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physics.chem-ph2025
Multimer Embedding for Molecular Crystals Utilizing up to Tetramer Interactions
Alexander List, A. Daniel Boese, Johannes Hoja
Molecular crystals possess a highly complex crystallographic landscape which in many cases results in the experimental observation of multiple crystal structures for the same compo…
cond-mat.mtrl-sci2025★ 8 cited
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…