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Senja D. Barthel on Muck Rack

Senja D. Barthel

As seen in: Nature, Cell Press
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Articles

Thermal transport mechanisms in ZIFs - Nature Communications

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By Xiaoqi Zhang, Senja D. Barthel, Yutao Li
| Nature Verified
Abstract Zeolitic imidazolate frameworks (ZIFs), a subclass of metal-organic frameworks (MOFs), exhibit tunable thermal conductivity, which is crucial for applications such as gas adsorption, catalysis, and energy storage. Despite its significance, thermal conductivity in MOFs remains less explored compared to other key performance indicators. In this work, we investigate the thermal transport properties of 196 ZIF structures with diverse net topologies and organic linkers.
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Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

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By Melania Kozdra, Senja D. Barthel, Amber Mace
| dx.doi.org
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Theory Comput. 2023, XXXX, XXX RETURN TO ARTICLES ASAPPREVDynamicsNEXT , , Berend Smit Institut des Sciences et Ingénierie Chimiques, Valais, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, Sion CH-1951, Switzerland , , and * Cite this: J. Chem. Theory Comput. 2023, XXXX, XXX .
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SELFIES and the future of molecular string representations

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By Mario Krenn, Qianxiang Ai, Senja D. Barthel, Vrije Universiteit Amsterdam
| Cell Press Verified
Furthermore, metal complexes are characterized by a wide range of coordination geometries with coordination numbers in the range of 2–16. The structural motif assumed is often dictated by electronic ligand field (LF) effects rather than steric repulsion, as in the widely used VSEPR model applicable to main group chemistry.
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