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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 -
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 -
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
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