{"id":"W2331068653","doi":"10.1021/ac200010u","title":"Revealing Equilibrium and Rate Constants of Weak and Fast Noncovalent Interactions","year":2011,"lang":"en","type":"article","venue":"Analytical Chemistry","topic":"Molecular Junctions and Nanostructures","field":"Engineering","cited_by":57,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Ottawa","funders":"","keywords":"Chemistry; Non-covalent interactions; Reaction rate constant; Equilibrium constant; Computational chemistry; Chemical physics; Physical chemistry; Molecule; Kinetics; Organic chemistry; Hydrogen bond; Classical mechanics","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":[0.001400117,0.0009086144,0.0005238985,0.0007808886,0.0002843365,0.000769529,0.0007162789,0.0006622248,0.0009006844],"category_scores_gemma":[0.003780684,0.0004534387,0.0003974769,0.0004469265,0.0005474954,0.001540784,0.0004708691,0.001604223,0.0005211711],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007840942,"about_ca_system_score_gemma":0.0006200218,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001419054,"about_ca_topic_score_gemma":0.001246206,"domain_scores_codex":[0.9988526,0.0001395,0.00007090899,0.0004628157,0.0003159438,0.0001581896],"domain_scores_gemma":[0.998073,0.0009289595,0.00043241,0.0001371543,0.0003246115,0.0001038729],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001604896,0.00005789584,0.003013587,0.0002832492,0.0000693966,0.00007637616,0.0001217923,0.0009615372,0.9771196,0.002247309,0.0001449712,0.0157437],"study_design_scores_gemma":[0.00001176905,0.0001434669,0.006110277,0.00001870244,0.00005847614,0.000154676,0.00005767496,0.01314258,0.9767171,0.001112521,0.0024232,0.00004959466],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.725015,0.01004796,0.2579701,0.0002946749,0.0001368127,0.0002029759,0.0006575329,0.0005880671,0.005087043],"genre_scores_gemma":[0.9500605,0.004228963,0.04218577,0.0001503961,0.00003044875,0.000281364,0.0004172467,0.00008125584,0.002563835],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001419054,"threshold_uncertainty_score":0.007404566,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01411442484349951,"score_gpt":0.2240550751454039,"score_spread":0.2099406503019044,"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."}}