Journal Article (15)
2022
Journal Article
129 (6), 066401 (2022)
Excitations of Quantum Many-Body Systems via Purified Ensembles: A Unitary-Coupled-Cluster-Based Approach. Physical Review Letters
Journal Article
61 (50), e202209016 (2022)
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
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
2 (11), pp. 1773 - 1780 (2022)
Identifying Sequential Residue Patterns in Bitter and Umami Peptides. ACS Food Science & Technology
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