Research
The MMMD group focuses on integrating fundamental physics, materials science, and chemistry in conjunction with state-of-the-art computational tools to investigate materials for wide range of applications.
The group leverages fundamentally different, yet complementary atomistic simulation methods to elucidate the underlying mechanisms that control the properties of materials, and use this knowledge to design novel materials at the nanoscale. Group’s recent focus is on (i) Structure-property relationships at heterointerfaces, grain boundaries, surfaces, and solids of complex ceramic oxides for applications in fuel cells, batteries, catalysis, and nuclear materials. (ii) Study of basic composition-property relationships in High Entropy Alloys. (iii) Probing the fundamental role of metal oxide surfaces for CO2 capture and sequestration.
