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X-ray absorption near edge structure (XANES) is an essential tool for elucidating the atomic-scale, local three-dimensional (3D) structure of given materials and molecules. The rapid computation of XANES based on molecular 3D structures…
X-ray absorption spectroscopy is a premier element-specific technique for materials characterization. Specifically, the x-ray absorption near-edge structure (XANES) encodes important information about the local chemical environment of an…
X-ray absorption spectroscopy (XAS) is a commonly-employed technique for characterizing functional materials. In particular, x-ray absorption near edge spectra (XANES) encodes local coordination and electronic information and machine…
In this paper, we propose a Bayesian spectral deconvolution considering the properties of peaks in different energy domains. Bayesian spectral deconvolution regresses spectral data into the sum of multiple basis functions. Conventional…
We present XANE(3), a physics-based E(3)-equivariant graph neural network for predicting X-ray absorption near-edge structure (XANES) spectra directly from atomic structures. The model combines tensor-product message passing with spherical…
Topological materials discovery has emerged as an important frontier in condensed matter physics. While theoretical classification frameworks have been used to identify thousands of candidate topological materials, experimental…
Theoretical simulation is helpful for accurate interpretation of experimental X-ray absorption near-edge structure (XANES) spectra that contain rich atomic and electronic structure information of materials. However, current simulation…
The lack of theoretical understanding of X-Ray Absorption Near Edge Structure (XANES) spectroscopy makes the development of analysis tools for its study a necessity. Here, an algorithm for judicious choice of local minima and maxima points…
This chapter introduces the use of X-ray absorption spectroscopy (XAS) in studying the local electronic and atomic structure of high-entropy materials. The element selectivity of XAS makes it particularly suitable to address the challenges…
Resolving morphological chemical phase transformations at the nanoscale is of vital importance to many scientific and industrial applications across various disciplines. The TXM-XANES imaging technique, by combining full field transmission…
Time-resolved X-ray absorption spectroscopy (TR-XAS), based on laser-pump/X-ray probe method, is powerful in capturing the change of geometrical and electronic structure of the absorbing atom upon excitation. TR-XAS data analysis is…
X-ray absorption fine structure (XAFS) and x-ray emission spectroscopy (XES) are advanced x-ray spectroscopies that impact a wide range of disciplines. However, unlike the majority of other spectroscopic methods, XAFS and XES are…
This paper provides a brief overview of applications of advanced X-ray spectroscopic techniques that take advantage of the resonant inelastic X-ray scattering (RIXS) in the hard and tender x-ray range and have recently become available for…
With the examples of the C $K$-edge in graphite and the B $K$-edge in hexagonal BN, we demonstrate the impact of vibrational coupling and lattice distortions on the X-ray absorption near-edge structure (XANES) in 2D layered materials.…
X-ray absorption spectroscopy (XAS) is a powerful and well established technique with sensitivity to elemental and chemical composition. Despite these advantages, its implementation has not kept pace with the development of ultrafast pulsed…
X-ray absorption spectroscopy (XAS) is a powerful characterization technique for probing the local chemical environment of absorbing atoms. However, analyzing XAS data presents significant challenges, often requiring extensive,…
We present a reciprocal-space pseudopotential scheme for calculating X-ray absorption near-edge structure (XANES) spectra. The scheme incorporates a recursive method to compute absorption cross section as a continued fraction. The continued…
A new semi-supervised machine learning method for the discovery of structure-spectrum relationships is developed and demonstrated using the specific example of interpreting X-ray absorption near-edge structure (XANES) spectra. This method…
A deep neural network (DNN) model consisting of two hidden layers was proposed for predicting the immediate environments of specific atoms based on X-ray absorption near-edge spectra (XANES). The output layer of the DNN can be adjusted to…
Analyzing coordination environments using X-ray absorption spectroscopy has broad applications ranging from solid-state physics to material chemistry. Here, we show that random forest models can identify the main coordination environment…