Two-dimensional (2D) materials offer unique properties, very different from their bulk counterparts, due to their large specific surface area and quantum confinement in one direction, making them ideal for several nano-electronic, energy-conversion, chemical sensing, and biological applications. A major roadblock to the commercialization of 2D materials has been the lack of scalable large-area synthesis of high-quality flakes. Moreover, the majority of the more than 1000 2D materials predicted in the recent past are yet to be experimentally synthesized. In our previous work, we have shown that ab-initio simulations can be used to find substrates that energetically stabilize 2D materials, possibly allowing easier growth of these materials, as well as functionalize their structure and properties. Currently, we are studying the nucleation and growth of low-dimensional materials using multi-scale simulation and modeling. This work is being performed in close collaboration with experimental and theoretical groups across the country.