Research Interests

As a computational chemist specializing in chemical bonding and molecular orbital theory, my research immerse into understanding the intricate interplay of structure, bonding, and reactivity of especially metal complexes in bioinorganic systems. By probing the underlying electronic and energetic features, I aim to unravel fundamental chemical mechanisms and enable the precise modulation of geometrical structures to optimize performance of a particular system. This approach is pivotal for advancing applications such as catalytic processes, energy conversion, and storage devices. Utilizing cutting-edge density functional theory (DFT) methodologies, I investigate the electronic structure, predict spectroscopic and thermodynamic properties, and map out reaction pathways in molecular systems, providing valuable insights into their chemical behavior.

Academic Project :

Initially, I have worked on metal - organic frameworks (MOFs) also known as porous coordination polymers (PCPs), which represents a new class of porous crystalline solids. Based on their large pore volume, high surface area, permanent porosity and high thermal stability, these materials have wide range of applications like, catalysis, gas separation and storage, luminescence, electrical conductivity, etc. I worked primarily on  Zn - Metal based MOF during my M. Sc. project-work under the supervision of Prof. Prakash Kanoo. My topic was "Design and synthesis of a two dimensional (2-D) MOF of Zn - metal under normal conditions". We successfully synthesized the 2-D MOF of Zn - metal at normal reaction conditions.