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Senja Dominique Barthel

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Related publications (12)

Please note that this is not a complete list of this person’s publications. It includes only semantically relevant works. For a full list, please refer to Infoscience.

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

Berend Smit, Senja Dominique Barthel, Amber Kashan Mace

We present an efficient method to compute diffusion coefficients of multiparticle systems with strong interactions directly from the geometry and topology of the potential energy field of the migrating particles. The approach is tested on Li-ion diffusion ...

Amer Chemical Soc2023

Energy-based descriptors for photo-catalytically active metal–organic framework discovery

Ivano Tavernelli, Gloria Capano, Berend Smit, Senja Dominique Barthel, Maria Fumanal Quintana

Metal–organic frameworks (MOFs) consist of metal nodes that are connected by organic linkers. They are thus highly chemically tunable materials given the broad range of potential linkers and nodes that can be chosen for their synthesis. Their tunability ha ...

Royal Society of Chemistry2020

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

Laurent Alexis Clément Vannay, Anne-Clémence Corminboeuf, Berend Smit, Senja Dominique Barthel, Amber Kashan Mace, Benjamin André René Meyer

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 ...

2019