Related papers: Solution X-ray scattering (S/WAXS) and structure f…
The average-atom model is applied to study Thomson scattering of x-rays from warm-dense matter with emphasis on scattering by bound electrons. Parameters needed to evaluate the dynamic structure function (chemical potential, average ionic…
Resonant inelastic x-ray scattering (RIXS) is a well-established tool for studying electronic, nuclear and collective dynamics of excited atoms, molecules and solids. An extension of this powerful method to a time-resolved probe technique…
Scattering processes are fundamental for understanding the structure of matter, yet simulating their real-time dynamics remains challenging for classical computers. Quantum computing and quantum-inspired methods offer a promising avenue for…
In this work, an improved methodology for studying interactions of proteins in solution by small-angle scattering, is presented. Unlike the most common approach, where the protein-protein correlation functions $g_{ij}(r)$ are approximated…
We present a novel method for analyzing Small Angle X-ray Scattering data on multilamellar phospholipid bilayer systems at full hydration. The method utilizes a modified Caille' theory structure factor in combination with a Gaussian model…
Coherent X-ray scattering (CXS) techniques are capable of interrogating dynamics of nano- to mesoscale materials systems at time scales spanning several orders of magnitude. However, obtaining accurate theoretical descriptions of complex…
We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated…
In this paper we address the problem of constructing a feature extractor which combines Mallat's scattering transform framework with time-frequency (Gabor) representations. To do this, we introduce a class of frames, called uniform covering…
Understanding sub-cellular protein localisation is an essential component to analyse context specific protein function. Recent advances in quantitative mass-spectrometry (MS) have led to high resolution mapping of thousands of proteins to…
The idea of replacing hardware by software to compensate for scattered radiation in flat-panel X-ray imaging is well established in the literature. Recently, deep-learningbased image translation approaches, most notably the U-Net, have…
This paper presents a new method to model X-ray scattering on random rough surfaces. It combines the approaches we presented in two previous papers -- \zs\cite{zhao03} \& \pz\cite{zhao15}. An actual rough surface is (incompletely) described…
Scattering structure factors provide essential insight into material properties and are routinely obtained in experiments, computer simulations, and theoretical analyses. Different approaches favor different geometries of the material. In…
We describe a combination of all-atom simulations with CABS, a well-established coarse-grained protein modeling tool, into a single multiscale protocol. The simulation method has been tested on the C-terminal beta hairpin of protein G, a…
Single molecule X-ray scattering experiments with free electron lasers have opened a new route to the structure determination of biomolecules. Because typically only very few photons per scattering image are recorded and thus the…
Accurate protein structures are essential for understanding biological function, yet incorporating experimental data into protein generative models remains a major challenge. Most predictors of experimental observables are…
Enabled by x-ray free-electron lasers, nonlinear optical phenomena can be explored in the x-ray domain nowadays. Among the multitude of newly accessible processes, this theoretical study focuses parametric x-ray optical wavemixing for…
Scattering experiments have revolutionized our understanding of nature. Examples include the discovery of the nucleus, crystallography, and the discovery of the double helix structure of DNA. Scattering techniques differ by the type of the…
Tandem mass spectra capture fragmentation patterns that provide key structural information about a molecule. Although mass spectrometry is applied in many areas, the vast majority of small molecules lack experimental reference spectra. For…
Emerging coherent X-ray scattering patterns of single particles have shown dominant morphological signatures in agreement with predictions of the scattering model used for conventional protein crystallography. The key question is if and to…
A key diagnostic in warm-dense matter (WDM) experiments is X-ray Thomson scattering (XRTS), but its interpretation is often limited by complex instrument effects and the high computationally expensive combinations of microscopic models with…