Papers matching “computational methods” 2,863
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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 -
Numerical investigation of influencing factors on binder migration in the powder bed during metal binder jetting2025 Progress in Additive Manufacturing article Engineering Additive Manufacturing Materials and Processes Open access
Yuanbin Deng, Emil-Elias Breuer, Jiali Zhang, Anke Kaletsch, Thomas Bergs, Christoph Broeckmann
1citations -
Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site2026 Journal of Chemical Information and Modeling article Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
David Alencar Araripe, Alejandro Díaz‐Holguín, Antti Poso, Gerard J. P. van Westen, Johan Åqvist, Hugo Gutiérrez‐de‐Terán, +1 more
4citations -
Expanding the boundaries of ligand–target modeling by exascale calculations2021 Wiley Interdisciplinary Reviews Computational Molecular Science article Computer Science Computational Drug Discovery Methods Open access
Viacheslav Bolnykh, Giulia Rossetti, Ursula Röthlisberger, Paolo Carloni
19citations -
Mixed formulation of physics‐informed neural networks for thermo‐mechanically coupled systems and heterogeneous domains2023 International Journal for Numerical Methods in Engineering article Physics and Astronomy Model Reduction and Neural Networks Open access
Ahmad Moeineddin, Michael Kaliske, Stefanie Reese, Shahed Rezaei
98citations -
Unconditionally stable, linearised IMEX schemes for incompressible flows with variable density2025 ESAIM Mathematical Modelling and Numerical Analysis article Engineering Advanced Numerical Methods in Computational Mathematics Open access
Nicolás Espinoza-Contreras, Gabriel R. Barrenechea, Ernesto F. Castillo, Douglas R. Q. Pacheco
0citations -
A multi-field decomposed model order reduction approach for thermo-mechanically coupled gradient-extended damage simulations2024 Computer Methods in Applied Mechanics and Engineering article Physics and Astronomy Model Reduction and Neural Networks Open access
Stephan Ritzert, Jian Zhang, Jannick Kehls, Stefanie Reese, Tim Brepols
22citations