Computational and Theoretical Chemistry

1. Computer simulations in the study of bulk and Interfacial Properties of Ionic Liquids, structure and dynamics of Deep Eutectic Solvents, interactions of small molecules, ionic liquids with membranes 2. Computational Design of Functional Materials - investigation of the energy conversion and transport processes in optoelectronic, photocatalysts, and spintronic materials, development of statistical models for in-silico designing and the discovery of efficient environment-friendly materials for targeted applications. 3. Molecular Dynamics and enhanced sampling simulations of physicochemical and biological processes, AI-ML in Chemistry