About Us

Our research area is mainly focused on the theoretical and computational investigation of systems ranging from molecules to materials, with applications spanning physics, chemistry, materials sciences, engineering and a few aspects of biological processes. We primarily focus on key challenges related to energy storage, conversion and harvesting. Our work spans processes such as light-to-electricity conversion (photovoltaics), heat-to-electricity conversion (thermoelectrics), and energy storage through advanced metal-ion batteries and supercapacitors. We investigate homogeneous and heterogeneous catalytic processes for the production of value-added products, along with photochemical and photophysical processes aimed at value-added chemical conversions and optoelectronic applications. These studies aim to uncover fundamental mechanisms and support the design of advanced functional materials. Another aspect of our work involves the design and analysis of quantum magnetic (e.g. quantum spin liquid, frustrated and entangled systems) and topological materials and use their robust application for designing thermoelectric materials. We also work on novel organic and inorganic chemical reactions with potential industrial and environmental applications. Additionally, we are actively engaged in the study of quantum many-body systems, investigating both equilibrium and non-equilibrium regimes through the development of new computational techniques to deepen our understanding of complex quantum phenomena. Our recent focus includes artificial intelligence (AI) and machine learning (ML) modeling of materials to explore and predict all the key factors with focus on developing comprehensive datasets. Alongside our theoretical and computational modeling, we collaborate closely with experimental research groups to gain microscopic and atomic-level insights of the experimental systems. This synergy enhances the understanding of observed phenomena and generates hypotheses that can guide and inspire experimental directions. Our interdisciplinary approach bridges fundamental and applied sciences for addressing critical global challenges.

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