2 papers
physics.chem-ph2025
Molecular Insights into Yb(III) Speciation in Sulfate-Bearing Hydrothermal Fluids from X-ray Absorption Spectra Informed by ab initio Molecular Dynamics
Xiaodong Zhao, Duo Song, Sebastian Mergelsberg +9
Rare earth elements (REEs) are critical for advanced technologies, yet in hydrothermal aqueous solutions the molecular level details of their interaction with ligands that control…
physics.comp-ph2025
Robust Machine Learning Inference from X-ray Absorption Near Edge Spectra through Featurization
Yiming Chen, Chi Chen, Inhui Hwang +9
X-ray absorption spectroscopy (XAS) is a commonly-employed technique for characterizing functional materials. In particular, x-ray absorption near edge spectra (XANES) encodes loca…