Structure and dynamics of the UO +2 ion in aqueous solution: an ab initio QMCF-MD study
Abstract
The quantum mechanical charge field molecular dynamics (QMCF-MD) framework was applied in a simulation of the
* Corresponding authors
a
Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck, Innrain 52a, A-6020 Innsbruck, Austria
E-mail:
Bernd.M.Rode@uibk.ac.at
Fax: +43-512-507-2714
Tel: +43-512-507-5160
The quantum mechanical charge field molecular dynamics (QMCF-MD) framework was applied in a simulation of the
R. J. Frick, T. S. Hofer, A. B. Pribil, B. R. Randolf and B. M. Rode, Phys. Chem. Chem. Phys., 2010, 12, 11736 DOI: 10.1039/C003169K
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