Related papers: Predicting solution scattering patterns with expli…
To explore dense packings of soft colloids, scattering experiments are ideal to access the structure factor. However, for soft microgels determination of the structure factor is difficult because of the low contrast of the polymer network…
Resonant inelastic x-ray scattering (RIXS) has become a very powerful experimental technique to probe a broad range of intrinsic elementary excitations, for example, from low energy phonons and (bi-)magnons to high energy $d$-$d$,…
Computational tools for normal mode analysis, which are widely used in physics and materials science problems, are designed here in a single package called NMscatt (Normal Modes & scattering) that allows arbitrarily large systems to be…
We present the first world-wide inter-laboratory comparison of small-angle X-ray scattering (SAXS) for nanoparticle sizing. The measurands in this comparison are the mean particle radius, the width of the size distribution and the particle…
Hard sphere suspensions are well recognized model systems of statistical physics and soft condensed matter. We here investigate the temporal evolution of the immediate environment of nucleating and growing crystals and/or their global scale…
We adapted the highly successful scattering density profile (SDP) model, which is used to jointly analyze small angle x-ray and neutron scattering data from unilamellar vesicles, for use with data from fully hydrated, liquid crystalline…
Making material experiments more efficient is a high priority for materials scientists who seek to discover new materials with desirable properties. In this paper, we investigate how to optimize the laborious sequential measurements of…
In this paper, we present dSASA (differentiable SASA), an exact geometric method to calculate solvent accessible surface area (SASA) analytically along with atomic derivatives on GPUs. The atoms in a molecule are first assigned to…
X-ray absorption spectroscopy (XAS) is a powerful experimental tool to probe the local structure in materials with the core hole excitations. Here, the oxygen K-edge XAS spectra of the NaCl solution and pure water are computed by using a…
The SAXS (small angle X-ray scattering) technique has been used to determine the fundamental structure of conducting thin films fabricated by implanting gold ions into PMMA (polymethylmethacrylate) polymer. We present a brief review of the…
The vortex matter in bulk type-II superconductors serves as a prototype system for studying the random pinning problem in condensed matter physics. Since the vortex lattice is embedded in an atomic lattice, small angle neutron scattering…
Solid-liquid interfaces are at the heart of many modern-day technologies and provide a challenge to many materials simulation methods. A realistic first-principles computational study of such systems entails the inclusion of solvent…
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.…
Small-angle X-ray and neutron scattering are widely used to investigate soft matter and biophysical systems. The experimental errors are essential when assessing how well a hypothesized model fits the data. Likewise, they are important when…
Machine learning (ML) techniques, in particular supervised regression algorithms, are a promising new way to use multiple observables to predict a cluster's mass or other key features. To investigate this approach we use the \textsc{MACSIS}…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
We present NuMagSANS, a GPU-accelerated software package for calculating nuclear and magnetic small-angle neutron scattering (SANS) cross sections and correlation functions. The program allows users to import position-dependent nuclear…
Second-Harmonic Scatteringh (SHS) experiments provide a unique approach to probe non-centrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells and tissue. A central assumption made in analyzing SHS…
In this paper, we extend a recently developed machine-learning (ML) based CREASE-2D method to analyze the entire two-dimensional (2D) scattering pattern obtained from small angle X-ray scattering measurements of supramolecular dipeptide…
We review exact formalisms for describing the dynamics of liquids in terms of static parameters. We discuss how these formalisms are prone to suffer from imposing restrictions that appear to adhere to common sense but which are overly…