• Density functional theory-based codes: CASTEP, VASP• Ab Initio crystal structure prediction (USPEX)• “Free Energy” method for studying surface reactions• Ab Initio (DFT based) Molecular Dynamics • Python, C++, MATLAB and shell scripting. • Skilled in managing Linux-based HPC architectures• Able to work independently in all phases i.e. planning, execution, analysis and manuscript writing for projects that align with primary research interest. Comfortable working in group settings. Have extensive experiences in collaborating with experimentalists in diverse fields.• Worked closely with graduate colleagues and trained them to execute group projectsLinks:https://orcid.org/0000-0002-9864-0692 https://www.scopus.com/authid/detail.uri?authorId=55558019500https://scholar.google.co.in/citations?user=b_jkD6IAAAAJ&hl=en