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Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations2023 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access
Bharath Raghavan, Mirko Paulikat, Katya Ahmad, Lara Callea, Andrea Rizzi, Emiliano Ippoliti, +4 more
58citations -
Parallel implementation and performance of super-resolution generative adversarial network turbulence models for large-eddy simulation2024 Computers & Fluids article Physics and Astronomy Model Reduction and Neural Networks Open access
Ludovico Nista, Christoph Schumann, P. Petkov, Temistocle Grenga, Jonathan F. MacArt, Antonio Attili, +2 more
11citations -
Swift : a modern highly parallel gravity and smoothed particle hydrodynamics solver for astrophysical and cosmological applications2024 Monthly Notices of the Royal Astronomical Society article Physics and Astronomy Galaxies: Formation, Evolution, Phenomena Open access
Matthieu Schaller, Josh Borrow, P. W. Draper, Mladen Ivković, Stuart McAlpine, Bert Vandenbroucke, +21 more
107citations -
MiMiC: Multiscale Modeling in Computational Chemistry2020 Frontiers in Molecular Biosciences article Physics and Astronomy Advanced Chemical Physics Studies Open access
Viacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, Martin P. Bircher, Emiliano Ippoliti, Paolo Carloni, +1 more
10citations -
MiMiC: A high-performance framework for multiscale molecular dynamics simulations2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access
Andrej Antalík, Andrea Levy, Sonata Kvedaravičiūtė, Sophia K. Johnson, David Carrasco‐Busturia, Bharath Raghavan, +10 more
12citations -
Pyxel 1.0: an open source Python framework for detector and end-to-end instrument simulation2022 Journal of Astronomical Telescopes Instruments and Systems article Physics and Astronomy Astronomy and Astrophysical Research Open access
Matej Arko, Thibaut Prod’homme, Frédéric Lemmel, Benoît Serra, Elizabeth M. George, Bradley Kelman, +3 more
12citations -
Fast maximum likelihood positioning for a staggered layer scintillation PET detector2025 Physics in Medicine and Biology article Physics and Astronomy Radiation Detection and Scintillator Technologies Open access
Christoph W. Lerche, Debora Niekämper, Qi Liu, Elisabeth A. G. Pfaehler, Lutz Tellmann, Jürgen J Scheins, +1 more
3citations -
Fast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets2022 Frontiers in Materials article Physics and Astronomy Advanced Chemical Physics Studies Open access
Matthias Redies, Gregor Michalicek, Juba Bouaziz, Christian Terboven, Matthias Müller, Stefan Blügel, +1 more
7citations