Journal Article (15)
2020
Journal Article
Ab initio Description of Bond-Breaking in Large Electric Fields. Physical Review Letters 124 (17), 176801 (2020)
Journal Article
Solute hydrogen and deuterium observed at the near atomic scale in high-strength steel. Acta Materialia 188, pp. 108 - 120 (2020)
Journal Article
Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites. Physical Review Materials 4 (3), 034204 (2020)
Journal Article
Inserting Small Molecules across Membrane Mixtures: Insight from the Potential of Mean Force. Biophysical Journal 118 (6), pp. 1321 - 1332 (2020)
Journal Article
Generalized dipole correction for charged surfaces in the repeated-slab approach. Physical Review B 102 (4), 045403 (2020)
Journal Article
Purifying Electron Spectra from Noisy Pulses with Machine Learning Using Synthetic Hamilton Matrices. Physical Review Letters 124 (11), 113201 (2020)
Journal Article
Anharmonicity measure for materials. Physical Review Materials 4 (8), 083809 (2020)
Journal Article
FHI-vibes: Ab Initio Vibrational Simulations. The Journal of Open Source Software 5 (56), 2671 (2020)
Journal Article
Quantification of 3D spatial correlations between state variables and distances to the grain boundary network in full-field crystal plasticity spectral method simulations. Modelling and Simulation in Materials Science and Engineering 28, 055005 (2020)
Journal Article
Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics. Faraday Discussions 221, pp. 526 - 546 (2020)
Journal Article
High Performance Solution of Skew-symmetric Eigenvalue Problems with Applications in Solving the Bethe-Salpeter Eigenvalue Problem. Parallel Computing 96, 102639, 8 pages (2020)
Journal Article
Current Challenges and Opportunities in Microstructure-Related Properties of Advanced High-Strength Steels. Metallurgical and Materials Transactions A 51, pp. 5517 - 5586 (2020)
Journal Article
Identifying domains of applicability of machine learning models for materials science. Nature Communications 11, 4428 (2020)
Journal Article
An open-source, end-to-end workflow for multidimensional photoemission spectroscopy. Scientific Data 7, 442 (2020)
Journal Article
Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures. Physical Review B 102 (4), 045126 (2020)
Book Chapter (1)
2020
Book Chapter
Big-Data-Driven Materials Science and its FAIR Data Infrastructure. In: Handbook of Materials Modeling, pp. 49 - 73 (Eds. Andreoni, W.; Yip, S.). Springer, Cham (2020)
Other (1)
2020
Other
transcoder tool added first implementation of Python reader for *.APT files.., paraprobe, (2020)