507 citations
- University of FreiburgDE24 papers
- Karlsruhe Institute of TechnologyDE9 papers
- University of CambridgeGB3 papers
- Arizona State UniversityUS2 papers
- Innovation Cluster (Canada)CA2 papers
- Technical University of MunichDE2 papers
- Technische Universität DarmstadtDE2 papers
- Technische Universität DresdenDE2 papers
- University of BergenNO2 papers
- University of ViennaAT2 papers
- Applied Materials (Germany)DE1 paper
- Asia UniversityTW1 paper
48 papers
High-Throughput-Screening Workflow for Predicting Volume Changes by Ion Intercalation in Battery Materials
Aljoscha Felix Baumann, Daniel Mutter, Daniel F. Urban +1
Mechanical stresses and strains developing locally within the microstructure of active ion-battery-electrode materials during charge-discharge cycles can compromise their long-term…
Ab-initio force prediction for single molecule force spectroscopy made simple
Pooja Bhat, Wafa Maftuhin, Michael Walter
Bond rupture under the action of external forces is induced by temperature fluctuations. We show that measured forces from single molecule force spectroscopy experiments can be pre…
Atomic diffraction by patterned holes in hexagonal boron nitride: a comparison between semi-classical and quantum computational models
Eivind Kristen Osestad, Ekaterina Zossimova, Michael Walter +1
The diffraction of atoms and molecules through tiny, sub-nanometre holes in atomically thin membranes is a promising approach for advancing atom interferometry sensing and atomic h…
When wall slip wins over shear flow: A temperature-dependent Eyring slip law and a thermal multiscale model for diamond-like carbon lubricated by a polyalphaolefin oil
Stefan Peeters, Edder J. García, Franziska Stief +4
The quantitative description of lubricant flow in nanoscale channels is complicated by various finite-size effects that are not taken into account in conventional thermo-elasto-hyd…
Explicit core-hole single-particle methods for L- and M- edge X-ray absorption and electron energy-loss spectra
Esther A. B. Johnsen, Naoki Horiuchi, Toma Susi +1
Single-particle methods based on Kohn-Sham unoccupied states to describe near-edge X-ray absorption (XAS) spectra are routinely applied for the description of K-edge spectra, as th…
Active learning for parameter-free multiscale modeling of boundary lubrication
Hannes Holey, Peter Gumbsch, Lars Pastewka
Lubricated friction is a multiscale problem where molecular processes dictate the macroscopic response of the system. Traditional lubrication models rely on semi-empirical constitu…