Papers matching “computational methods” 4,837
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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 -
Grand Challenges for Predictive Modeling in Small Molecule Drug Discovery2026 ChemRxiv preprint Pharmacology, Toxicology and Pharmaceutics Computational Drug Discovery Methods Open access
Connor W. Coley, Marco De Vivo, Willem Jespers, Ashutosh S. Jogalekar, S Roy Kimura, Lucien Koenekoop, +6 more
6citations -
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