Our research centers on developing theoretical concepts and using computational methods to understand the principles that control the behavior of nano materials. We are recently focused on designing and predicting novel materials for energy applications. Examples of the ongoing research include modeling metal/organic hybrid interfaces, designing nanocapacitors using layered materials, investigating inter-layer excitons in van der Waals heterostructures, designing materials for CO2 capture, and tuning the chemical reactivity of alkali activated materials with the aim of reducing greenhouse gas emissions.