{"id":"W2041777078","doi":"10.1063/1.2145751","title":"Spatial hydration structures and dynamics of phenol in sub- and supercritical water","year":2006,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":31,"is_retracted":false,"has_abstract":true,"ca_institutions":"Trent University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Chemistry; Phenol; Aqueous solution; Dilution; Molecule; Molecular dynamics; Solvation shell; Supercritical fluid; Diffusion; Critical point (mathematics); Chemical physics; Computational chemistry; Thermodynamics; Crystallography; Physical chemistry; Organic chemistry; Solvation; Geometry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00007331731,0.0001853316,0.0002283211,0.0002001413,0.0002230499,0.0002446146,0.0002737746,0.0002244645,0.0005876814],"category_scores_gemma":[0.0003104456,0.000136122,0.0001917283,0.0002057299,0.000429214,0.0004650796,0.0002424886,0.000267751,0.00006059256],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005278843,"about_ca_system_score_gemma":0.0004261605,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005946225,"about_ca_topic_score_gemma":0.002518204,"domain_scores_codex":[0.9999635,0.000003276562,0.000001406066,0.000007711625,0.0000118726,0.00001214749],"domain_scores_gemma":[0.9998994,0.00003087586,0.00001963104,0.000005375295,0.00002006201,0.00002469916],"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":[0.0004719808,0.0001768628,0.01492456,0.0001767168,0.00007486679,0.000618634,0.0004875,0.3798175,0.589112,0.004425975,0.0002972751,0.009416079],"study_design_scores_gemma":[0.00004395783,0.0001869474,0.007251892,0.000008584619,0.00001899915,0.00005857723,0.0001088361,0.9156221,0.07523967,0.0008976018,0.0005321194,0.00003065797],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9983,0.00005117621,0.001247117,0.00002080095,0.000001710086,0.000004167242,0.0000405692,0.00001560465,0.0003189518],"genre_scores_gemma":[0.9986516,0.00009243223,0.0009259554,0.000005671299,0.000001187085,0.000007139269,0.0000781146,0.000006547763,0.0002313914],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005946225,"threshold_uncertainty_score":0.01182324,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.004454431191770979,"score_gpt":0.2179320137429666,"score_spread":0.2134775825511956,"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."}}