{"id":"W2335250867","doi":"10.1021/ct400296w","title":"Relative Free Energies for Hydration of Monovalent Ions from QM and QM/MM Simulations","year":2013,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":66,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"QM/MM; Ion; Physics; Molecular dynamics; Chemistry; Statistical physics; Computer science; Computational chemistry; Quantum 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00009370205,0.00007052537,0.0001660361,0.00002415186,0.0000556228,0.00001848508,0.00003978385,0.00002875755,0.00003455524],"category_scores_gemma":[0.00005590872,0.00005578804,0.00005700754,0.00003980208,0.00007480801,0.0002011706,0.00002523495,0.00008011665,2.345442e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000008437406,"about_ca_system_score_gemma":0.000009111841,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001117863,"about_ca_topic_score_gemma":1.20499e-7,"domain_scores_codex":[0.9994873,0.00003127701,0.0002762406,0.00007229725,0.00007039759,0.00006245719],"domain_scores_gemma":[0.9986575,0.0009026909,0.0002320062,0.0000363759,0.0001342365,0.00003717227],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0003382598,0.0002149601,0.002459995,0.00002587291,0.0004339514,1.540806e-7,0.001809935,0.002318857,0.7003616,0.2765793,0.0004494922,0.01500762],"study_design_scores_gemma":[0.0005735297,0.00006207493,0.0008480161,0.00003169777,0.0000629877,4.024023e-7,0.0003381662,0.006040048,0.1964178,0.7955475,0.00002215524,0.00005565049],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8990569,0.0002112188,0.1002578,0.000196028,0.00003312392,0.00007598552,0.00002698125,0.000002848264,0.0001391467],"genre_scores_gemma":[0.9961904,0.00000713178,0.003599113,0.00001565324,0.0001556039,0.000004393989,0.0000165688,0.00000408977,0.000007090339],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.5189682,"threshold_uncertainty_score":0.227497,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01068208869564368,"score_gpt":0.26842810445416,"score_spread":0.2577460157585164,"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."}}