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.

Electronic Structure and Spectroscopy of Transition Metal Complexes

Establishing quantitative correlations between spectroscopic observables and the electronic as well as geometric structures of transition metal complexes necessitates high-level quantum chemical computations. My research focuses on the development and implementation of advanced computational methodologies to accurately describe electronic structure, spin-state energetics, and metal–ligand bonding characteristics, thereby extending the methodological and predictive capabilities of computational chemistry in transition-metal-based catalysis and spectroscopy.

Spin State Energetics

The quantitative prediction of spin-state energy splittings in transition metal complexes represents a persistent challenge in quantum chemistry. I explore and optimize computational frameworks based on contemporary approximate wavefunction correlation approaches to enhance both the accuracy and efficiency of spin-state energetics calculations.

Magnetic Properties and Spectroscopy

Spin-density–dependent properties play a pivotal role in characterizing open-shell transition metal systems. My work focuses on developing and validating robust first-principles computational protocols for the accurate and reliable prediction of spectroscopic and magnetic observables.

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.

Synthesized MOF :

Ball and stick model of synthesized MOF structure

Other Research Experiences :

1. (From Jan. 2017 to Jun. 2017)

I have worked as a Research Assistant in the development of fluorescent probes for the detection of metal ions and ROS, which are hazardous for the human body, project topic titled "Synthesis of Small Organic and Organometallic Molecules Useful in Detection of Metal Ions and Reactive Oxygen Species (ROS)" at Amity University, Noida (Utter Pradesh), India - 201301.

2. (From Jun. 2017 to Aug. 2019)

After that, I have worked as a Junior Research Fellow on a computational chemistry project titled "Understanding Mechanism of Energy Transfer in Photo-redox Catalyst and Its Applications in Catalytic Transformation Reactions" at Central University of Haryana, Mahendergarh (Haryana), India - 123031.