RESEARCH

Research in Our Group

Our research, bridging fundamental and applied chemical sciences, is highly interdisciplinary and centers around the detailed understanding and utilization of noncovalent interactions. Our current focus is on uncovering the origins, characteristics, and consequences of weak intermolecular forces such as hydrogen bonding, halogen bonding, chalcogen bonding, pnictogen bonding, π-hole and σ-hole interactions.

On one hand, we explore how these interactions dictate the molecular assembly and crystal packing in a range of materials, including halogenated triazoles, heterocycles, and B–N systems. We investigate trimeric supramolecular motifs, polymorphism, and phase transitions in such systems to correlate macroscopic properties with their electronic and crystallographic features. This has led to the development of novel supramolecular frameworks and cocrystals with potential applications in molecular electronics and smart materials.

On the other hand, we design and analyze functional materials, such as photoactive CO-releasing molecules, employing quantum chemical tools. These are aimed at biomedical or catalysis-related applications, particularly where controlled gas delivery is required. Our studies also span the donor–acceptor duality in B₃N₃ systems, offering insights into molecular recognition and the modulation of interaction energies.

A strong emphasis is placed on electron density analysis, QTAIM, NCI, and electrostatic potential mapping, often combined with experimental crystallography to visualize and quantify these interactions. In collaboration, we also study the role of noncovalent interactions in catalysis and study biological systems as well. 

Overall, our work aims to correlate the structure–property relationships of bioactive and functional organic systems through a rigorous combination of theory and experiment, advancing the frontier of noncovalent interaction-driven design in chemical and biological systems.