Related papers: The pypadf package: computing the pair-angle distr…
The availability of neutron spallation-source instruments that provide total scattering powder diffraction has led to an increased application of real-space structure analysis using the pair distribution function. Currently, the analytical…
Equations for the reduced structure function and atomic pair distribution function (PDF) of a textured polycrystalline sample are formulated in terms of the orientational distribution function (ODF) and the structure function from a single…
FLAC is a program to calculate the small-angle neutron scattering intensity of highly packed polydisperse systems of neutral or charged hard spheres within the Percus-Yevick and the Mean Spherical Approximation closures, respectively. The…
Diffusing-wave spectroscopy is a powerful technique which consists in measuring the temporal correlation function of the intensity of light multiply scattered by a medium. In this paper, we apply this technique to cold atoms under purely…
We extends pair distribution function (PDF) analysis into the small-angle scattering (SAS) regime and describe the data collection protocol for optimum data quality. We also present the PDFgetS3 software package that can be readily used to…
We develop a software package SPADExp (simulator of photoemission angular distribution for experiments) to calculate the photoemission angular distribution (PAD), which is the momentum dependence of spectrum intensity in angle-resolved…
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the direct random phase approximation (RPA) or second-order…
In this paper we develop a technique for determining interatomic potentials in materials in the quantum regime from single--shell Extended X-ray Absorption Spectroscopy (EXAFS) spectra. We introduce a pair distribution function, based on…
SUePDF is a graphic-user-interface program written in MATLAB to achieve quantitative pair distribution functions (PDF) from electron diffraction data. The program facilitates the structural studies of amorphous materials and small…
A cloud-hosted web-based software application, nmfMapping, for carrying out a nonnegative matrix factorization of a set of powder diffraction or atomic pair distribution function datasets is described. This app allows structure scientists…
Photoelectron Angular Distributions (PADs) resulting from 800 nm and 1300 nm strong field ionization of impulsively aligned CF$_3$I molecules were analyzed using time-dependent density functional theory (TDDFT). The normalized difference…
Structure-property relationships in ordered materials have long been a core principle in materials design. However, the intentional introduction of disorder into materials provides structural flexibility and thus access to material…
We investigate the electromagnetic propagation in two-dimensional photonic crystals, formed by parallel dielectric cylinders embedded a uniform medium. The frequency band structure is computed using the standard plane-wave expansion method,…
The diffraction spectrum of coherent waves scattered from fractal supports is calculated exactly. The fractals considered are of the class generated iteratively by successive dilations and translations, and include generalizations of the…
This work thoroughly examines several analytical tools, each possessing a different level of mathematical intricacy, for the purpose of characterizing the orientation distribution function of elongated objects under flow. Our investigation…
Polycrystalline materials, such as metals, are comprised of heterogeneously oriented crystals. Observed crystal orientations are modelled as a sample from an orientation distribution function (ODF), which determines a variety of material…
X-ray polarimetric measurements are based on studying the distribution of the directions of scattered photons or photoelectrons and on the search of a sinusoidal modulation with a period of {\pi}. We developed two tools for investigating…
The fractal dimension of a surface allows its degree of roughness to be characterized quantitatively. However, limited effort is attempted to calculate the fractal dimension of surfaces computed from precisely known atomic coordinates from…
The orientational distribution function of the nematic phase of the semi-flexible rod-like virus fd is measured by x-ray diffraction as a function of concentration and ionic strength. The angular distribution of the scattered intensity from…
If a point particle moves chaotically through a periodic array of scatterers the associated transport coefficients are typically irregular functions under variation of control parameters. For a piecewise linear two-parameter map we analyze…