Johannes T. Margraf
Affiliations: | Fritz-Haber-Institute of the Max-Planck-Society |
Area:
Quantum Chemistry, Machine LearningGoogle:
"Johannes Margraf"Mean distance: (not calculated yet)
Parents
Sign in to add mentorTimothy Clark | grad student | University of Erlangen-Nuremberg, Erlangen, Germany | |
Rodney J. Bartlett | post-doc | ||
Karsten Reuter | research scientist | (Physics Tree) |
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Publications
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Chen K, Kunkel C, Cheng B, et al. (2023) Physics-inspired machine learning of localized intensive properties. Chemical Science. 14: 4913-4922 |
Kube P, Dong J, Bastardo NS, et al. (2022) Green synthesis of propylene oxide directly from propane. Nature Communications. 13: 7504 |
Staacke CG, Huss T, Margraf JT, et al. (2022) Tackling Structural Complexity in LiS-PS Solid-State Electrolytes Using Machine Learning Potentials. Nanomaterials (Basel, Switzerland). 12 |
Wengert S, Csányi G, Reuter K, et al. (2022) A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings. Journal of Chemical Theory and Computation |
Keller E, Tsatsoulis T, Reuter K, et al. (2022) Regularized second-order correlation methods for extended systems. The Journal of Chemical Physics. 156: 024106 |
Levin N, Margraf JT, Lengyel J, et al. (2022) CO-Activation by size-selected tantalum cluster cations (Ta): thermalization governing reaction selectivity. Physical Chemistry Chemical Physics : Pccp. 24: 2623-2629 |
Timmermann J, Lee Y, Staacke CG, et al. (2021) Data-efficient iterative training of Gaussian approximation potentials: Application to surface structure determination of rutile IrO and RuO. The Journal of Chemical Physics. 155: 244107 |
Wengert S, Csányi G, Reuter K, et al. (2021) Data-efficient machine learning for molecular crystal structure prediction. Chemical Science. 12: 4536-4546 |
Kunkel C, Margraf JT, Chen K, et al. (2021) Active discovery of organic semiconductors. Nature Communications. 12: 2422 |
Margraf JT, Reuter K. (2021) Pure non-local machine-learned density functional theory for electron correlation. Nature Communications. 12: 344 |