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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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Molecular dynamics simulations of rapid hydrogen production from water using aluminum clusters as catalyzers

Fuyuki Shimojo1, Satoshi Ohmura, Rajiv K Kalia

  • 1Collaboratory for Advanced Computing and Simulations, Department of Computer Science, Department of Physics & Astronomy, University of Southern California, Los Angeles, California 90089-0242, USA.

Physical Review Letters
|April 7, 2010
PubMed

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