X-ray spectroscopy (XS) is undergoing such a transformation, powered by next-generation, high-brilliance light sources. As experimental capability expands, a new challenge emerges: How can we efficiently and accurately analyse the resulting data so that the rich quantitative information encoded in each spectrum is fully exploited? Extracting such insight increasingly requires sophisticated...
First-principle calculations of near-edge absorption spectra are widely used for experimental data analysis. Finding simulation parameters for the best match with experimental data may often be a challenge due to insufficient computational resources, ambiguous interpretation of spectral similarity criteria, or lack of expertise. When considering the simulation codes, such as FEFF or FDMNES as...
