Computational Materials Chemistry
Here, the session covers theoretical modeling of advanced materials using computational tools. Topics include nanostructures, 2D materials, and hybrid organic–inorganic systems. Attendees will learn about electronic band structure, conductivity, and stability predictions. The role of theory in designing energy-storage and optoelectronic materials will be emphasized. Case studies include graphene, perovskites, and battery electrodes. Multiscale modeling approaches will also be featured. This session drives materials discovery through physical and theoretical chemistry.
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