I am pursing my present research in areas related to condensed matter nanoscience, crystal structure, material properties, defects of various bulk structures porous materials and 2D layer materials (e.g. transition metal-dichalcogenides) as applicable to semiconductor materials and also their application as catalysis or photo-catalysts such as H2 evolution reactions, O2 reduction reactions and O2 evolution reactions on the surfaces of 2D layer materials. My current research is focused on the collaborative potential between Physical and Chemical Sciences, Materials Science and Engineering with Theoretical and Computational Science to investigate the new bulk structure and 2D layer materials, nanoporous materials, their structure, electronic properties and their potential applications in nanotechnology, and alkali-ion battery, renewable energy and various chemical reactions. I am interested in studying the detailed mechanism of the gas storage, gas separation, water purification and adsorption in the metal-organic frameworks (MOFs), covalent organic frameworks (COFs), porous coordination polymers (PCPs) using DFT, QM/MM and grand canonical Monte Carlo (GCMC) simulations, molecular dynamics (MD) simulations, material design for energy application. Currently, I am also working on transition metal intercalation in graphene, COFs materials to investigate their material properties and to design new materials which have many application in nano material science. I am highly interested in studying the electronic structure calculations of several kinds of MOFs, COFs, zeolites and organics molecules, design of new catalysis and their impact on the electrical properties, battery, renewable energy, chemical reaction mechanism, reaction pathways, using first-principles DFT methods and the most powerful quantum Monte Carlo (QMC) simulation techniques.

Theoretical and Computational Material Science, Material Design, Gas Storage, Capture and Separation in Metal-Organic Frameworks (MOFs) and Covalent Organic Frameworks (COFs), Application of MOFs, COFs and Zeolite materials, Polymerization reactions in the PCPs or MOFs using molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) simulations and Quantum Chemistry.