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Accurate crystal structure determination is critical across all scientific disciplines involving crystalline materials. However, solving and refining inorganic crystal structures from powder X-ray diffraction (PXRD) data is traditionally a…
Reproducible computational research (RCR) is the keystone of the scientific method for in silico analyses, packaging the transformation of raw data to published results. In addition to its role in research integrity, RCR has the capacity to…
Everyday, a vast stream of research documents is submitted to conferences, anthologies, journals, newsletters, annual reports, daily papers, and various periodicals. Many such publications use independent external specialists to review…
Experimental data in particle and nuclear physics, particle astrophysics, and radiation protection dosimetry are collected using experimental facilities that consist of a complex system of sensors, electronics, and software. Measured…
The core theme of X-ray crystallography is reconstructing the electron density distribution of crystals under the constraints of observed diffraction data. Nevertheless, the reconstruction of electron density distribution by straightforward…
The resolution of X-ray diffraction microscopy is limited by the maximum dose that can be delivered prior to sample damage. In the proposed Serial Crystallography method, the damage problem is addressed by distributing the total dose over…
Powder X-ray diffraction (pXRD) experiments are a cornerstone for materials structure characterization. Despite their widespread application, analyzing pXRD diffractograms still presents a significant challenge to automation and a…
Data analysis is a powerful tool in all experimental sciences. Statistical methods, such as sampling theory, computer technologies necessary for handling large amounts of data, skill in analysing information contained in different types of…
Complex decision-making is a prominent aspect of Requirements Engineering. This work presents the Bayesian network Requisites that predicts whether the requirements specification documents have to be revised. We show how to validate…
In analysis of X-ray diffraction data, identifying the crystalline phase is important for interpreting the material. The typical method is identifying the crystalline phase from the coincidence of the main diffraction peaks. This method…
Citations play an important role in researchers' careers as a key factor in evaluation of scientific impact. Many anecdotes advice authors to exploit this fact and cite prospective reviewers to try obtaining a more positive evaluation for…
The X-ray diffractometer in the laboratory is a crucial instrument for analyzing materials in science. It can be used on almost any crystal material, and if the machine parameters are appropriately controlled, it can offer a lot of…
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…
Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in…
The sharing and citation of research data is becoming increasingly recognized as an essential building block in scientific research across various fields and disciplines. Sharing research data allows other researchers to reproduce results,…
Peer review is a key activity intended to preserve the quality and integrity of scientific publications. However, in practice it is far from perfect. We aim at understanding how reviewers, including those who have won awards for reviewing,…
Molecular and polymeric crystals show a wide range of functional properties that arise from the interplay between the atomic-scale structure of their constituent molecules and the organization of these molecules within the crystal lattice…
X-ray diffraction (XRD) is an essential technique to determine a material's crystal structure in high-throughput experimentation, and has recently been incorporated in artificially intelligent agents in autonomous scientific discovery…
One of the virtues of peer review is that it provides a self-regulating selection mechanism for scientific work, papers and projects. Peer review as a selection mechanism is hard to evaluate in terms of its efficiency. Serious efforts to…
Serial diffraction of proteins requires an injection method to deliver protein molecules - preferably uncharged, fully hydrated, spatially oriented, and with high flux - into the crossed beams of an alignment laser and a focused probe beam…