Publications of Johannes Margraf
All genres
Journal Article (29)
1.
Journal Article
Predict before You Precipitate: Learning Templating Effects in Hybrid Antimony and Bismuth Halides. Chemistry of Materials (2025)
2.
Journal Article
19 (24), pp. 21942 - 21949 (2025)
Self-Assembly of Monosized Cyclic Nanoarchitectures under Surface Confinement. ACS Nano 3.
Journal Article
Low-Cost Periodic Calculations of Metal-Organic Frameworks: A GFN1-xTB Perspective. ChemPhysChem, 202500081 (2025)
4.
Journal Article
21 (9), pp. 4742 - 4752 (2025)
Beyond Numerical Hessians: Higher-Order Derivatives for Machine Learning Interatomic Potentials via Automatic Differentiation. Journal of Chemical Theory and Computation 5.
Journal Article
6 (1), 015071 (2025)
Multi-fidelity transfer learning for quantum chemical data using a robust density functional tight binding baseline. Machine Learning: Science and Technology 6.
Journal Article
162 (07), 074111 (2025)
Exploring atom-pairwise and many-body dispersion corrections for the BEEF-vdW functional. The Journal of Chemical Physics 7.
Journal Article
161 (7), 074104 (2024)
Small basis set density functional theory method for cost-efficient, large-scale condensed matter simulations. The Journal of Chemical Physics 8.
Journal Article
18 (19), pp. 12503 - 12511 (2024)
Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper During Chemical Vapor Deposition. ACS Nano 9.
Journal Article
146 (11), pp. 7698 - 7707 (2024)
Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization. Journal of the American Chemical Society 10.
Journal Article
19 (19), pp. 6796 - 6804 (2023)
Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration. Journal of Chemical Theory and Computation 11.
Journal Article
159 (5), 054109 (2023)
q-pac: A Python package for machine learned charge equilibration models. The Journal of Chemical Physics 12.
Journal Article
9, 114 (2023)
Machine-learning driven global optimization of surface adsorbate geometries. npj Computational Materials 13.
Journal Article
62 (26), e202219170 (2023)
Science-Driven Atomistic Machine Learning. Angewandte Chemie International Edition 14.
Journal Article
14 (18), pp. 4913 - 4922 (2023)
Physics-inspired machine learning of localized intensive properties. Chemical Science 15.
Journal Article
6 (2), pp. 112 - 121 (2023)
Exploring catalytic reaction networks with machine learning. Nature Catalysis 16.
Journal Article
13, 7504 (2022)
Green synthesis of propylene oxide directly from propane. Nature Communications 17.
Journal Article
34 (21), pp. 9455 - 9467 (2022)
Assessing Deep Generative Models in Chemical Composition Space. Chemistry of Materials 18.
Journal Article
3 (4), 045010 (2022)
How robust are modern graph neural network potentials in long and hot molecular dynamics simulations? Machine Learning: Science and Technology 19.
Journal Article
12 (17), 2950 (2022)
Tackling Structural Complexity in Li2 S-P2S5 Solid-State Electrolytes Using Machine Learning Potentials. Nanomaterials 20.
Journal Article
18 (7), pp. 4586 - 4593 (2022)
A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings. Journal of Chemical Theory and Computation