Towards auto-tuning Multi-Site Molecular Dynamics simulations with AutoPas. - Samuel James Newcome; Fabio Alexander Gratl; Philipp Neumann; Hans-Joachim Bungartz (J. Comput. Appl. Math., 2023)

Algorithm Selection in Short-Range Molecular Dynamics Simulations. - Samuel James Newcome; Fabio Alexander Gratl; Manuel Lerchner; Abdulkadir Pazar; Manish Kumar Mishra; Hans-Joachim Bungartz (ICCS (4), 2025)

The Multiple Time-Stepping Method for 3-Body Interactions in High Performance Molecular Dynamics Simulations. - David Martin; Samuel James Newcome; Markus Mühlhäußer; Manish Kumar Mishra; Fabio Alexander Gratl; Hans-Joachim Bungartz (CoRR, 2025)