ABSTRACT: Are we ready for the next step in the energy revolution? Unresolved issues in the energy field range from finding optimal green energy sources, to storing and recovering energy, to reducing environmental impact and to improving the efficiency of systems. In this talk, I am excited to propose alternative perspectives and solutions to energy problems. The two distinct research areas I will talk about include multifunctional two-dimensional materials and their interactions at surfaces, and high-throughput Quantum Monte Carlo simulations for energy applications. Multi-scale computational simulations are used to improve current materials and develop better ones.