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Nanoparticles of platinum, palladium, copper and other metals play a central role in industrial catalysis and span applications as diverse as fuel cells and automotive catalysts. The size of industrially relevant nanoparticles can vary from hundreds to several thousand atoms. Simulations with classical force fields can be used to investigate nanoparticles of these sizes and to explore their structures. However, in order to computationally investigate the chemical reactions that can take place…
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