,0.1045915,0.0003313402,0.005647965],"study_design_scores_gemma":[0.000005172684,0.00001037426,0.000146319,0.000004600027,0.000002057146,0.00001576884,0.00001937914,0.9748616,0.0007194343,0.0238993,0.0003122521,0.000003633109],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.4742065,0.001062891,0.4841234,0.001202405,0.00005416559,0.0001063732,0.0004876084,0.0007060982,0.03805061],"genre_scores_gemma":[0.9462404,0.0008673907,0.04882064,0.00007674295,0.00002721811,0.0002040251,0.0002269505,0.0001039815,0.003432673],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.002483248,"threshold_uncertainty_score":0.008307278,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005047900741224454,"score_gpt":0.2276377182884207,"score_spread":0.2225898175471962,"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."}}