2 papers
cond-mat.mtrl-sci2026
LatticeMind: A Validation-Gated Agentic Framework for Density Functional Theory Workflows
Nathaniel M. Vegh, Yu Zhu, Raphaël J. Prentki +3
First-principles calculations are rarely single solver calls: they are multistage workflows in which structures, settings, and saved densities must pass correctly between dependent…
cond-mat.mtrl-sci2026
Region-Resolved Interface Descriptors in III-nitride-nanocluster photocatalysts
Shuaishuai Yuan, Gunther G. Andersson, Gregory F. Metha +2
Understanding how nanocluster cocatalysts modify the electronic structure of III-nitride surfaces is central to the rational design of efficient photocatalytic interfaces. Here, we…