相关论文: Classification of Local Chemical Environments from…

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…

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…

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…

X-ray absorption near edge structure (XANES) spectroscopy is a powerful technique for characterizing the chemical state and symmetry of individual elements within materials, but requires collecting data at many energy points which can be…

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…

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 commonly-employed technique for characterizing functional materials. In particular, x-ray absorption near edge spectra (XANES) encodes local coordination and electronic information and machine…

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…

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…

We used interpretable machine learning to combine information from multiple heterogeneous spectra: X-ray absorption near-edge spectra (XANES) and atomic pair distribution functions (PDFs) to extract local structural and chemical…

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,…

X-ray Absorption Spectroscopy (XAS) is a powerful technique for probing local atomic environments, yet its interpretation remains limited by the need for expert-driven analysis, computationally expensive simulations, and element-specific…

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…

Atomistic structures of materials offer valuable insights into their functionality. Determining these structures remains a fundamental challenge in materials science, especially for systems with defects. While both experimental and…

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…

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…

Laser absorption spectroscopy (LAS) is a well-established technique for non-intrusive measurement of gas species in combustion and atmospheric environments, but conventional methods struggle with multi-species mixtures under dynamic or…

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 Photoelectron Spectroscopy (XPS) is a crucial technique for material surface analysis, yet interpreting its spectra is often challenging for both human analysts and automated methods due to the prevalence of variable spectral shifts…

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…