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Computer simulations are an attempt to simulate a digital representation of a system using computers and computer programs, based on the known laws of mathematics, physics and chemistry. While computer modeling and simula-tions have many applications across various fields and industries (for example weather forecasts and tornado or fire warnings), they play an important part in constructing mathematical models that can be used in engineering, chemistry, physics as well as material science. This allows us to analyze systems before they are even built or applied. With the aid of simulations we can observe sys-tems on an atomic scale and therefore develop a better fundamental under-standing of how and why systems work the way they do.

This allows us to come up with new innovations that can further improve the current levels of knowledge and technology. The modeling and simulating of nanostructures plays an important role in unlocking and discovering funda-mental properties and understanding reaction mechanisms.