Direct ab initio molecular dynamics of slow catalytic reactions can be prohibitive due to the poor scaling and long simulation time needed to accumulate sufficient statistics…
Interfacial restructuring plays a crucial role in materials science and heterogeneous catalysis. In particular, bimetallic surfaces often adopt very different composition and morphology compared to the bulk…
Molecular dynamics (MD) can be a powerful tool to explore the free energy landscape for catalytic reactions on heterogeneous catalysts and the dynamic restructuring of such complex interfaces…
Molecular dynamics (MD) can be a powerful tool to explore the free energy landscape for catalytic reactions on heterogeneous catalysts and the dynamic restructuring of such complex interfaces…