**4. Conclusions**

In this chapter, we briefly introduced the application of the boron clusters that can be characterized by using DFT and MD simulations. We show that both methods are useful for simulating different physical and chemical properties of small boron clusters. Based on the intrinsic characteristic of the studied systems, several groups have used MD and/or DFT techniques to model boron clusters. They were employed to model boron cluster structures for a variety of applications including H2 storage, gas sensor, electrode, catalyst, and drug delivery. In some cases, MD and DFT were used to confirm the results of the experiment. The development of more precise nanoscale systems that can be more comparable to experimental conditions is required.
