Publikationen von Johannes Margraf

Chen, K.; Kunkel, C.; Reuter, K.; Margraf, J.: Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening. Digital Discovery 1 (2), S. 147 - 157 (2022)

Staacke, C.; Wengert, S.; Kunkel, C.; Csányi, G.; Reuter, K.; Margraf, J.: Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model. Machine Learning: Science and Technology 3 (1), 015032 (2022)

Margraf, J.; Ulissi, Z. W.; Jung, Y.; Reuter, K.: Heterogeneous Catalysis in Grammar School. The Journal of Physical Chemistry C 126 (6), S. 2931 - 2936 (2022)

Levin, N.; Margraf, J.; Lengyel, J.; Reuter, K.; Tschurl, M.; Heiz, U.: CO₂-Activation by size-selected tantalum cluster cations (Ta_1–16⁺): thermalization governing reaction selectivity. Physical Chemistry Chemical Physics 24 (4), S. 2623 - 2629 (2022)

Keller, E.; Tsatsoulis, T.; Reuter, K.; Margraf, J.: Regularized second-order correlation methods for extended systems. The Journal of Chemical Physics 156 (2), 024106 (2022)

Timmermann, J.; Lee, Y.; Staacke, C.; Margraf, J.; Scheurer, C.; Reuter, K.: Data-Efficient Iterative Training of Gaussian Approximation Potentials: Application to Surface Structure Determination of Rutile IrO₂ and RuO₂. The Journal of Chemical Physics 155 (24), 244107 (2021)

Staacke, C.; Heenen, H.; Scheurer, C.; Csányi , G.; Reuter, K.; Margraf, J.: On the Role of Long-Range Electrostatics in Machine-Learned Interatomic Potentials for Complex Battery Materials. ACS Applied Energy Materials 4 (11), S. 12562 - 12569 (2021)

Li, H.; Liu, Y.; Chen, K.; Margraf, J.; Li, Y.; Reuter, K.: Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS₂. ACS Catalysis 11 (13), S. 7906 - 7914 (2021)

Wengert, S.; Csányi, G.; Reuter, K.; Margraf, J.: Data-efficient machine learning for molecular crystal structure prediction. Chemical Science 12 (12), S. 4536 - 4546 (2021)

Wengert, S.; Kunkel, C.; Margraf, J.; Reuter, K.: Accelerating molecular materials discovery with machine-learning. In: High-Performance Computing and Data Science in the Max Planck Society, S. 40 - 41. Max Planck Computing and Data Facility, Garching (2021)

Margraf, J.: Materials Discovery With Foundation Models. Machine Learning in Chemical and Material Sciences, MLCM-25, Online Event (2025)

Margraf, J.: Extrapolation With Chemical Machine Learning? Seminar, RESOLV Cluster of Excellence, Bochum, Germany (2024)

Margraf, J.: Machine Learning in Chemical Reaction Space. CECAM Flagship Workshop, Machine Learning of First Principles Observables, Berlin, Germany (2024)

Margraf, J.: Extrapolation With Chemical Machine Learning. Beilstein Bozen Symposium 2024, Rüdesheim, Germany (2024)

Margraf, J.: Science Driven Chemical Machine Learning. CICECO Workshop, Artificial Intelligence for Materials Design, Aveiro, Portugal (2024)

Margraf, J.: Science Driven Chemical Machine Learning. 2nd SIMPLAIX Workshop on Machine Learning for Multiscale Molecular Modeling, Online Event (2024)

Margraf, J.: Science Driven Chemical Machine Learning. DPG Spring Meeting of the Condensed Matter Section (SKM), Berlin, Germany (2024)

Margraf, J.: Machine Learning in Electronic Structure Theory. Seminar, Molecular Modeling, University of Cambridge, Cambridge, UK (2024)

Margraf, J.: Discovering Molecules and Materials With Machine Learning. Seminar, Research Center for Modeling and Simulation, MODUS, Bayreuth, Germany (2023)

Margraf, J.: Science Driven Chemical Machine Learning. Joint Seminar of Theory and Computational Chemistry, Erlangen, Germany (2023)