{"id":"W1997633261","doi":"10.1063/1.3421542","title":"Structure and dynamics of the hydration shells of the Zn2+ ion from <i>ab initio</i> molecular dynamics and combined <i>ab initio</i> and classical molecular dynamics simulations","year":2010,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Spectroscopy and Quantum Chemical Studies","field":"Physics and Astronomy","cited_by":121,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Biological and Environmental Research; Basic Energy Sciences; Natural Sciences and Engineering Research Council of Canada; Office of Science; Simon Fraser University; Pacific Northwest National Laboratory; National Energy Research Scientific Computing Center; U.S. Department of Energy; Advanced Scientific Computing Research; National Science Foundation; University of Washington; Battelle","keywords":"Molecular dynamics; Extended X-ray absorption fine structure; Chemistry; Ab initio; Molecule; Solvation shell; Ion; Density functional theory; Ab initio quantum chemistry methods; Absorption (acoustics); Chemical physics; Computational chemistry; Absorption spectroscopy; Materials science; Physics; Solvation","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002230462,0.0003890015,0.0004706241,0.0004507111,0.0004311126,0.0004941961,0.0006583808,0.0004203977,0.00156262],"category_scores_gemma":[0.0005372853,0.000319911,0.0003977722,0.0004425175,0.0003992106,0.0003802008,0.0002791971,0.0004698911,0.0001862171],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001246332,"about_ca_system_score_gemma":0.00101535,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.009418433,"about_ca_topic_score_gemma":0.006688335,"domain_scores_codex":[0.9999213,0.00001002369,0.000003648247,0.00001593073,0.00003499792,0.00001398975],"domain_scores_gemma":[0.9998202,0.00005902939,0.00002038741,0.00001410558,0.00005786536,0.00002848574],"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":[0.0002267745,0.000127763,0.004172173,0.0001937692,0.00005919237,0.0001682327,0.0001552333,0.9445647,0.03747585,0.004161859,0.0007190053,0.007975375],"study_design_scores_gemma":[0.00003907723,0.00003040094,0.001217675,0.000007844859,0.000009832163,0.00001456732,0.00001862421,0.9920405,0.00569239,0.0005113799,0.0004059165,0.00001193475],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9799968,0.000225601,0.0143189,0.0001206675,0.00002157916,0.00003312433,0.0006329165,0.0002952653,0.004355107],"genre_scores_gemma":[0.9840179,0.0002266998,0.01384561,0.00003109494,0.000007352699,0.00006988292,0.0008947552,0.00008635432,0.0008203085],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.009418433,"threshold_uncertainty_score":0.01872724,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.003376314067182672,"score_gpt":0.2110327256081777,"score_spread":0.207656411540995,"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."}}