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The MOFdynamics project focuses on improving the theoretical modeling of metal-organic frameworks (MOFs) through advanced computational methods. By simulating excited-state molecular dynamics and calculating X-ray spectra, it aims to enhance the understanding and design of these materials for various applications in ch…
The success of metal-organic frameworks (MOFs) is rooted in their structural flexibility enabling limitless possibilities for topology design and applicability.
An exhaustive synthesis for potential candidate screening is however tedious and inefficient with regard to material consumption and human resources.
Theoretical approaches have thus become indispensable for the simulation and prediction of electronic and structural properties.With the project ''MOFdynamics'', we will make a contribution…
UNIVERSITAT ZURICH
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