{"id":"W2508815757","doi":"10.1088/0953-8984/28/40/404003","title":"A closure relation to molecular theory of solvation for macromolecules","year":2016,"lang":"en","type":"article","venue":"Journal of Physics Condensed Matter","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":30,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta; National Institute for Nanotechnology; National Research Council Canada","funders":"University of Alberta","keywords":"Solvation; Closure (psychology); Aqueous solution; Solvation shell; Physics; Thermodynamics; Implicit solvation; Materials science; Chemistry; Physical chemistry; Chemical physics; Ion; Quantum mechanics","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":[0.001428477,0.000633394,0.0007003837,0.0007248258,0.0005750505,0.00113393,0.001125653,0.0009676436,0.001437355],"category_scores_gemma":[0.003043163,0.0001946872,0.001326929,0.0004208531,0.002450546,0.00232861,0.001220388,0.002208898,0.0004142814],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001022531,"about_ca_system_score_gemma":0.0007169361,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001071867,"about_ca_topic_score_gemma":0.000326834,"domain_scores_codex":[0.9993644,0.0001778399,0.00004003678,0.00008997457,0.0002705676,0.00005714589],"domain_scores_gemma":[0.999069,0.0004915284,0.0000886628,0.0001317632,0.0001530128,0.0000660794],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.00000823784,0.00001221441,0.00007592055,0.00004453581,0.000009128211,0.00006839952,0.0001343539,0.03424449,0.003683711,0.9555768,0.0005647578,0.005577599],"study_design_scores_gemma":[0.00001346801,0.00004193529,0.0001057768,0.00002739261,0.000005843006,0.0001179411,0.00001797947,0.3605689,0.001961866,0.6271218,0.009990197,0.00002686673],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.02732154,0.003200133,0.9539875,0.001022468,0.0004189298,0.00006083908,0.00007989896,0.0001327647,0.01377583],"genre_scores_gemma":[0.7046502,0.004696588,0.2723699,0.0008355973,0.001253742,0.000477712,0.0002676557,0.0004750275,0.01497354],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.001437355,"threshold_uncertainty_score":0.007554591,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01041929561470856,"score_gpt":0.2549391952873599,"score_spread":0.2445198996726514,"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."}}