Journal Article (103)
2021
Journal Article
7 (26), eabg0869 (2021)
Nuclear dynamics of singlet exciton fission in pentacene single crystals. Science Advances
Journal Article
44 (1), e202100003, 21 pages (2021)
Machine Learning for Material Characterization with an Application for Predicting Mechanical Properties. GAMM-Mitteilungen: Special Issue: Scientific Machine Learning - Part I
Journal Article
27 (6), pp. 1454 - 1464 (2021)
Segmentation of Static and Dynamic Atomic-Resolution Microscopy Data Sets with Unsupervised Machine Learning Using Local Symmetry Descriptors. Microscopy and Microanalysis
Journal Article
2 (2), 100192 (2021)
Machine-learning-enhanced time-of-flight mass spectrometry analysis. Patterns
Journal Article
187 (11), 110065 (2021)
A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science 2020
Journal Article
124 (17), 176801 (2020)
Ab initio Description of Bond-Breaking in Large Electric Fields. Physical Review Letters
Journal Article
188, pp. 108 - 120 (2020)
Solute hydrogen and deuterium observed at the near atomic scale in high-strength steel. Acta Materialia
Journal Article
4 (3), 034204 (2020)
Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites. Physical Review Materials
Journal Article
118 (6), pp. 1321 - 1332 (2020)
Inserting Small Molecules across Membrane Mixtures: Insight from the Potential of Mean Force. Biophysical Journal
Journal Article
102 (4), 045403 (2020)
Generalized dipole correction for charged surfaces in the repeated-slab approach. Physical Review B
Journal Article
124 (11), 113201 (2020)
Purifying Electron Spectra from Noisy Pulses with Machine Learning Using Synthetic Hamilton Matrices. Physical Review Letters
Journal Article
4 (8), 083809 (2020)
Anharmonicity measure for materials. Physical Review Materials
Journal Article
5 (56), 2671 (2020)
FHI-vibes: Ab Initio Vibrational Simulations. The Journal of Open Source Software
Journal Article
28, 055005 (2020)
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
Journal Article
221, pp. 526 - 546 (2020)
Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics. Faraday Discussions
Journal Article
96, 102639, 8 pages (2020)
High Performance Solution of Skew-symmetric Eigenvalue Problems with Applications in Solving the Bethe-Salpeter Eigenvalue Problem. Parallel Computing
Journal Article
51, pp. 5517 - 5586 (2020)
Current Challenges and Opportunities in Microstructure-Related Properties of Advanced High-Strength Steels. Metallurgical and Materials Transactions A
Journal Article
11, 4428 (2020)
Identifying domains of applicability of machine learning models for materials science. Nature Communications
Journal Article
7, 442 (2020)
An open-source, end-to-end workflow for multidimensional photoemission spectroscopy. Scientific Data
Journal Article
102 (4), 045126 (2020)
Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures. Physical Review B 2019
Journal Article
5 (2), eaav0693 (2019)
New tolerance factor to predict the stability of perovskite oxides and halides. Science Advances
Journal Article
28 (1), 014001 (2019)
Coupled experimental-computational analysis of primary static recrystallization in low carbon steel. Modelling and Simulation in Materials Science and Engineering
Journal Article
2 (3), 036001 (2019)
The NOMAD Laboratory: From Data Sharing to Artificial Intelligence. JPhys Materials
Journal Article
3 (1), 016002 (2019)
Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature. Physical Review Materials
Journal Article
163, pp. 24 - 36 (2019)
pyiron: An integrated development environment for computational materials sciences. Computational Materials Science