A comparative quantum mechanical charge field study of uranyl mono- and dicarbonate species in aqueous solution.

Abstract

A theoretical study of the structure and dynamics of the uranyl mono- and dicarbonate species in aqueous solution employing the quantum mechanical charge field-molecular dynamics (QMCF-MD) method is presented. The obtained structural and dynamical data were found to be in good agreement with several experimental data and theoretical investigations available… (More)
DOI: 10.1021/jp407179s

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