AI RESEARCH
ChemGraph-XANES: An Agentic Framework for XANES Simulation and Analysis
arXiv CS.AI
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ArXi:2604.16205v1 Announce Type: cross Computational X-ray absorption near-edge structure (XANES) is widely used to probe local coordination environments, oxidation states, and electronic structure in chemically complex systems. However, the use of computational XANES at scale is constrained by workflow complexity than by the underlying simulation method itself.