Hello, welcome to my website! I, Srimanta Pakhira, am working as an Assistant Professor in the Discipline of Physics and a Ramanujan Faculty Fellow in the Disciplines of Metallurgy Engineering and Materials Science, Indian Institute of Technology (IIT) Indore, Simrol Campus, Khandwa Road, Indore, MP, India.
My research interests involve in Computational Materials Science & Materials Engineering, and Condensed Matter Nanoscience. Computational methods play a central role in many materials studies and will only become more pervasive as computer power advances in the decades ahead. I am engaged in the application of the computational methods to compute the atomic, electronic structure, electronic or material properties of various 2D layer and bulk porous materials. Recent applications include materials for electronic applications, nano-electrochemistry, nanotechnology, gas storage & separation, gas adsorption, renewable energy, alkali-ion battery, chemical reactions, photo-catalysis and energy. In particular, I am interested in interdisciplinary (i.e. science and engineering) research which is focused on the monolayer and few layer materials (i.e. graphene, MoS2) for electronics, NEMS and energy applications.
I am also pursing my present research in areas related to defects of nano-porous materials and 2D layer structure materials (e.g. transition metal-dichalcogenides, monocalcogenides, graphene, hexagonal boron nitride, carbon nanotube, etc.) also their various applications. My current research is focused on the collaborative potential between Physical & Chemical Sciences, Materials Science & Engineering, and . I am interested in studying the detailed mechanism of the carbon dioxide & carbon monoxide capture, water purification and adsorption in porous metal-organic frameworks (MOFs), covalent organic frameworks (COFs), zeolite, porous coordination polymers (PCPs) using DFT, QM/MM and grand canonical Monte Carlo (GCMC) simulations, molecular dynamics (MD) simulations, material design for clean and green 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 working on 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, H2 and O2 evolution reactions (HER and OER), O2 and CO2 reduction reactions and new novel catalysts for HER, OER and ORR, chemical reaction mechanism, reaction pathways using first-principles DFT/DFT-D methods and the most powerful quantum Monte Carlo (QMC) simulation techniques.
I am open to any scientific collaborations from theory or experimental research groups and from industry as well.