Parallel, Distributed, and Grid Computing. - Wolfgang Schreiner; Károly Bósa; Andreas Langegger; Thomas Leitner; Bernhard Moser 001; Szilárd Páll; Volkmar Wieser; Wolfram Wöß (Hagenberg Research, 2009)

Poster: 3D tixels: a highly efficient algorithm for gpu/cpu-acceleration of molecular dynamics on heterogeneous parallel architectures. - Szilárd Páll; Berk Hess; Erik Lindahl (SC Companion, 2011)

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit. - Sander Pronk; Szilárd Páll; Roland Schulz; Per Larsson; Pär Bjelkmar; Rossen Apostolov; Michael R. Shirts; Jeremy C. Smith; Peter M. Kasson; David van der Spoel; Berk Hess; Erik Lindahl (Bioinform., 2013)

A flexible algorithm for calculating pair interactions on SIMD architectures. - Szilárd Páll; Berk Hess (Comput. Phys. Commun., 2013)

Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS. - Szilárd Páll; Mark James Abraham; Carsten Kutzner; Berk Hess; Erik Lindahl (EASC, 2014)

Best bang for your buck: GPU nodes for GROMACS biomolecular simulations. - Carsten Kutzner; Szilárd Páll; Martin Fechner; Ansgar Esztermann; Bert L. de Groot; Helmut Grubmüller (J. Comput. Chem., 2015)

Advances in the OpenCL offload support in GROMACS. - Szilárd Páll; Roland Schulz (IWOCL, 2019)

More bang for your buck: Improved use of GPU nodes for GROMACS 2018. - Carsten Kutzner; Szilárd Páll; Martin Fechner; Ansgar Esztermann; Bert L. de Groot; Helmut Grubmüller (J. Comput. Chem., 2019)

Heterogeneous Parallelization and Acceleration of Molecular Dynamics Simulations in GROMACS. - Szilárd Páll; Artem A. Zhmurov; Paul Bauer; Mark James Abraham; Magnus Lundborg; Alan Gray; Berk Hess; Erik Lindahl (CoRR, 2020)

Experiences With Adding SYCL Support to GROMACS. - Andrey Alekseenko; Szilárd Páll; Erik Lindahl (IWOCL, 2021)

Comparing the Performance of SYCL Runtimes for Molecular Dynamics Applications. - Andrey Alekseenko; Szilárd Páll (IWOCL, 2023)

Exploring the Ultimate Regime of Turbulent Rayleigh-Bénard Convection Through Unprecedented Spectral-Element Simulations. - Niclas Jansson; Martin Karp; Adalberto Perez; Timofey Mukha; Yi Ju; Jiahui Liu 006; Szilárd Páll; Erwin Laure; Tino Weinkauf; Jörg Schumacher; Philipp Schlatter; Stefano Markidis (SC, 2023)

GROMACS on AMD GPU-Based HPC Platforms: Using SYCL for Performance and Portability. - Andrey Alekseenko; Szilárd Páll; Erik Lindahl (CoRR, 2024)