{"id":"W2322368868","doi":"10.1021/ct300091w","title":"The Solvation Structure of Na+ and K+ in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations","year":2012,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":228,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Argonne National Laboratory; Natural Sciences and Engineering Research Council of Canada; National Science Foundation","keywords":"Solvation; Molecular dynamics; Ab initio; Chemical physics; Force field (fiction); Molecule; Chemistry; Polarizability; Ion; Ab initio quantum chemistry methods; Solvation shell; Water model; Computational chemistry; Physics; Quantum mechanics","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":[0.0002101092,0.0001386119,0.0002459406,0.00003836147,0.00009088157,0.00003107078,0.00007621073,0.00006654517,0.00002167849],"category_scores_gemma":[0.00003661215,0.00009061019,0.00006218101,0.00007315819,0.0001228264,0.000214039,0.00005233889,0.0002350277,2.962699e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00003476953,"about_ca_system_score_gemma":0.00001639683,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001223779,"about_ca_topic_score_gemma":3.060951e-7,"domain_scores_codex":[0.9990314,0.0001027998,0.0004309813,0.0001029984,0.0001513618,0.0001804467],"domain_scores_gemma":[0.9989909,0.0005861368,0.0001944316,0.00006284109,0.0001010878,0.00006462201],"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":[0.002033988,0.0003263735,0.009224142,0.00005464293,0.0004296181,0.00000272792,0.006511349,0.0275102,0.8700187,0.07106739,0.00002406435,0.01279677],"study_design_scores_gemma":[0.001273825,0.0001057709,0.0006601694,0.00007197796,0.0001061559,0.000005106003,0.0008352398,0.04651487,0.6232924,0.3269349,0.00001858974,0.0001810446],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9756446,0.0001646568,0.02383321,0.0001538516,0.00003195718,0.000074001,0.00006266066,0.000003855985,0.0000311319],"genre_scores_gemma":[0.9988984,0.000006878862,0.0007449372,0.00005850982,0.000194983,0.000001433886,0.00008281807,0.0000101078,0.00000188858],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2558675,"threshold_uncertainty_score":0.3694976,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009131206321248603,"score_gpt":0.249664042746677,"score_spread":0.2405328364254284,"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."}}