{"id":"W1978414080","doi":"10.1063/1.4731248","title":"Aggregation in dilute aqueous <i>tert</i>-butyl alcohol solutions: Insights from large-scale simulations","year":2012,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":77,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of British Columbia","funders":"Natural Sciences and Engineering Research Council of Canada; Western Canada Research Grid; Compute Canada","keywords":"Aqueous solution; Range (aeronautics); Molecular dynamics; Chemistry; Particle (ecology); Statistical physics; Chemical physics; Sign (mathematics); Scale (ratio); Length scale; Particle size; Thermodynamics; Physics; Physical chemistry; Computational chemistry; Materials science; Mechanics; Quantum mechanics; Mathematics; Mathematical analysis","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":[0.0002868882,0.0003755675,0.0004681741,0.0003817489,0.0005897412,0.0005803934,0.0004407117,0.0006036199,0.0007382273],"category_scores_gemma":[0.0008116447,0.0002494955,0.0004387046,0.0003338525,0.0005915276,0.0006358302,0.0003613876,0.0005610344,0.00007220185],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008324852,"about_ca_system_score_gemma":0.0005582276,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009983692,"about_ca_topic_score_gemma":0.006492449,"domain_scores_codex":[0.9999218,0.00001575502,0.000005901594,0.0000118684,0.00002048108,0.00002415047],"domain_scores_gemma":[0.9996811,0.0001557791,0.00004748712,0.00002209465,0.00004044125,0.00005324843],"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":[0.0002041952,0.0002180061,0.010897,0.00009034453,0.00007879321,0.0004878225,0.0002789873,0.9330622,0.04837412,0.002571483,0.0002679537,0.003469089],"study_design_scores_gemma":[0.00003018398,0.00006815884,0.002432338,0.000008538045,0.00001936596,0.0000244147,0.00005557542,0.9904898,0.006059427,0.0005745954,0.0002249895,0.00001264752],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9965667,0.00007938837,0.00211308,0.00008728608,0.000006678521,0.00001376777,0.00004977306,0.00003668947,0.001046666],"genre_scores_gemma":[0.9973843,0.0001361098,0.002072122,0.00002829389,0.000003406497,0.00002522992,0.00009037016,0.00001934559,0.0002408185],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009983692,"threshold_uncertainty_score":0.01985115,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01944643096566516,"score_gpt":0.267756163714484,"score_spread":0.2483097327488188,"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."}}