{"id":"W2986174690","doi":"10.1016/j.cplett.2019.136931","title":"Thermodynamic, kinetic and structural investigation of the catalytic role of some protic solvents on the proton transfer reaction in hydantoin: Density functional theory study","year":2019,"lang":"en","type":"article","venue":"Chemical Physics Letters","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":4,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"Childhood Cancer Canada; Universidad Autónoma de Madrid; King Abdulaziz University","keywords":"Hydantoin; Chemistry; Catalysis; Intermolecular force; Density functional theory; Molecule; Reaction rate constant; Proton; Kinetic energy; Kinetics; Physical chemistry; Reaction rate; Computational chemistry; Thermodynamics; Organic chemistry","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001079313,0.0001236039,0.0001644038,0.0000125847,0.00002899624,0.000006883057,0.0001403857,0.00004041238,0.00001129227],"category_scores_gemma":[0.00001700879,0.00007491781,0.00006471502,0.00008272715,0.0002172034,0.00007136591,0.00003280731,0.0002540888,0.000001400564],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004276083,"about_ca_system_score_gemma":0.00001645627,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00003574838,"about_ca_topic_score_gemma":0.000001531265,"domain_scores_codex":[0.9991689,0.00004519948,0.0002045787,0.0002004332,0.0002615525,0.0001193098],"domain_scores_gemma":[0.9995207,0.0001043375,0.00007978753,0.0002539629,0.00001838384,0.00002279974],"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":[0.00007952058,0.00008124107,0.03921371,0.0001291264,0.00002640181,2.025767e-7,0.0003711742,0.00002578509,0.9591162,0.0007257437,0.000002319777,0.00022859],"study_design_scores_gemma":[0.0005087933,0.00001455326,0.1092518,0.0001157025,0.00002401527,0.000001078998,0.0001234466,0.001106272,0.8805369,0.00823681,3.205239e-7,0.00008031541],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9990616,0.000008909878,0.000003461909,0.0002376612,0.00003003937,0.000594504,0.000005315478,0.000007498115,0.00005103102],"genre_scores_gemma":[0.9997677,6.043272e-7,0.000001634455,0.0001187034,0.00004829602,0.00003534773,0.000007456795,0.00001258984,0.000007651703],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.07857931,"threshold_uncertainty_score":0.3055059,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008022318716124195,"score_gpt":0.1869119320779153,"score_spread":0.1788896133617911,"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."}}