Journal Article (108)
2023
Journal Article
A machine learning route between band mapping and band structure. Nature Computational Science 3 (1), pp. 101 - 114 (2023)
2022
Journal Article
Excitations of Quantum Many-Body Systems via Purified Ensembles: A Unitary-Coupled-Cluster-Based Approach. Physical Review Letters 129 (6), 066401 (2022)
Journal Article
Advancing Critical Chemical Processes for a Sustainable Future: Challenges for Industry and the Max Planck-Cardiff Centre on the Fundamentals of Heterogeneous Catalysis (FUNCAT). Angewandte Chemie International Edition 61 (50), e202209016 (2022)
Journal Article
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 237, 113517 (2022)
Journal Article
Identifying Sequential Residue Patterns in Bitter and Umami Peptides. ACS Food Science & Technology 2 (11), pp. 1773 - 1780 (2022)
Journal Article
Reflections on the Spatial Performance of Atom Probe Tomography in the Analysis of Atomic Neighborhoods. Microscopy and Microanalysis 28 (4), pp. 1116 - 1126 (2022)
Journal Article
Machine learning the derivative discontinuity of density-functional theory. Machine Learning 3 (1), 015011 (2022)
Journal Article
Discovery of Nonlinear Dynamical Systems using a Runge-Kutta Inspired Dictionary-based Sparse Regression Approach. Proceedings of the Royal Society A 478 (2262), 20210883 (2022)
Journal Article
Similarity of materials and data-quality assessment by fingerprinting. MRS Bulletin 47, pp. 991 - 999 (2022)
Journal Article
Density-of-states similarity descriptor for unsupervised learning from materials data. Scientific Data 9, 646 (2022)
Journal Article
Community-Driven Methods for Open and Reproducible Software Tools for Analyzing Datasets from Atom Probe Microscopy. Microscopy and Microanalysis 28 (4), pp. 1038 - 1053 (2022)
Journal Article
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 41 (23), pp. 3581 - 3588 (2022)
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Machine-learning-based surrogate modeling of microstructure evolution using phase-field. Computational Materials Science 214, 111750 (2022)
Journal Article
Quantitative analysis of grain boundary diffusion, segregation and precipitation at a sub-nanometer scale. Acta Materialia 225, 117522 (2022)
Journal Article
TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. Data Mining and Knowledge Discovery 36 (5), pp. 1815 - 1864 (2022)
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Deep learning framework for uncovering compositional and environmental contributions to pitting resistance in passivating alloys. npj Materials Degradation 6 (1), 71 (2022)
Journal Article
FAIR data enabling new horizons for materials research. Nature 604 (7907), pp. 635 - 642 (2022)
2021
Journal Article
OPTIMADE, an API for exchanging materials data. Scientific Data 8, 217 (2021)
Journal Article
OPTIMADE, an API for exchanging materials data. Scientific Data 8, 217 (2021)
Journal Article
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 201, 113930 (2021)
Journal Article
Tomographic X-ray scattering based on invariant reconstruction: analysis of the 3D nanostructure of bovine bone. Journal of Applied Crystallography 54 (2), pp. 486 - 497 (2021)
Journal Article
Data-driven equation for drug-membrane permeability across drugs and membranes. The Journal of Chemical Physics 154 (24), 244114 (2021)
Journal Article
optimade-python-tools: a Python library for serving and consuming materials data via OPTIMADE APIs. The Journal of Open Source Software 6 (65), 3458 (2021)
Journal Article
Efficient Gaussian Process Regression for prediction of molecular crystals harmonic free energies. npj Computational Materials 7, 169 (2021)
Journal Article
On strong-scaling and open-source tools for analyzing atom probe tomography data. npj Computational Materials 7 (1), 21 (2021)