Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species |
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| Authors: | James D Kubicki Gary P Halada Prashant Jha Brian L Phillips |
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| Institution: | (1) Department of Geosciences, The Pennsylvania State University, University Park, 16802, PA, USA;(2) The Earth & Environmental Systems Institute, The Pennsylvania State University, University Park, 16802, PA, USA;(3) Department of Materials Science and Engineering, Stony Brook University, Stony brook> , 11794-2275 New York, USA;(4) Dept. of Geological Sciences, Stony Brook University, Stony brook, 11794-2275 New York, USA |
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| Abstract: | Background Quantum mechanical calculations were performed on a variety of uranium species representing U(VI), U(V), U(IV), U-carbonates,
U-phosphates, U-oxalates, U-catecholates, U-phosphodiesters, U-phosphorylated N-acetyl-glucosamine (NAG), and U-2-Keto-3-doxyoctanoate
(KDO) with explicit solvation by H2O molecules. These models represent major U species in natural waters and complexes on bacterial surfaces. The model results
are compared to observed EXAFS, IR, Raman and NMR spectra. |
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