Fabian Schwarz

We've got ISSUES. Literally.

We scraped >100k special issues & over 1 million articles to bring you a PISS-poor paper. We quantify just how many excess papers are published by guest editors abusing special issues to boost their CVs. How bad is it & what can we do?

arxiv.org/abs/2601.07563

A 🧵 1/n

Lattice Oxygen Exchange Pathways in Nickel–Iron Metal–Organic Framework-Based Oxygen Evolution Electrocatalysts http://dx.doi.org/10.1021/acsami.5c12947

Lattice Oxygen Exchange Pathways in Nickel–Iron Metal–Organic Framework-Based Oxygen Evolution Electrocatalysts The oxygen evolution reaction (OER) is crucial for electrofuel production. Metal–hydroxide organic frameworks (MHOFs), a subset of metal–organic frameworks with oxyhydroxide-like layers interconnected...

A big effort to better understand lattice oxygen exchange and oxygen evolution reaction in Ni-Fe MHOFs. Vibrational mode calculations supplement the experimental Raman Spectra, helping to eluciadte the proposed reaction mechanism. #chemsky #compchemsky pubs.acs.org/doi/10.1021/...

pylimer-tools Documentation Test Coverage of Python Code C++ Code Coverage Test Coverage Tests PyPI version Downloads Welcome to pylimer-tools, a comprehensive Python library for working with bead-spring polymer systems and f...

genietim.github.io/pylimer-tools/

Tim developed a python package which includes a variety of tools for coarse-grained polymer simulations. It includes network generation, fast implementations for determining shear moduli and normal mode analysis as well as analysis of (MD) simulation output. #compchemsky
doi.org/10.5334/jors...

Vibrational Water Dynamics in Sodium-Based Prussian Blue Analogues The Prussian blue analogues (PBAs) Na2-xFe[Fe(CN)6]·z H2O (x,z = 0–2) exhibit many phase transitions as a function of the sodium and water content, which involves large volume changes that can negativ...

To elucidate where the water and sodium are located, Ida did some inelastic neutron scattering, comparing it with simulated spectra.

#chemsky

Vibrational Water Dynamics in Sodium-Based Prussian Blue Analogues | The Journal of Physical Chemistry C pubs.acs.org/doi/10.1021/...

Underlines the importance of publishing and "reusing" good large datasets.

Based on my experience, only fine-tuning foundational models and ignoring the computational cost of the foundational model (training + trading data + test data), one can save a lot of computational resources. Training from ground up & building training and test set is very "expensive", however.

Microsoft released their DFT functional with chemical accuracy. It (or some other model) might be used to generate training data instead of CC.

Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline Solids We present a method for large-scale DFT-based screening of ion diffusion in crystalline solids. This is accomplished by extending the Ionic TuTraSt method to sample the potential energy surface by usi...

Hannes' manuscript about our methodology to study ion diffusion in crystalline solids has just been published. The interaction of the ions with the framework can in principle be calculated at any level of theory. #compchem #compchemsky doi.org/10.1021/acs....

Materials Science: @underthemicroscope.bsky.social

In German: @realscientists.de , English account @realscientists.bsky.social seems inactive.

Great work from Nensi and all other co-authors mapping out a wide range of stoichiometries and combining insights from experiment with those from MD simulations! #chemsky #matsky #compchem

Pressure, precarity and paucity; the existence of the postdoc Preprints in Motion · Episode

While the title is "...; the existence of the postdoc", @jacoates.bsky.social discusses many of academia's problems. The least we can do is bring it up again and again.
open.spotify.com/episode/1iv8...

So sieht das Maskottchen «Lumo» des ESC 2025 aus Das Maskottchen des Eurovision Song Contest (ESC) 2025 in Basel heisst «Lumo» und ist ein Herzchen auf zwei Beinen mit feurig-rotem Haarbusch.

ESC's mascot LUMO is something for #chemsky

So sieht das Maskottchen «Lumo» des ESC 2025 aus www.watson.ch/!233664186

CO2 Conversion in Cu–Pd Based Disordered Network Metamaterials with Ultrasmall Mode Volumes Plasmons can drive chemical reactions by directly exciting intramolecular transitions. However, strong coupling of plasmons to single molecules remains a challenge as ultrasmall mode volumes are required. In the presented work, we propose Cu–Pd plasmonic network metamaterials as scalable platforms for plasmon-assisted catalysis. Due to the absence of translational symmetry, these networks provide a unique plasmonic environment featuring a large local density of optical states and an unparalleled density of hotspots that effectively localizes light in mode volumes V < 8 × 10–24 m3. Catalytic performance tests during CO2 conversion reveal production rates of up to 4.3 × 102 mmol g–1 h–1 and altered reaction selectivity under light illumination. Importantly, we show that the selectivity of the catalytic process can be tuned by modifying the network’s chemical composition, offering a versatile approach to optimize reaction pathways.

🚨Check out our latest publication in @NanoLetters!

@Jelena_Wohlwend and @Oliverwipf present Cu-Pd disordered network #metamaterials as a scalable platform for plasmonic catalysis.

👉 doi.org/10.1021/acs....

@ethzurich.bsky.social @cenmag.bsky.social

Wenn es Forschungsideen sind, finde ich das ganz gut. Bin auch schon Jahre später auf Ideen von Kollegen oder vom Supervisor zurückgekommen. Natürlich muss man das dann auch so kommunizieren, dass man nicht erwartet, dass diese Idee jetzt sofort (oder überhaupt irgendwann) umgesetzt wird.

Image taken this afternoon in Uppsala. The river Fyris and a little snow in the foreground, Uppsala Cathedral and the moon in the background.

A winter afternoon in Uppsala.

Sunrise over the river Fyris in Uppsala with a nice red shine.

Sunrise over the river Fyris in Uppsala with a nice red shine

Sunrise in Uppsala.

Understanding Mobile Particles in Solid-State Materials: From the Perspective of Potential Energy Surfaces The structure and dynamics of a material are essentially determined by the complex combination of potential energy landscapes experienced by the individual atoms in the system. In turn, valuable infor...

Our perspective on how the potential energy surface can aid in the understanding of diffusion in solid-state materials has just been published in Chemistry of Materials. #chemsky #compchemsky doi.org/10.1021/acs....

Fin kväll i Uppsala. #AlltLjusPåUppsala