BITS Pilani

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Research Interest

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“True knowledge exists in knowing that you know nothing.” ... Socrates

Research Interest

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

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    An Institution Deemed to be University estd. vide Sec.3 of the UGC Act,1956 under notification # F.12-23/63.U-2 of Jun 18,1964

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