First-principles computational methods can be used to study the energy landscape for intercalation and diffusion barriers of materials and thus provide new insights regarding ion transport phenomena, and explain electrochemical characteristics. For example, the origin of the high rate properties of orthorhombic and monoclinic Nb2O5 was investigated using Monte Carlo simulations and showed that open channels in the network of quasi-2D NbOx effectively reduced the energy barrier for Li+ ion diffusion from one site to another83. These studies are also likely to provide fundamental insights regarding stress build-up and heat transfer due to phase transformations, and lead to the design of electrodes for high rates and low degradation, and enable high-yield, high-throughput manufacturing. For non-lithium-ion batteries and metal-ion capacitors, where the experimental database is more limited, use of computational techniques allows one to minimize the number of exploratory experiments and select material/ion combinations that offer the most promise.