Simon Wengert

Mapping Materials and Molecules

Bingqing Cheng, Ryan‐Rhys Griffiths, Simon Wengert et al. · Accounts of Chemical Research · 2020 · 136 citations · Full text

Data-efficient machine learning for molecular crystal structure prediction

Simon Wengert, Gábor Cśanyi, Karsten Reuter et al. · Chemical Science · 2021 · 116 citations · Full text

Crystal Candidates, Engineering, Biomolecular Structure Prediction +18

Nano‐Scale Complexions Facilitate Li Dendrite‐Free Operation in LATP Solid‐State Electrolyte

Sina Stegmaier, Roland Schierholz, Ivan Povstugar et al. · Advanced Energy Materials · 2021 · 75 citations · Full text

Materials Science, Dendrite Nucleation, Engineering +15

Kernel charge equilibration: efficient and accurate prediction of molecular dipole moments with a machine-learning enhanced electron density model

Carsten G. Staacke, Simon Wengert, Christian Künkel et al. · Machine Learning Science and Technology · 2022 · 38 citations · Full text

Molecular Dipole Moments, Engineering, Machine Learning +15

A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings

Simon Wengert, Gábor Cśanyi, Karsten Reuter et al. · Journal of Chemical Theory and Computation · 2022 · 37 citations · Full text