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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Car-Parrinello molecular dynamics study of the uranyl behaviour at the gibbsite/water interface

Sébastien Lectez1, Jérôme Roques, Mathieu Salanne

  • 1Institut de Physique Nucléaire d'Orsay, Université Paris-Sud, CNRS UMR 8608, 15 rue Georges Clémenceau, Bâtiment 100, 91406 ORSAY Cedex, France.

The Journal of Chemical Physics
|October 23, 2012
PubMed

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