相关论文: Simulated sulfur K-edge X-ray absorption spectrosc…
Chemical energy storage is an attractive solution to secure a sustainable energy supply. It requires an electrocatalyst to be implemented efficiently. In order to rationally improve the electrocatalyst materials and thereby the reaction…
Unlocking the design of Li-S batteries where no shuttle effects appears, and thus their energy storage capacity does not diminish over time, would enable the manufacturing of energy storage devices more performant than the current Li-ion…
An easily accessible method is presented that permits to calculate spectra involving atomic multiplets relevant to X-ray Absorption Spectroscopy (XAS) and Resonant Inelastic X-ray Scattering (RIXS) experiments. We present specific examples…
Lithium thiophosphates (LPS) with the composition (Li$_2$S)$_x$(P$_2$S$_5$)$_{1-x}$ are among the most promising prospective electrolyte materials for solid-state batteries (SSBs), owing to their superionic conductivity at room temperature…
Resonant (elastic) soft x-ray scattering (RSXS) offers a unique element, site, and valence specific probe to study spatial modulations of charge, spin, and orbital degrees of freedom in solids on the nanoscopic length scale. It cannot only…
In this work we introduce a novel subsystem-based electronic structure embedding method that combines the projection-based block-orthogonalized Manby-Miller embedding (BOMME) with the density-based Frozen Density Embedding (FDE) methods.…
Sulfide-based glasses and glass-ceramics showing high ionic conductivities and excellent mechanical properties are considered as promising solid-state electrolytes. Nowadays, the computational material techniques with the advantage of low…
We describe automatic procedures for the selection of DA white dwarfs in the Hamburg/ESO objective-prism survey (HES). For this purpose, and the selection of other stellar objects (e.g., metal-poor stars and carbon stars), a flexible,…
Attosecond transient absorption spectroscopy (ATAS) has emerged as a powerful technique within the field of attosecond science, combining extremely high temporal and excellent spectral resolution. So far, ATAS has been implemented in…
The Vienna Atomic Line Database (VALD) has been supplemented with new data and new functionality -- the possibility of taking into account the effect of hyperfine splitting (HFS) of atomic levels in the analysis of line profiles. This has…
Time-resolved X-ray absorption spectroscopy (tr-XAS) has been shown to be a versatile measurement technique for investigating non-equilibrium dynamics. Novel X-ray free electron laser (XFEL) facilities like the European XFEL offer increased…
Radiation of supersoft X-ray sources (SSS) dominates both the supersof X-ray and the far-UV domain. A fraction of their radiation can be reprocessed into the thermal nebular emission, seen in the spectrum from the near-UV to longer…
We analyse the spectral energy distribution (SED) of the eclipsing supersoft X-ray source CAL 87 covering wavelengths from X-rays to the near-infrared. Our study incorporates 26 data points across ultraviolet to near-infrared, sourced from…
Small Angle-X-ray Scattering Tensor Tomography (SAS-TT) is a relatively new, but powerful technique for studying the multiscale architecture of hierarchical structures, which is of particular interest for life science applications.…
X-ray free-electron lasers (XFELs) have been widely used for applications such as X-ray crystallography and magnetic spin probes because of their unprecedented performance. Recently, time-resolved X-ray magnetic circular dichroism (XMCD)…
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…
Electrochemical degradation of solid electrolytes is a major roadblock in the development of solid-state batteries, and the formed solid-solid interphase (SSI) plays a key role in the performance of solid-state batteries. In this study, by…
Cadmium sulfide is a valuable material for solar cells, photovoltaic, and radiation detectors. It is thus important to evaluate the material damage mechanisms and damage threshold in response to irradiation. Here, we simulate the ultrafast…
We develop a multi-scale theoretical approach aimed at calculating from first principles X-ray absorption spectra of liquid solutions and disordered systems. We test the method by considering the paradigmatic case of Zn(II) in water which,…
We introduce a procedure to identify very soft X-ray sources (VSSs) in external galaxies. Our immediate goal was to formulate a systematic procedure to identify luminous supersoft X-ray sources (SSSs), so as to allow comparisons among…