2 papers
cond-mat.mtrl-sci2026
Finite-size effects and energy alignment in molecular XANES under periodic boundary conditions: A systematic comparison of core-hole treatments
Yu Fujikata, Yasuji Muramatsu, Teruyasu Mizoguchi
X-ray absorption near-edge structure (XANES) provides element-specific insight into local electronic and structural environments, but quantitative interpretation of molecular XANES…
cond-mat.mtrl-sci2026
Generative Inverse Estimation of 3D Atomic Coordination from Near-Edge Spectra via Equivariant Diffusion Models
Ren Okubo, Yu Fujikata, Izumi Takahara +1
Extracting 3D atomic coordinates from spectroscopic data is a longstanding inverse problem. We present an equivariant diffusion model that generates site-specific 3D structures dir…