Journal Article (85)
2023
Journal Article
107 (4), L041406 (2023)
Ab initio vacancy formation energies and kinetics at metal surfaces under high electric field. Physical Review B
Journal Article
9, 37 (2023)
An Artificial Neural Network for Surrogate Modeling of Stress Fields in Viscoplastic Polycrystalline Materials. npj Computational Materials
Journal Article
24 (4), pp. 1 - 22 (2023)
Efficient Structure-preserving Support Tensor Train Machine. Journal of Machine Learning Research
Journal Article
35 (9), 2209100 (2023)
Observation of Multi-Directional Energy Transfer in a Hybrid Plasmonic–Excitonic Nanostructure. Advanced Materials
Journal Article
3 (1), pp. 101 - 114 (2023)
A machine learning route between band mapping and band structure. Nature Computational Science 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, 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
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
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