{"id":"W1977812270","doi":"10.1039/b002593n","title":"The interaction of oligo(ethylene oxide) with water: a quantum mechanical study","year":2000,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":102,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"Universität Heidelberg; Deutsche Forschungsgemeinschaft","keywords":"Solvation; Ethylene oxide; Conformational isomerism; Enthalpy; Density functional theory; Chemistry; Molecule; Solvation shell; Computational chemistry; Physical chemistry; Thermodynamics; Chemical physics; Physics; Organic chemistry","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":[0.0002014917,0.0003324001,0.0003452358,0.0002533469,0.0005573805,0.000215734,0.000481159,0.0004147105,0.00152232],"category_scores_gemma":[0.0004266642,0.0002118678,0.0003225552,0.0003184461,0.0004650401,0.0004170901,0.0002621658,0.0002910674,0.00009870652],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004435946,"about_ca_system_score_gemma":0.000325609,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00303222,"about_ca_topic_score_gemma":0.003169829,"domain_scores_codex":[0.9999251,0.00001274899,0.000002478681,0.00001026535,0.00002544752,0.00002392658],"domain_scores_gemma":[0.9998271,0.0000933082,0.00002787195,0.0000160531,0.00002052452,0.00001521214],"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":[0.0003252876,0.0003936033,0.01128073,0.0005574063,0.0001681342,0.001475548,0.0003911709,0.5937701,0.3524945,0.021562,0.0004875676,0.01709393],"study_design_scores_gemma":[0.00004971278,0.0003821438,0.006217357,0.00001991607,0.00003452177,0.0001095108,0.0001293607,0.9405908,0.04962988,0.002120775,0.0006817262,0.00003430399],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.996467,0.0001015489,0.002346605,0.00002764588,0.000003568121,0.000008439296,0.00002595372,0.00001491363,0.001004376],"genre_scores_gemma":[0.9979106,0.0001069802,0.001537915,0.00001398305,0.000002730909,0.00001703285,0.00003779644,0.000008874459,0.0003640401],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00303222,"threshold_uncertainty_score":0.006029129,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008860633172204835,"score_gpt":0.2534337838689527,"score_spread":0.2445731506967479,"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."}}