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The discovery of new structural and functional materials is driven by phase identification, often using X-ray diffraction (XRD). Automation has accelerated the rate of XRD measurements, greatly outpacing XRD analysis techniques that remain…
We present detailed elaboration and first generally applicable linearization routines of the \textit{Parameter Space Concept} (PSC) for determining 1-dimensionally projected structures of $m$ independent scatterers. This crystal…
Powder X-ray diffraction (XRD) is a foundational technique for characterizing crystalline materials. However, the reliable interpretation of XRD patterns, particularly in multiphase systems, remains a manual and expertise-demanding task. As…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…
X-ray diffraction (XRD) data acquisition and analysis is among the most time-consuming steps in the development cycle of novel thin-film materials. We propose a machine-learning-enabled approach to predict crystallographic dimensionality…
Dynamical diffraction effects always play a role when working with perfect single crystals. The penetration of X-rays respect to the surface normal during diffraction (extinction depth, $1/\sigma_e$) in perfect single crystals does not have…
Based on kinematic model of parametric X-ray Radiation (PXR), an approach for calculation of PXR characteristics (spectrum, intensity, polarization and yield) has been developed. The approach allows to take into account the beam divergence,…
This paper explores the lowest data resolution at which the partial structure R1 (pR1) method can determine a small-molecule crystal structure. Three specific structures have been studied. For a structure having 4 S atoms out of total 32…
A growing number of shock compression experiments, especially those involving laser compression, are taking advantage of in situ x-ray diffraction as a tool to interrogate structure and microstructure evolution. Although these experiments…
Conventional X-ray methods use incoming plane waves and result in discrete diffraction patterns when scattered at crystals. Here we find, by a systematic method, incoming waveforms which exhibit discrete diffraction patterns when scattered…
During the last five years, serial femtosecond crystallography using x-ray laser pulses has developed into a powerful technique for determining the atomic structures of protein molecules from micrometer and sub-micrometer sized crystals.…
The use of coherent x-ray beams has been greatly developing for the past decades. They are now used by a wide scientific community to study biological materials, phase transitions in crystalline materials, soft matter, magnetism, strained…
Analyzing large X-ray diffraction (XRD) datasets is a key step in high-throughput mapping of the compositional phase diagrams of combinatorial materials libraries. Optimizing and automating this task can help accelerate the process of…
The application of powder diffraction methods in two-dimensional crystallography is regarded as intractable because of the uncertainties associated with overlapping reflections. Here, we report an approach that resolves these ambiguities…
Understanding the processes of perovskite crystallization is essential for improving the properties of organic solar cells. In situ real-time grazing-incidence X-ray diffraction (GIXD) is a key technique for this task, but it produces large…
Phase invariants are important pieces of information about the atomic structures of crystals. There are several mathematical methods in X-ray crystallography to estimate phase invariants. The multi-wave diffraction phenomenon offers a…
Transmission electron diffraction is a powerful and versatile structural probe for the characterization of a broad range of materials, from nanocrystalline thin films to single crystals. With recent developments in fast electron detectors…
This paper was motivated by the articles "Same or different - that is the question" in CrystEngComm (July 2020) and "Change to the definition of a crystal" in the IUCr newsletter (June 2021). Experimental approaches to crystal comparisons…
X-ray single particle imaging (SPI) has offered the potential to visualize structures of biomolecules at near-atomic resolution. However, state-of-the-art structures at X-ray free electron lasers (XFELs) are limited to moderate resolution,…
Nuclear Magnetic Resonance (NMR) spectroscopy is particularly well-suited to determine the structure of molecules and materials in powdered form. Structure determination usually proceeds by finding the best match between experimentally…