Extreme Scale-out SuperMUC Phase 2 - lessons learned. - Nicolay Hammer; Ferdinand Jamitzky; Helmut Satzger; Momme Allalen; Alexander Block; Anupam Karmakar; Matthias Brehm; Reinhold Bader; Luigi Iapichino; Antonio Ragagnin; Vasilios Karakasis; Dieter Kranzlmüller; et al. (PARCO, 2015)

Integrating State of the Art Compute, Communication, and Autotuning Strategies to Multiply the Performance of the Application Programm CPMD for Ab Initio Molecular Dynamics Simulations. - Tobias Klöffel; Gerald Mathias; Bernd Meyer 013 (CoRR, 2020)

IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads. - Aymen Al Saadi; Dario Alfè; Yadu N. Babuji; Agastya Bhati; Ben Blaiszik; Alexander Brace; Thomas S. Brettin; Kyle Chard; Ryan Chard; Austin Clyde; Peter V. Coveney; Ian T. Foster; et al. (ICPP, 2021)

Pandemic Drugs at Pandemic Speed: Accelerating COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based Simulations on High Performance Computers. - Agastya P. Bhati; Shunzhou Wan; Dario Alfè; Austin R. Clyde; Mathis Bode; Li Tan; Mikhail Titov; André Merzky; Matteo Turilli; Shantenu Jha; Roger R. Highfield; Walter Rocchia; et al. (CoRR, 2021)

Integrating state of the art compute, communication, and autotuning strategies to multiply the performance of ab initio molecular dynamics on massively parallel multi-core supercomputers. - Tobias Klöffel; Gerald Mathias; Bernd Meyer 013 (Comput. Phys. Commun., 2021)

Benchmarking of GPU Performance Saturation on Accelerated Cluster Nodes via Molecular Dynamics Software Packages. - Plamen Dobrev; Gerald Mathias (ISC Workshops, 2024)