activity
20242026
most citedCrystal orbital overlap population based on all-electron ab initio simulation with numeric atom-centered orbitals and its application to chemical-bonding analysis in Li-intercalated layered materials

11 citations · 32 across the 10 of their papers we have counts for

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2 papers · 1 filter

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…

cond-mat.mtrl-sci2025★ 10 cited

Accelerated Inorganic Materials Design with Generative AI Agents

Izumi Takahara, Teruyasu Mizoguchi, Bang Liu

Designing inorganic crystalline materials with tailored properties is critical to technological innovation, yet current generative computational methods often struggle to efficient…