{"id":"W2089050990","doi":"10.1021/ct9000729","title":"Spatial Decomposition Analysis of the Thermodynamics of Cyclodextrin Complexation","year":2009,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Crystallization and Solubility Studies","field":"Materials Science","cited_by":25,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Institute for Nanotechnology; University of Alberta","funders":"","keywords":"Solvation; Partial molar property; Chemistry; Solvation shell; Decomposition; Molecular dynamics; Thermodynamics; Implicit solvation; Volume (thermodynamics); Molecule; Cyclodextrin; Computational chemistry; Molar volume; Physical chemistry; Aqueous solution; Organic chemistry; Physics","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":[0.0005783759,0.0003767779,0.0004331853,0.0006059844,0.0002841552,0.0004353883,0.0004451615,0.0002985527,0.0007878307],"category_scores_gemma":[0.000901585,0.0002694416,0.0009630453,0.0002657819,0.0007400623,0.000711722,0.0004903605,0.0005029974,0.0001411399],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006032946,"about_ca_system_score_gemma":0.0005307267,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001637914,"about_ca_topic_score_gemma":0.0007010445,"domain_scores_codex":[0.999833,0.00005575399,0.000009487569,0.0000213395,0.0000587122,0.00002164489],"domain_scores_gemma":[0.9995829,0.0001789387,0.00005036788,0.00005312461,0.0001023197,0.00003225399],"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":[0.00008568179,0.00007240904,0.001800329,0.0001445397,0.00006197774,0.0001278779,0.0001013053,0.8293635,0.06482849,0.08423726,0.0005580685,0.01861851],"study_design_scores_gemma":[0.000002060501,0.000005092733,0.0001396973,0.00000101076,0.000001624079,0.000006225589,0.000002915624,0.9940048,0.001703795,0.004013858,0.0001150281,0.000003939039],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.2189504,0.0005397014,0.7770775,0.0002789381,0.00005181252,0.0000496558,0.000085619,0.0002191856,0.002747342],"genre_scores_gemma":[0.9236615,0.0003517962,0.07400631,0.00006887136,0.00003639629,0.0001659342,0.00009291912,0.00009111539,0.001525163],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.001637914,"threshold_uncertainty_score":0.004377186,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01108443335382598,"score_gpt":0.2877636011803056,"score_spread":0.2766791678264797,"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."}}