Finite-size effects and energy alignment in molecular XANES under periodic boundary conditions: A systematic comparison of core-hole treatments.
Fujikata; Muramatsu; Mizoguchi · 2026 · The Journal of chemical physics
WASTE classifies this as Negative / Null Result Report · AI classification, approximate
The study found no significant effect — useful as a negative control or null benchmark for your own design.
Abstract (excerpt)
X-ray absorption near-edge structure (XANES) provides element-specific insights into local electronic and structural environments, but quantitative interpretation of molecular XANES under periodic boundary conditions (PBC) remains…
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Metadata source: PubMed · DOI 10.1063/5.0329032