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Quorum Cyber accelerates growth with strategic acquisition of Difenda

Quorum Cyber - with offices in Edinburgh, UK, and Tampa, Florida – has acquired Difenda, a Canadian-based, full-stack Microsoft Security Managed Services company. The announcement underscores Quorum Cyber's global momentum and strengthens its position as a leader of Microsoft Security services. 



  • Surveillance and Security

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Endor Labs releases report on Open Source Software Dependency Management

Endor Labs, the open source software security solutions provider, has released The 2024 Dependency Management Report, which consolidates extensive original and third-party research into the current state of security in the software dependency lifecycle that represents the foundation for all application development.




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New Forter report finds UK consumer ‘Trust Premium’ rises, but checkout friction and unfriendly policies are costing British retailers

Forter, the Trust Platform for digital commerce, has released findings from its 2024 Consumer Trust Premium Report, which explores the evolving relationship between consumer shopping habits and brand trust, based on 2,000 survey respondents in the US and UK.




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Futura forges alliance with Shipster to create end-to-end software solution

Shipster, a custom shipping integration platform, and Futura Retail Solutions, an advanced retail and warehouse management software, have announced a strategic partnership to target growing omni-channel retail markets.




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Russia's largest bank sends huge package of documents to China for its first branch

Sberbank — Russia's largest state-owned bank — has the only foreign branch in India. In early November it was reported that Sberbank was going to open a branch in China. According to Alexander Vedyakhin, deputy chairman of the board, all the necessary documents have been sent to China, RBC reports. "We have been communicating with the People's Bank of China a lot lately. We have sent a massive package of documents there, as the Chinese regulator is very meticulous about documents. I hope that by the end of 2023 we will be able to open a branch in China. It usually takes 1.5-2 years, but we hope that by the end of 2023 we will already have a branch in this country,” Alexander Vedyakhin said. Sberbank opened a representative office in China in 2010; A representative office of Sberbank appeared in Germany in 2009; Sberbank has only one branch abroad — in New Delhi, India. After the start of the Russian special operation in Ukraine, Sberbank came under sanctions from Western states: the United States and Great Britain froze the bank's assets and banned citizens from doing business with it, whereas the EU disconnected Sberbank from the SWIFT interbank data exchange system.




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Ikea extends trademark rights in Russia until 2033

IKEA extended the right to its trademark in Russia until August 2033. The IKEA trademark package included: the yellow-blue logo, a full list of company services and the right to officially sell its products in Russia. The headquarters of the corporation in the Netherlands submitted an application to Rospatent on August 1, 2023. The application was approved on February 2.




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Established vendors and new entrants compete in buoyant self-checkout market

2022 was the second highest year of activity in the global self-checkout market, according to a brand-new report from RBR Data Services, a division of Datos Insights. Global EPOS and Self-Checkout 2023 shows that with an ever-wider range of retailers embracing the technology, competition in the market remains fierce.




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Over the next 10 years, the market for 3D printing powder will expand tremendously.

According to a report from Adroit Market Research, 3D printing powder market is projected to grow at a CAGR of 26.6% between 2021 and 2031.




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Ukraine's Kursk operation failure will lead to tremendous consequences

The Ukrainian Foreign Ministry stated that Kyiv was not interested in appropriating the territories of the Kursk region of Russia. This means that the march of the Ukrainian Armed Forces "to Kursk and Voronezh" is over with. "Ukraine is not interested in appropriating the territories of the Kursk region" — Ukrainian Foreign Ministry 'Ukraine does not need what is foreign' Ukrainian Foreign Ministry spokesman Georgy Tykhy said that the offensive of the Ukrainian Armed Forces in the Kursk region was needed "to protect the lives of our people" rather than to capture Russian territories.




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swop 2024: Year-end packaging roundup

Shanghai World of Packaging (swop) will take centre stage from November 18 to 20, 2024, at the Shanghai New International Expo Centre.



  • Exhibitions and Events
  • Retail Supply Chain

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Hendren v. Campbell: Decision Against a Creationist Textbook

Added August 20, 2006: A 1977 decision of an Indiana superior court ruling against a textbook produced by the Creation Research Society. In some respects this case resembles a young-earth creationist version of the 2005 Kitzmiller case. Introductory material, links, as well as the full text of the judge's memorandum opinion are provided.




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Paysend launches instant cross-border payouts to China UnionPay cards

Paysend has launched instant and simple cross-border payouts to China UnionPay cards for its Enterprise customers.




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Paysend launches ‘Paysend Libre’ in Mexico powered by Mastercard

Paysend and Mastercard have partnered to launch Paysend Libre in Mexico in a move to drive financial inclusion in a region where the majority of the population is still underbanked or unbanked.




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How video technology is transforming casinos and high-end resorts

Casinos and high-end resorts are constantly challenged to provide a personalized and engaging guest experience while maximizing revenue and operational efficiency.The growing demand for immersive, tailored experiences means that traditional analog video systems are no longer sufficient.




