Publikationen von Johannes Margraf
Alle Typen
Zeitschriftenartikel (21)
1.
Zeitschriftenartikel
146 (11), S. 7698 - 7707 (2024)
Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization. Journal of the American Chemical Society 2.
Zeitschriftenartikel
19 (19), S. 6796 - 6804 (2023)
Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration. Journal of Chemical Theory and Computation 3.
Zeitschriftenartikel
159 (5), 054109 (2023)
q-pac: A Python package for machine learned charge equilibration models. The Journal of Chemical Physics 4.
Zeitschriftenartikel
9, 114 (2023)
Machine-learning driven global optimization of surface adsorbate geometries. npj Computational Materials 5.
Zeitschriftenartikel
62 (26), e202219170 (2023)
Science-Driven Atomistic Machine Learning. Angewandte Chemie International Edition 6.
Zeitschriftenartikel
14 (18), S. 4913 - 4922 (2023)
Physics-inspired machine learning of localized intensive properties. Chemical Science 7.
Zeitschriftenartikel
6 (2), S. 112 - 121 (2023)
Exploring catalytic reaction networks with machine learning. Nature Catalysis 8.
Zeitschriftenartikel
13, 7504 (2022)
Green synthesis of propylene oxide directly from propane. Nature Communications 9.
Zeitschriftenartikel
34 (21), S. 9455 - 9467 (2022)
Assessing Deep Generative Models in Chemical Composition Space. Chemistry of Materials 10.
Zeitschriftenartikel
3 (4), 045010 (2022)
How robust are modern graph neural network potentials in long and hot molecular dynamics simulations? Machine Learning: Science and Technology 11.
Zeitschriftenartikel
12 (17), 2950 (2022)
Tackling Structural Complexity in Li2 S-P2S5 Solid-State Electrolytes Using Machine Learning Potentials. Nanomaterials 12.
Zeitschriftenartikel
18 (7), S. 4586 - 4593 (2022)
A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings. Journal of Chemical Theory and Computation 13.
Zeitschriftenartikel
1 (2), S. 147 - 157 (2022)
Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening. Digital Discovery 14.
Zeitschriftenartikel
3 (1), 015032 (2022)
Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model. Machine Learning: Science and Technology 15.
Zeitschriftenartikel
126 (6), S. 2931 - 2936 (2022)
Heterogeneous Catalysis in Grammar School. The Journal of Physical Chemistry C 16.
Zeitschriftenartikel
24 (4), S. 2623 - 2629 (2022)
CO2-Activation by size-selected tantalum cluster cations (Ta1–16+): thermalization governing reaction selectivity. Physical Chemistry Chemical Physics 17.
Zeitschriftenartikel
156 (2), 024106 (2022)
Regularized second-order correlation methods for extended systems. The Journal of Chemical Physics 18.
Zeitschriftenartikel
155 (24), 244107 (2021)
Data-Efficient Iterative Training of Gaussian Approximation Potentials: Application to Surface Structure Determination of Rutile IrO2 and RuO2. The Journal of Chemical Physics 19.
Zeitschriftenartikel
4 (11), S. 12562 - 12569 (2021)
On the Role of Long-Range Electrostatics in Machine-Learned Interatomic Potentials for Complex Battery Materials. ACS Applied Energy Materials 20.
Zeitschriftenartikel
11 (13), S. 7906 - 7914 (2021)
Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS2. ACS Catalysis