Computational Modelling of Metal-Organic Frameworks

DIPC Seminars

Rémi Pétuya, University of Liverpool, UK
Online seminar, Donostia International Physics Center
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Computational Modelling of Metal-Organic Frameworks Flexible metal-organic frameworks (MOFs) are a class of crystalline porous materials formed by coordination bonds between organic linkers and metal ions or clusters where the framework structure changes upon external stimuli. Their pore shape and chemistry can be adapted to suit process requirements in separation, sensing, storage and catalysis applications. Recent work on the design a family of flexible MOFs based on derivatized amino acid linkers will be discussed with a focus on the challenges of this type of materials for computational modelling. Finally, the role of databases in the acceleration of the design, applications and analysis of MOFs will be illustrated through a series of examples. Host: Andrés Arnau ZOOM: YouTube: