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Absorbing a focused, femtosecond X-ray pulse from a Free-Electron Laser (FEL) can lead to extreme electronic excitations in solids. This excitation drives changes of the electronic system over the course of the pulse duration and the…
We report the development of XASdb, a large database of computed reference X-ray absorption spectra (XAS), and a novel Ensemble-Learned Spectra IdEntification (ELSIE) algorithm for the matching of spectra. XASdb currently hosts more than…
X-ray absorption near-edge spectroscopy (XANES) is used to study the N environment in bulk GaN and in GaN{y}As{1-y} epilayers on GaAs (001), for y \~5%. Density-functional optimized structures were used to predict XANES via…
Different types of spectroscopies, such as X-ray absorption near edge structure (XANES) and Raman spectroscopy, play a very important role in analyzing the characteristics of different materials. In scientific literature, XANES/Raman data…
Simulation of spectra of x-ray absorption spectroscopy (XAS) at the L-edge is a well-established and reliable computational tool that, in combination with experimental measurements, reveals details about the local electronic structure and…
Accurate classification of molecular chemical motifs from experimental measurement is an important problem in molecular physics, chemistry and biology. In this work, we present neural network ensemble classifiers for predicting the presence…
X-ray absorption spectroscopy (XAS) is a well-established method for in-depth characterization of the electronic structure due to its sensitivity to the local coordination and electronic states of the active ions. In practice hundreds of…
The x-ray absorption near edge structure (XANES), developed in these last 40 years using synchrotron radiation, is a unique tool probing electronic correlations in complex systems via quantum many body final state effects. Multi electron…
Current state-of-the-art methods of image classification using convolutional neural networks are often constrained by both latency and power consumption. This places a limit on the devices, particularly low-power edge devices, that can…
X-ray absorption spectroscopy (XAS) is a powerful experimental technique to probe the local order in materials with core electron excitations. Experimental interpretation requires supporting theoretical calculations. For water, these…
This project explores the design and development of a transition edge sensor (TES) spectrometer for resonant soft X- ray scattering (RSXS) measurements developed in collaboration between Argonne National Laboratory (ANL) and the National…
The advent of massive data repositories has propelled machine learning techniques to the front lines of many scientific fields, and exploring new frontiers by leveraging the predictive power of machine learning will greatly accelerate big…
Coherent microscopy techniques provide an unparalleled multi-scale view of materials across scientific and technological fields, from structural materials to quantum devices, from integrated circuits to biological cells. Driven by the…
We examine core-level X-ray photoemission spectroscopy (XPS), X-ray absorption near-edge spectroscopy (XANES) and X-ray emission spectroscopy (XES) in the Falicov-Kimball model by using the exact solution from dynamical mean-field theory.…
X-ray Absorption Spectroscopy (XAS) is a widely used X-ray diagnostic method. While synchrotrons have large communities of XAS users, its use on X-Ray Free Electron Lasers (XFEL) facilities has been rather limited. At a first glance, the…
Transient X-ray absorption techniques can measure ultrafast dynamics of the elemental edges in a material or multiple layer junction, giving them immense potential for deconvoluting concurrent processes. However, the interpretation of the…
Medical image segmentation requires large annotated datasets, creating a significant bottleneck for clinical applications. While few-shot segmentation methods can learn from minimal examples, existing approaches demonstrate suboptimal…
X-ray absorption spectroscopy at the L-edge probes transitions of 2p-electrons into unoccupied d-states. Applied to transition metal atoms, this experimental technique can provide valuable information about the electronic structure of…
In recent research, penta-graphene and penta-SiC2 have emerged as innovative 2D materials consisting exclusively of pentagons. However, there is still a significant gap in the theoretical characterization of these materials, which hinders…
X-ray spectra of active galactic nuclei (AGN) consist of several different emission and absorption components, which are often fitted manually with models chosen on a case-by-case basis. However, it becomes very hard for a survey with a…