Addressing the current demands of energy consumption requires a detailed knowledge of mechanistic aspects of electrochemical reactions in batteries, capacitors, fuel cells.

1. Modelling and developing rational design strategies of Electrical Energy Storage Systems (mainly Li, Na ion batteries), using First Principles simulations and Ab-initio Molecular Dynamics.

2. Studying phase stability, ion diffusion pathways and carrier mobilities along with host-guest interactions.

Our interest in catalysis usually spans from design of catalyst to identifying. the underlying working principles and strategies. Our theoretical studies are aimed at understanding how a catalyst works at the molecular level by identifying key intermediate Transition states and possible reaction pathways. We find different descriptors (d-band model, d-p or d-s band model), through which we identify the most stable reaction product through. kinetic and thermodynamic pathways.

1. Understanding the reactivity of Frustrated Lewis pairs for small molecule activation

1. We investigate the thermoelectric properties in different materials by tuning the thermoelectric power considering decoupling mechanism of charge.-heat and other quantities.

2. We have developed strategies to include electron-electron, phonon-phonon relaxation times which can be considered as descriptors. These can be calculated by knowing elastic constant (cβ) , deformation potential constant (Ecβ), , group velocity of phonon(vg) etc.

We are currently working on the singlet triplet excitations using Time Dependent Density Functional Theory for the various photoluminescence applications (Phosphorescence, Delayed Fluorescence). Percentage of charge transfer and/or local excitations, nature of transitions (n-𝜋*, 𝜋-𝜋*) in. these excitations are investigated from the NTO (Natural Transition orbital) analysis. Along with TD-DFT we use ZORA (Zeroth Order Regular Approximation) which is a perturbative method for calculating Spin-orbit coupling matrix element between singlet and triplet excited states, which gives.

Currently, Circularly Polarized Luminescent (CPL) materials have aroused extensive attention in optoelectronic worlds due to their numerous potential applications.  However, the significant advancement of CPL materials lies based on lanthanides-based complexes. But due to some disadvantages of lanthanides-complexes in terms of CPL efficiency, nowadays, more efforts have been devoted to the design of chiral organic molecules for their high quantum yield, easy structural modification, tunable emission wavelength, and so on.

Triplet harvesting of organic chromophores is considered as the most viable way to improve the efficiency of organic light emitting materials, though the stabilization of organic triplets under ambient conditions is difficult due to oxygen and vibrational quenching. Supramolecular approaches developed by our group lead to remarkable stabilization of triplets even in aqueous environments enabling applications in imaging and humidity sensors.

1. Bioinspired Fuel-driven Living and Transient Supramolecular Polymerization

Biological systems host complex adaptive networks with precise Spatio-temporal control, coupled with sophisticated functionality. In the recent past, our group has made significant inroads towards elucidating the synthetic strategies for the realization of these concepts in materials.

Since 2008, the underlying theme of our research lies at the interface between synthetic efforts on small molecules/polymers and macroscopic properties at the materials level, thus developing a supramolecular approach to bio-inspired organic and hybrid functional materials. The major objective is the improvements in the opto-electronic properties of π-conjugated systems via a supramolecular self-assembly approach.

• Slow dynamics and routes to structural arrest (glass transition, gelation, jamming, etc.) in supercooled liquids and other soft matter systems (colloids, gels, granular material).
• Mechanical properties of glasses and other amorphous solids, their yielding behaviour and memory effects.
• Routes to jamming in sphere packings and geometric aspects of jammed packings.
• Self assembly in soft matter, and inverse design of materials.
• Anomalous properties: liquid-liquid phase transition in network forming liquids.