Publications of Simon Wengert

Journal Article (3)

2022
Journal Article
S. Wengert, G. Csányi, K. Reuter and J. Margraf: A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings. Journal of Chemical Theory and Computation 18 (7), 4586–4593 (2022).
Journal Article
C. Staacke, S. Wengert, C. Kunkel, G. Csányi, K. Reuter and J. Margraf: 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).
2021
Journal Article
S. Stegmaier, R. Schierholz, I. Povstugar, J. Barthel, S.P. Rittmeyer, S. Yu, S. Wengert, S. Rostami, H. Kungl, K. Reuter, R.-A. Eichel and C. Scheurer: Nano-Scale Complexions Facilitate Li Dendrite-Free Operation in LATP Solid-State Electrolyte. Advanced Energy Materials 11 (26), 2100707 (2021).

Book Chapter (1)

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

Thesis - PhD (1)

2022
Thesis - PhD
S. Wengert: Kernel-based machine learning for molecular crystal structure prediction. Technische Universität München
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