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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 simulation of liquid formic acid

I Bakó1, J Hutter, G Pálinkás

  • 1Chemical Research Center, Hungarian Academy of Sciences, H-1525 Budapest, Hungary. baki@chemres.hu

The Journal of Physical Chemistry. A
|February 10, 2006
PubMed

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