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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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Kinetic-quantum chemical model for catalytic cycles: the Haber-Bosch process and the effect of reagent concentration

Sebastian Kozuch1, Sason Shaik

  • 1Institute of Chemistry and The Lise Meitner-Minerva Center for Computational Quantum Chemistry, Givat Ram Campus, Jerusalem 91904, Israel. kozuchs@yfaat.ch.huji.ac.il

The Journal of Physical Chemistry. A
|June 10, 2008
PubMed

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