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Abstract
Computational simulations are a very important tool for studying the nanoworld. In this article we review some research lines that we have developed using computational simulations based on the density functional theory (DFT), and we also present some recent results. In particular, we show how we can use the DFT to study chemical reactions in two-dimensional systems with possible applications in the new developing field of molecular electronics or moletronics, and the formation of manganese nitride nanostructures with magnetic properties that can make them useful in spintronics. © 2017. Acad. Colomb. Cienc. Ex. Fis. Nat.References
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