My research focuses on employing fundamental physics, materials science, and chemistry in conjunction with advanced computational tools to investigate materials for wide range of applications. My research is primarily focused on using density functional theory and molecular dynamics simulations, and developing kinetic Monte Carlo models to study and design diverse materials. I leverage these fundamentally different, yet complementary simulation methods to elucidate the underlying mechanisms that control the properties of materials, and lead to nanoscale materials design. My recent work entails the study of basic structure-property relationships at heterointerfaces, grain boundaries, surfaces, and solids of complex ceramic oxides, which have important applications in next-generation energy technologies such as fuel cells, batteries, catalysis, nuclear materials, etc. A vital aspect of the work is to comprehend the thermodynamics and kinetics of defects, and their interaction with structural anomalies.