Journal Article (103)
2022
Journal Article
28 (4), pp. 1116 - 1126 (2022)
Reflections on the Spatial Performance of Atom Probe Tomography in the Analysis of Atomic Neighborhoods. Microscopy and Microanalysis
Journal Article
3 (1), 015011 (2022)
Machine learning the derivative discontinuity of density-functional theory. Machine Learning: Science and Technology
Journal Article
478 (2262), 20210883 (2022)
Discovery of Nonlinear Dynamical Systems using a Runge-Kutta Inspired Dictionary-based Sparse Regression Approach. Proceedings of the Royal Society A
Journal Article
47, pp. 991 - 999 (2022)
Similarity of materials and data-quality assessment by fingerprinting. MRS Bulletin
Journal Article
9, 646 (2022)
Density-of-states similarity descriptor for unsupervised learning from materials data. Scientific Data
Journal Article
28 (4), pp. 1038 - 1053 (2022)
Community-Driven Methods for Open and Reproducible Software Tools for Analyzing Datasets from Atom Probe Microscopy. Microscopy and Microanalysis
Journal Article
41 (23), pp. 3581 - 3588 (2022)
Substrate-Assisted Reductive Elimination Determining the Catalytic Cycle: A Theoretical Study on the Ni-Catalyzed 2,3-Disubstituted Benzofuran Synthesis via C-O Bond Activation. Organometallics
Journal Article
214, 111750 (2022)
Machine-learning-based surrogate modeling of microstructure evolution using phase-field. Computational Materials Science
Journal Article
225, 117522 (2022)
Quantitative analysis of grain boundary diffusion, segregation and precipitation at a sub-nanometer scale. Acta Materialia
Journal Article
TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. Data Mining and Knowledge Discovery (5), pp. 1815 - 1864 (2022)
Journal Article
6 (1), 71 (2022)
Deep learning framework for uncovering compositional and environmental contributions to pitting resistance in passivating alloys. npj Materials Degradation
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
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
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
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, 99 (2021)
Teaching solid mechanics to artificial intelligence—a fast solver for heterogeneous materials. npj Computational Materials