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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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Hydrogen Transfer in Energetic Materials from ReaxFF and DFT Calculations

Oleg V Sergeev1,2, Alexey V Yanilkin1,2

  • 1Center for Fundamental and Applied Research, Dukhov Research Institute of Automatics , P.O. Box 918, Moscow 101000, Russia.

The Journal of Physical Chemistry. A
|March 30, 2017
PubMed

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