相关论文: Simulated sulfur K-edge X-ray absorption spectrosc…

X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulated XAS has been widely used as a powerful tool to interpret…

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…

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 spectroscopy (XAS) is a powerful technique to probe the electronic and structural properties of materials. With the rapid growth in both the volume and complexity of XAS datasets driven by advancements in synchrotron…

We present a comprehensive computational framework for reproducing the full X-ray absorption fine structure (XAFS) through quantum-chemical simulations. The near-edge region is accurately captured using an efficient implementation of…

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…

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…

Operando X-ray absorption spectroscopy (XAS) can probe the electrode-electrolyte interface with single-digit nanometer depth resolution and offers a wealth of insight into the evolution and Coulombic efficiency or degradation of prototype…

X-ray absorption spectroscopy yields direct access to the electronic and geometric structure of hybrid inorganic-organic interfaces formed upon adsorption of complex molecules at metal surfaces. The unambiguous interpretation of…

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…

Time-resolved X-ray Emission/Absorption Spectroscopy (Tr-XES/XAS) is an informative experimental tool sensitive to electronic dynamics in materials, widely exploited in diverse research fields. Typically, Tr-XES/XAS requires X-ray pulses…

Using well-calibrated experimental data we validate theoretical X-ray absorption spectroscopy (XAS) as well as X-ray emission spectroscopy (XES) calculations for titanium (Ti), titanium oxide (TiO), and titanium dioxide (TiO$_2$) at the Ti…

Surface modification of TiO2 with single-atom catalysts (SACs) is an effective strategy for enhancing photocatalytic efficiency. However, thorough characterization of SACs at the atomic scale remains challenging. X-ray absorption…

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 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…

The increasing volume and complexity of X-ray absorption spectroscopy (XAS) data generated at synchrotron facilities worldwide require robust infrastructure for data management, sharing, and analysis. This paper introduces the XAS Database…

A novel method and experimental configuration are proposed that allow the collection of high-quality X-ray absorption spectroscopy (XAS) data in transmission mode on a standard laboratory diffractometer. This configuration makes use of…

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 describe the atomic database of the XSTAR spectral modeling code, summarizing the systematic upgrades carried out in the past twenty years to enable the modeling of K lines from chemical elements with atomic number $Z\leq 30$ and recent…

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…