948 citations
- Hamburg University of TechnologyDE31 papers
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10 papers · 1 filter
GENIUS: An Agentic AI Framework for Autonomous Design and Execution of Simulation Protocols
Mohammad Soleymanibrojeni, Roland Aydin, Diego Guedes-Sobrinho +4
Predictive atomistic simulations have propelled materials discovery, yet routine setup and debugging still demand computer specialists. This know-how gap limits Integrated Computat…
Teaching a Transformer to Think Like a Chemist: Predicting Nanocluster Stability
João Marcos T. Palheta, Octavio Rodrigues Filho, Mohammad Soleymanibrojeni +6
Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we com…
Oxidation State Dynamics and Emerging Patterns in Magnetite
Emre Gürsoy, Gregor B. Vonbun-Feldbauer, Robert H. Meißner
Magnetite is an important mineral with many interesting applications related to its magnetic, electrical and thermal properties. Typically studied by electronic structure calculati…
Quantitative Stain Mapping in X-ray Virtual Histology
Dominik John, David M. Paganin, Marie-Christine Zdora +14
Virtual histology is an emerging field in biomedicine that enables three-dimensional tissue visualization using X-ray micro-computed tomography. However, the method still lacks the…
Electromechanical computational model of the human stomach
Maire S. Henke, Sebastian Brandstaeter, Sebastian L. Fuchs +3
The stomach plays a central role in digestion through coordinated muscle contractions, known as gastric peristalsis, driven by slow-wave electrophysiology. Understanding this proce…
Robust and efficient pre-processing techniques for particle-based methods including dynamic boundary generation
Niklas S. Neher, Erik Faulhaber, Sven Berger +3
Obtaining high-quality particle distributions for stable and accurate particle-based simulations poses significant challenges, especially for complex geometries. We introduce a pre…