Area of Specialization
My current research encompasses the area of molecular simulation techniques. The methodologies are mainly Density Functional Theory (DFT), Molecular Dynamics (MD), Monte Carlo (MC), Kinetic Monte Carlo (KMC), Molecular Docking, and Nudged Elastic Band Method (NEB), in order to investigate fundamental properties of materials such as electronic properties, structural phenomena at nanoscale, kinetic pathways, reaction mechanism at atomistic scale and dynamic properties of various types of materials including ionic materials, composite materials, semiconductors, metals, biomolecules and polymers. Different types of softwares like Quantum Espresso, Gaussian, Gromacs, CP2K, Dmol3 are mostly used. Fortran, MatLab, Python based in-house codes are also used a part of the research.
My research work and publication details can be accessed online at my Google Scholar page.
https://scholar.google.co.in/citations?user=EAyYGcEAAAAJ&hl=en