Related papers: Web-Based Methods for X-ray and Photoelectron Spec…
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…
Over the past decade, experimental microscopy and spectroscopy have made significant progress in the study of the morphological, optical, electronic and transport properties of materials. These developments include higher spatial…
The core theme of X-ray crystallography is reconstructing the electron density distribution of crystals under the constraints of observed diffraction data. Nevertheless, the reconstruction of electron density distribution by straightforward…
Spectroscopy is the most important method for probing the structure of molecules. However, predicting molecular spectra on classical computers is computationally expensive, with the most accurate methods having a cost that grows…
We developed an instrument design capable of measuring linear X-ray polarization over a broad-band using conventional spectroscopic optics. A set of multilayer-coated flats reflects the dispersed X-rays to the instrument detectors. The…
X-ray free electron laser (XFEL) can provide X-ray light with about four order of magnitude higher flux than synchrotron radiation. Pulse light from XFEL interacts with the target and the resulting photons are collected by detectors. The…
In molecular photofragmentation processes by soft X-rays, a number of ionic fragments can be produced, each having a different abundance and correlation with the emitted electron kinetic energy. For investigating these fragmentation…
Amino acids are essential to all life. However, our understanding of some aspects of their intrinsic structure, molecular chemistry, and electronic structure is still limited. In particular the nature of amino acids in their crystalline…
We have investigated coupling constants in elementary electron-phonon scattering processes on a graphite surface by the combined use of high-resolution electron-energy-loss spectroscopy (HREELS) and very low-energy electron diffraction…
This paper considers the problem of modeling the light polarization that emerges from an astrophysical plasma composed of atoms whose excitation state is significantly influenced by the anisotropy of the incident radiation field. In…
Non-radiative decay channels in the L-edge fluorescence spectra from transition metal-aqueous solutions give rise to spectral dips in X-ray transmission spectra. Their origin is unraveled here using partial and inverse partial fluorescence…
A new material characterization technique is emerging for the transmission electron microscope (TEM). Using electron energy-loss spectroscopy, real space mappings of the underlying electronic transitions in the sample, so called orbital…
We present a method to compute the photoionization spectra of atoms and molecules in linear response time-dependent density functional theory. The electronic orbital variations corresponding to ionized electrons are expanded on a basis set…
The evolution of both information and energy technology is intimately connected to complex condensed matter systems, the properties of which are determined by electronic and chemical interactions and processes on a broad range of length and…
This proceeding discusses the impact of XUV/X-ray irradiation on materials, and how their response is affected by temperature, size, and structure. When materials are exposed to intense XUV/X-ray irradiation, they undergo a series of…
Scanning Electron Microscopy (SEM) is indispensable in modern materials science, enabling high-resolution imaging across a wide range of structural, chemical, and functional investigations. However, SEM imaging remains constrained by…
Resonant inelastic X-ray scattering (RIXS) is used increasingly for characterizing low-energy collective excitations in materials. RIXS is a powerful probe, which often requires sophisticated theoretical descriptions to interpret the data.…
Ab initio based accurate simulation of phonon-assisted optical spectra of semiconductors at finite temperatures remains a formidable challenge, as it requires large supercells for phonon sampling and computationally expensive high-accuracy…
Transient absorption and Raman scattering measurements on noble metal nanoparticles offer complimentary information on their vibrational modes and mechanical interactions with their surroundings. We have developed a comprehensive modeling…
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…