Senja Dominique Barthel

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The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...

For large-scale screening studies there is a need to estimate the diffusion of gas molecules in nanoporous materials more efficiently than (brute force) molecular dynamics. In particular for systems with low diffusion coefficients molecular dynamics can be ...

We investigate properties of spatial graphs on the standard torus. It is known that nontrivial embeddings of planar graphs in the torus contain a nontrivial knot or a non-split link due to [2, 3]. Building on this and using the chirality of torus knots and ...

Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable, and it can also be obtained from the refined unit cell by a number of computational techniques. In this work, we assess the accurac ...

Senja Dominique Barthel

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DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field

On chirality of toroidal embeddings of polyhedral graphs

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

Towards an experimentally-accessible library of carbon schwarzites via zeolite-templating