Journal Article (68)
2022
Journal Article
237, 113517 (2022)
Free, flexible and fast: Orientation mapping using the multi-core and GPU-accelerated template matching capabilities in the Python-based open source 4D-STEM analysis toolbox Pyxem. Ultramicroscopy
Journal Article
3 (1), 015011 (2022)
Machine learning the derivative discontinuity of density-functional theory. Machine Learning: Science and Technology
Journal Article
225, 117522 (2022)
Quantitative analysis of grain boundary diffusion, segregation and precipitation at a sub-nanometer scale. Acta Materialia
Journal Article
604 (7907), pp. 635 - 642 (2022)
FAIR data enabling new horizons for materials research. Nature 2021
Journal Article
8, 217 (2021)
OPTIMADE, an API for exchanging materials data. Scientific Data
Journal Article
201, 113930 (2021)
Investigation of the orientation relationship between nano-sized G-phase precipitates and austenite with scanning nano-beam electron diffraction using a pixelated detector. Scripta Materialia
Journal Article
54 (2), pp. 486 - 497 (2021)
Tomographic X-ray scattering based on invariant reconstruction: analysis of the 3D nanostructure of bovine bone. Journal of Applied Crystallography
Journal Article
154 (24), 244114 (2021)
Data-driven equation for drug-membrane permeability across drugs and membranes. The Journal of Chemical Physics
Journal Article
6 (65), 3458 (2021)
optimade-python-tools: a Python library for serving and consuming materials data via OPTIMADE APIs. The Journal of Open Source Software
Journal Article
Reflections on the Spatial Performance of Atom Probe Tomography in the Analysis of Atomic Neighborhoods. Microscopy and Microanalysis, pp. 1 - 11 (2021)
Journal Article
7, 169 (2021)
Efficient Gaussian Process Regression for prediction of molecular crystals harmonic free energies. npj Computational Materials
Journal Article
7 (1), 21 (2021)
On strong-scaling and open-source tools for analyzing atom probe tomography data. npj Computational Materials
Journal Article
54 (Pt 5), pp. 1490 - 1508 (2021)
Open and strong-scaling tools for atom-probe crystallography: high-throughput methods for indexing crystal structure and orientation. Journal of Applied Crystallography
Journal Article
Community-Driven Methods for Open and Reproducible Software Tools for Analyzing Datasets from Atom Probe Microscopy. Microscopy and Microanalysis (2021)
Journal Article
12 (1), 6234 (2021)
Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning. Nature Communications
Journal Article
7 (1), 8 (2021)
Convolutional neural network-assisted recognition of nanoscale L12 ordered structures in face-centred cubic alloys. npj Computational Materials
Journal Article
121 (3), e26369 (2021)
The conformational space of a flexible amino acid at metallic surfaces. International Journal of Quantum Chemistry
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