# Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species

@article{Kubicki2009QuantumMC,
title={Quantum mechanical calculation of aqueuous uranium complexes: carbonate, phosphate, organic and biomolecular species},
author={James D. Kubicki and Gary Halada and Prashant K. Jha and Brian L. Phillips},
journal={Chemistry Central Journal},
year={2009},
volume={3},
pages={10 - 10}
}
BackgroundQuantum 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… Expand
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