The pair angle distribution function (PADF) is a three- and four-atom correlation function that characterizes the local angular structure of disordered materials, particles or nanocrystalline materials. The PADF can be measured using X-ray or electron fluctuation diffraction data, which can be collected by scanning or flowing a structurally disordered sample through a focused beam. It is a natural generalization of established pair distribution methods, which do not provide angular information. The software package provides tools to calculate the PADF from fluctuation diffraction data. The package includes tools for calculating the intensity correlation function, which is a necessary step in the PADF calculation and also the basis for other fluctuation scattering analysis techniques.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11151669 | PMC |
| http://dx.doi.org/10.1107/S1600576724002796 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Shape-responsive host-guest chemistry: metal-free tetracationic porphyrin nonplanarity promoted by clay mineral interactions assessed by theoretical simulations.
Dalton Trans
January 2025
Departamento de Física dos Materiais e Mecânica, Instituto de Física, Universidade de São Paulo, C. P. 66318, São Paulo, SP, 05508-090, Brazil.
Distortions in the porphyrin core from planarity can trigger a unique structure-property relationship, imparting its basicity, chemical stability, redox potential, and excited-state energetics, among other properties. The colour change promoted by such distortion is signed by red shifts in its electronic absorption spectra. The adsorption of guest -substituted free-base porphyrin species onto inorganic hosts, such as clay minerals (layered aluminium or magnesium silicates), is known to further promote colour changes.
View Article and Find Full Text PDFInsights into the behaviour of phosphorylated DNA breaks from molecular dynamic simulations.
Comput Biol Chem
December 2024
Faculty of Biochemistry and Molecular Medicine, University of Oulu, PO Box 5400, Oulu 90014, Finland; Biocenter Oulu, University of Oulu, PO Box 5400, Oulu 90014, Finland. Electronic address:
Single-stranded breaks (SSBs) are the most frequent DNA lesions threatening genomic integrity-understanding how DNA sensor proteins recognize certain SSB types is crucial for studies of the DNA repair pathways. During repair of damaged DNA the final SSB that is to be ligated contains a 5'-phosphorylated end. The present work employed molecular simulation (MD) of DNA with a phosphorylated break in solution to address multiple questions regarding the dynamics of the break site.
View Article and Find Full Text PDFFeshbach hypothesis of high-Tc superconductivity in cuprates.
Nat Commun
January 2025
Department of Physics and Arnold Sommerfeld Center for Theoretical Physics (ASC), Ludwig-Maximilians-Universität München, München, Germany.
Article Synopsis
- The study explores strong pairing mechanisms in many-body physics, particularly through a Feshbach perspective, focusing on interactions in Fermi-Hubbard models related to doped Mott insulators.
- It theorizes the presence of a low-energy excited state of two holes that facilitates near-resonant interactions, which aligns with observed behaviors in cuprate materials.
- The authors propose experimental methods like cARPES and pair-tunneling measurements to test their theories, suggesting a link between emergent Feshbach resonances and superconductivity in antiferromagnetic Mott insulators.
Magnetic topological Weyl fermions in half-metallic InCoSe.
J Phys Condens Matter
January 2025
Shandong University, Binhai Road 72, Jimo, Qingdao, Shandong, 266237, CHINA.
Magnetic Weyl semimetals (WSM) have recently attracted much attention due to their potential in realizing strong anomalous Hall effects. Yet, how to design such systems remains unclear. Based on first-principles calculations, we show here that the ferromagnetic half-metallic compound InCoSehas several pairs of Weyl points and is hence a good candidate for magnetic WSM.
View Article and Find Full Text PDF[Cataracts extraction combined with multifocal intraocular lens optic implantation in Berger space in school-age children with cataracts].
Zhonghua Yan Ke Za Zhi
January 2025
Eye Institute of Shandong First Medical University, Qingdao Eye Hospital of Shandong First Medical University, State Key Laboratory Cultivation Base, Shandong Key Laboratory of Eye Diseases, School of Ophthalmology, Shandong First Medical University, Qingdao266071, China.
To evaluate the safety and efficacy of cataract extraction combined with multifocal intraocular lens (IOL) optic implantation in Berger space in school-age children with cataracts. It was a prospective study. The clinical data of school-age children with cataract who underwent cataract extraction combined with multifocal IOL implantation at Qingdao Eye Hospital of Shandong First Medical University from January 2019 to June 2023 were collected.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!