{"id":"W1994381500","doi":"10.1016/j.procs.2011.04.127","title":"Solvation structure and gelation ability of polyelectrolytes: predictions by quantum chemistry methods and integral equation theory of molecular liquids","year":2011,"lang":"en","type":"article","venue":"Procedia Computer Science","topic":"Surfactants and Colloidal Systems","field":"Chemistry","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"National Research Council Canada; University of Alberta","keywords":"Solvation; Counterion; Acetonitrile; Aqueous solution; Electrolyte; Implicit solvation; Chemistry; Polyelectrolyte; Ion; Density functional theory; Dilution; Solvation shell; Thermodynamics; Physical chemistry; Computational chemistry; Polymer; Organic chemistry; Physics","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":[0.0002767507,0.0002545764,0.0002096731,0.0002905033,0.0001366923,0.0002033791,0.0003274251,0.0004158968,0.000484077],"category_scores_gemma":[0.0007795755,0.0001683061,0.0003422324,0.0001624377,0.0005020354,0.0004811598,0.0002117379,0.0004647448,0.000142585],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004664064,"about_ca_system_score_gemma":0.0002314321,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0009306566,"about_ca_topic_score_gemma":0.0004367635,"domain_scores_codex":[0.9999329,0.00001686556,0.000003421425,0.00001007435,0.00002970238,0.000006997621],"domain_scores_gemma":[0.9997738,0.0001314846,0.00003630241,0.00001665533,0.0000334473,0.000008273878],"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":[0.0001700099,0.0001275004,0.003228136,0.000305611,0.00004307692,0.000187512,0.0001888614,0.628475,0.3300424,0.01596403,0.0003559459,0.02091182],"study_design_scores_gemma":[0.000009236041,0.00003176138,0.0007607065,0.000004693413,0.000003969006,0.00002375195,0.000006413973,0.965456,0.031833,0.001666931,0.0001957586,0.000007727422],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8950667,0.001079178,0.1012284,0.0001777487,0.00001626965,0.00002091345,0.00008316524,0.0002202822,0.002107385],"genre_scores_gemma":[0.9823613,0.000586502,0.01613227,0.00001517069,0.000009505424,0.00003388674,0.0001258509,0.00002964342,0.0007058886],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0009306566,"threshold_uncertainty_score":0.003384054,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01480498859055704,"score_gpt":0.2528640759211347,"score_spread":0.2380590873305777,"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."}}