3 papers
cond-mat.mtrl-sci2026
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…
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…
physics.chem-ph2025
Nudged-Elastic Band Calculations of Polymorph Transitions and Solid-State Reactions in Molecular Crystals
Natalia Goncharova, Johannes Hoja
The modeling of solid-state transformations, such as polymorphic transitions and chemical reactions in molecular crystals, is vital for many applications including drug design or t…