Our group focuses on advancing the fundamental understanding of minerals and materials at the atomic scale through state-of-the-art computational approaches. By integrating quantum mechanical simulations, molecular dynamics, and high-performance computing, the group investigates the physical and chemical behavior of minerals under a wide range of conditions, from Earth’s surface to deep planetary interiors. We used to study the physical, mechanical properties in natural minerals through electronic structure calculations. Our group also focuses upon vibrational properties to understand materials' behaviour under extreme conditions alike deep Earth and terrestrial planets. Our research also deals with new superhard and superconducting materials discovery and their characterization.