Heterogeneous catalysis involves catalysts and reactants existing in different phases, with reactions taking place on the catalyst’s surface, which enables high efficiency, reusability, and easy separation. Our interest in catalysis spans from the design of catalysts to uncovering their fundamental mechanisms and developing effective strategies using first principle. Our group primarily focuses on modeling heteroatom-doped (metal and nonmetal) nanostructures in 3D, 2D, and 0D forms for electro- and photocatalytic applications targeting various value-added conversions. Our research encompasses key reactions HER, OER, ORR, NRR, CO2RR, urea synthesis and  oxidation, and the production of diverse value-added chemicals vital for today’s world.

Homogeneous catalysis is a process in which the catalyst and the reactants are in the same phase. Because of the same phase, the catalyst interacts uniformly with the reactants at the molecular level, often leading to high selectivity and fast reaction rates. Our group studies a wide range of homogeneous catalysts, spanning from frustrated Lewis pairs (FLPs) to organometallic complexes. Our main focus is on exploring the catalytic properties of FLP systems for the activation of small molecules (CO₂, H₂O, H₂, etc.) and their catalytic conversion into various value-added products. We also investigate organometallic systems, proposing feasible reaction mechanisms and examining the effect of spin states on reaction efficiency. Along with computational modelling of homogeneous systems, we work closely with experimental groups to identify feasible reaction pathways and provide atomic-level insights into the underlying processes.

Energy harvesting and storage involve generating energy and retaining it for later use, ensuring reliability even when primary sources are unavailable. Our work focuses on the underlying kinetics of battery operation, which affect degradation, utility, and energy density. We model crystalline low-dimensional materials and study ionic transport through hopping barriers and probabilities using CI-NEB and AIMD. Complementary techniques; such as convex hull analysis, electron density mapping, voltage profiling, and electronic/phonon structure evaluation, along with defect and impurity studies via Monte Carlo simulations, provide further insight to improve efficiency and performance.

A quantum many-body system is made up of many interacting quantum particles, such as electrons, atoms, or spins, whose collective behavior cannot be understood from individual components. The exponentially growing Hilbert space and strong correlations give rise to emergent phenomena like superconductivity, magnetism, and super-fluidity, making these systems key to understanding phases of matter, quantum phase transitions, and exotic states in modern physics. We use advanced numerical methods, such as DMRG, TEBD, Exact Diagonalization, and Quantum Monte Carlo to study thermodynamical properties and emergent phenomena in quantum spin and charge systems across one and higher dimensions. These approaches help us explore how interactions, correlations, and quantum fluctuations shape complex phases of matter and drive transitions between them.

Quantum spin liquids are systems of quantum spins which are correlated but which evade long range magnetic ordering even at 0 K. The most important aspect of such systems is long-range entanglement, which gives rise to non-local excitation like spinons, which are fractional. These systems are particularly interesting because of their promise in fault tolerant quantum computing. We investigate new materials and lattices that gives rise to quantum spin liquids, using first-principles calculations combined with finite temperature Monte Carlo simulations. We work very closely with experimental groups working on frustrated magnetic materials, offering microscopic insight into observed exotic macroscopic phenomena.