18 citations · 48 across the 10 of their papers we have counts for
11 papers
Self-organized defect clustering and concentration-dependent vacancy diffusion in MoS
Aaron Flötotto, Benjamin Spetzler, Martin Ziegler +2
Sulfur vacancy migration has a crucial impact on electronic transport and the functional behavior of MoS-based devices such as memristors and memtransistors. According to recen…
Quantum nuclear and band-dispersion effects recover near-UV absorption in short-hydrogen-bonded organic crystals
Jonas Hänseroth, Max Großmann, Malte Grunert +4
Near-UV optical absorption is increasingly reported in hydrogen-bonded organic and biomolecular materials lacking aromatic or extended pi-conjugated chromophores, yet its microscop…
High-throughput screening and mechanistic insights into solid acid proton conductors
Jonas Hänseroth, Max Großmann, Malte Grunert +2
Proton-conducting solid acids could enable water-free operation of high-temperature fuel cells. However, systematic materials screening has, hitherto, been computationally prohibit…
Broken neural scaling laws in materials science
Max Großmann, Malte Grunert, Erich Runge
In materials science, data are scarce and expensive to generate, whether computationally or experimentally. Therefore, it is crucial to identify how model performance scales with d…
Large-scale cooperative sulfur vacancy dynamics in two-dimensional MoS2 from machine learning interatomic potentials
Aaron Flötotto, Benjamin Spetzler, Rose von Stackelberg +3
The formation of extended sulfur vacancies in MoS2 monolayers is closely associated with catalytic activity and may also be the basis for its memristive behavior. Nanosecond-scale…
Many-body perturbation theory vs. density functional theory: A systematic benchmark for band gaps of solids
Max Großmann, Marc Thieme, Malte Grunert +1
We benchmark many-body perturbation theory against density functional theory (DFT) for the band gaps of solids. We systematically compare four variants using…