I am a PhD graduate from Indian institute of technology Roorkee, starting my career in Computational Materials science.

Originally from India, I moved to Roorkee to pursue my passion for engineering, earning a Ph.D. in Mechanical Engineering from the Indian Institute of Technology Roorkee. My doctoral research focused on atomistic simulations of multi-elemental alloys, where I uncovered fundamental insights into their shock resistance, fracture mechanics, and deformation behavior under extreme conditions. Building on this, I now leverage molecular dynamics (MD) to simulate materials under Earth’s inner core conditions—pressures exceeding 300 GPa and temperatures surpassing 5,000 K—to decode phase transitions and defect dynamics in iron-nickel alloys, with implications for geophysics and planetary science.

My postdoctoral work at University of Tokyo expanded my toolkit to include high-throughput screening of metal-organic frameworks (MOFs) for CO2 capture, combining density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulations. Using Python’s Atomic Simulation Environment (ASE)**, I automate workflows to analyze adsorption isotherms, pore geometry effects, and selectivity metrics, aiming to design scalable solutions for carbon sequestration.

Globally, my research spans molecular dynamics (LAMMPS, ASE), quantum mechanics (VASP), and data-driven materials discovery.These projects and skills reflect my commitment to bridging computational innovation with sustainability challenges, from clean energy to eco-friendly material design.

Beyond the lab, I am an avid runner—a discipline that mirrors my approach to research: persistence, focus, and the drive to push boundaries. My mornings often start with a run, a ritual that clears my mind for tackling complex simulations or mentoring students. I also cherish travel, having presented my work in the U.S., Japan, and Europe, and I strive to visit new countries to broaden my perspective on global scientific challenges.

Today, I aim to pioneer computational frameworks that address urgent planetary issues, whether through MOF-based carbon capture technologies or decoding geophysical phenomena via extreme-condition MD. Equipped with expertise in Python scripting, ASE-driven automation, and collaborative problem-solving, I thrive at the intersection of curiosity, computation, and global impact.