My research interests include assessing gas storage, sensing and electro-catalytic properties of nanoparticles, metallacarboranes and surfaces, using density functional theory (DFT) in combination with continuum thermodynamics and micro-kinetic modeling.
I would also like to work more on defects in semiconductors, analyzing optoelectronic and vibrational properties of 2D materials under strain. I have major interests in solid state physics and inorganic chemistry, and work well with softwares like, Quantum Espresso, VASP (including GW and hybrid functionals, VASPsol), ASE, Gaussian, Phonopy, Molecular Dynamics, CASINO (Quantum Monte Carlo), WIEN-2K and BoltzTraP. I like practicing my coding skills in scientific programming languages like Python, MATLAB, and FORTRAN 90.
Research Interests Keywords
Materials Simulation and Modelling