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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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A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics

Michail Stamatakis1, Dionisios G Vlachos

  • 1Department of Chemical Engineering, University of Delaware, Newark, Delaware 19716, USA.

The Journal of Chemical Physics
|June 14, 2011
PubMed

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