Related papers: SUePDF: a program to obtain quantitative pair dist…
A general spherical harmonics method is described for extracting anisotropic pair distribution functions (PDF) in this work. In the structural study of functional crystallized materials, the investigation of the local structures under the…
SAXSFit is a computer analysis program that has been developed to assist in the fitting of small-angle x-ray and neutron scattering spectra primarily from nanoparticles (nanopores). The fitting procedure yields the pore or particle size…
Continuously comparing theory predictions to experimental data is a common task in analysis of particle physics such as fitting parton distribution functions (PDFs). However, typically, both the computation of scattering amplitudes and the…
In this work, we explored data acquisition protocols and improved data reduction protocols using PDFgetX3 to obtain reliable data for atomic pair distribution function (PDF) analysis from a laboratory-based Mo x-ray source. A variable…
In this thesis we investigate high throughput computational methods for processing large quantities of data collected from synchrotrons and their application to spectral analysis of powder diffraction data. We also present the main product…
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…
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…
The spherically averaged structure function $\soq$ obtained from pulsed neutron powder diffraction contains both elastic and inelastic scattering via an integral over energy. The Fourier transformation of $\soq$ to real space, as is done in…
Shape2SAS is a web application that allows researchers and students to build intuition and understanding of small-angle scattering. It is available at https://somo.chem.utk.edu/shape2sas. The user defines a model of arbitrary shape by…
A new approach is presented to obtain candidate structures from atomic pair distribution function (PDF) data in a highly automated way. It fetches, from web-based structural databases, all the structures meeting the experimenter's search…
An image plate (IP) detector coupled with high energy synchrotron radiation was used for atomic pair distribution function (PDF) analysis, with high probed momentum transfer \Qmax $\leq 28.5$ \RAA from crystalline materials. Materials with…
The diffraction patterns of crystalline materials with local order contain sharp Bragg reflections as well as highly structured diffuse scattering. The instrumental requirements, experimental parameters and data processing techniques for…
A "meta-analysis" is a method for comparison and combination of nonperturbative parton distribution functions (PDFs) in a nucleon obtained with heterogeneous procedures and assumptions. Each input parton distribution set is converted into a…
We present the software framework underlying the NNPDF4.0 global determination of parton distribution functions (PDFs). The code is released under an open source licence and is accompanied by extensive documentation and examples. The code…
Here we explore the use of scanning electron diffraction coupled with electron atomic pair distribution function analysis (ePDF) to understand the local order as a function of position in a complex multicomponent system, a hot rolled,…
Understanding structure-property relationships is essential for advancing technologies based on thin films. X-ray pair distribution function (PDF) analysis can access relevant atomic structure details spanning local-, mid-, and long-range…
Experimental data in Particle and Nuclear physics, Particle Astrophysics and Radiation Protection Dosimetry are obtained from experimental facilities comprising a complex array of sensors, electronics and software. Computer simulation is…
Transverse and longitudinal electroweak gauge boson parton distribution functions (PDFs) are computed in terms of deep-inelastic scattering structure functions, following the recently developed method to determine the photon PDF. The…
The analysis of ultrafast electron diffraction (UED) data from low-symmetry single crystals of small molecules is often challenged by the difficulty of assigning unique Laue indices to the observed Bragg reflections. For a variety of…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…