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Energy landscapes of Zeolitic Imidazolate Frameworks (ZIFs)

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First Year PhD Report

Zeolitic imidazolate frameworks (ZIFs) are a class of porous materials with a vast potential to be employed in several exciting applications, including carbon sequestration. Given the comprehensive database of available framework topologies, possible structure modifications, and complex polymorphism, it becomes important to incorporate computational studies to understand their structures. We use the basin-hopping global optimisation technique to understand the structure from the potential energy surface. In this talk, I will be discussing our progress, including benchmarking of various potentials, pore metric calculations, and other interesting findings so far.

This talk is part of the Theory - Chemistry Research Interest Group series.

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