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Quantum Chemical and Molecular Dynamics Study of the Coordination of Th(IV) in Aqueous Solvent

✍ Scribed by Réal, Florent; Trumm, Michael; Vallet, Valérie; Schimmelpfennig, Bernd; Masella, Michel; Flament, Jean-Pierre


Book ID
121487504
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
442 KB
Volume
114
Category
Article
ISSN
0022-3654

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Molecular dynamics simulations of clusters of Li q and Be 2q cations with up to 12 water molecules were performed calculating the particle trajectories using Hartree᎐Fock-derived forces. It was found that independent of the starting configuration tetrahedral clusters are obtained in less than 1 ps.