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Datalogic Memor 30/35 achieves rugged Certification under Android Enterprise Recommended (AER) Program

Datalogic, the global provider of automatic data capture and industrial automation solutions, has announced that the Memor 30/35 has been officially certified as a rugged device under the prestigious Android Enterprise Recommended (AER) program, meeting and surpassing key standards set by Android.




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Max! Millie! How Four-Legged Friends Can 'Heel' Military Veterans

Dogs are the bounding balls of energy that greet us at the door, and the beloved companions that curl up with us at night, yet for many military veterans, they're also a vital support, helping manage their everyday wellbeing and promote positive mental health.




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Expert Available: GOP Sets Sights on Legislative Agenda for Trump's First 100 Days

House Republicans are preparing a legislative agenda for Trump's first 100 days in office. ...




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When Countries Hide Their True Public Debt, They Hurt Themselves, Their Citizens and Their Lenders

Global public debt may soon collectively catch up to the worldwide gross domestic product (GDP), likely matching it by 2030. New research from a Notre Dame economist suggests that this could happen even sooner, thanks to countries' hidden debts. This misreported debt can lead to higher interest rates for borrowers and lower recovery rates for lenders, suggesting indirect adverse effects on global financial stability and consumer welfare.




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Defense Chief: Sending Observation Team Does Not Constitute Overseas Deployment

[Politics] :
Defense Minister Kim Yong-hyun on Monday reiterated that sending an observation team to Ukraine is necessary for protecting national interest. During a National Assembly National Defense Committee session, Minister Kim said sending an observation team differs from troop deployment. He explained that a ...

[more...]




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Ruling Party Floor Leader to Recommend President Veto First Lady Special Counsel Bill

[Politics] :
If the opposition unilaterally passes a bill mandating a special counsel investigation targeting first lady Kim Keon-hee, ruling People Power Party floor leader Choo Kyung-ho has said he will strongly recommend a presidential veto.  At a party Supreme Council meeting Monday, Choo said the ruling party ...

[more...]




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Yoon to Attend APEC Summit in Peru, G20 Summit in Brazil

[Politics] :
President Yoon Suk Yeol will visit Peru and Brazil between this coming Thursday and next Thursday to attend the Asia-Pacific Economic Cooperation and Group of 20 summits. During his trip to South America, Yoon will also work to arrange bilateral meetings with the leaders of Japan and China while also ...

[more...]




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Defense Chief: S. Korea Won’t Send Troops to Support Ukraine

[Inter-Korea] :
Defense minister Kim Yong-hyun said Wednesday that South Korea is not considering sending troops to support Ukraine.  The minister made the remarks during a meeting with reporters in Washington, while visiting the United States to attend the annual Security Consultative Meeting. When asked how the ...

[more...]




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N. Korean Leader Defends ICBM Test

[Inter-Korea] :
North Korean leader Kim Jong-un has defended Thursday’s intercontinental ballistic missile(ICBM) test, calling it an appropriate military action that shows other countries the North is serious about counteracting threats to its security.  The state-run Korean Central News Agency(KCNA) said Kim made the ...

[more...]




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2024 Paris Paralympics Ends with Closing Ceremony

[Sports] :
The 2024 Paris Paralympics came to a close on Sunday after a 12-day run.  The global sports festival wrapped up Sunday night with a glitzy closing ceremony at the Stade de France in Saint-Denis, near Paris. About 44-hundred athletes with disabilities competed in 22 sporting events, representing 169 ...

[more...]




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KBO Tops 10 Mln Mark in Attendance for 1st Time Ever

[Sports] :
South Korea’s professional baseball league has passed the ten million mark in attendance for the first time ever.  According to the Korea Baseball Organization(KBO), cumulative attendance for the 2024 season came to ten million, 20-thousand-758 as of Sunday, with over 77-thousand tickets sold for four ...

[more...]




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Unusually Hot September to Ease This Weekend

[Science] :
Korea is experiencing an unusually hot September, with thermometers reaching up to 38 degrees Celsius in Gokseong, South Jeolla Province, and Jinju, South Gyeongsang Province, on Tuesday.  Temperatures in most regions in the south and inland areas of the Chungcheong provinces, including Gwangju; Namwon, ...

[more...]




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Yoon to Attend APEC, G-20 Summits

[Politics] :
President Yoon Suk Yeol is set to depart Thursday for an eight-day, five-night trip to attend the Asia-Pacific Economic Cooperation(APEC) summit in Peru and the Group of 20(G-20) summit in Brazil. Principal deputy national security adviser Kim Tae-hyo said during a briefing at the presidential office on ...

[more...]




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Exhibit to Highlight Calligraphy by Korean Independence Fighter Ahn Jung-geun

[Culture] :
 Calligraphy by the late Korean independence fighter Ahn Jung-geun will soon be on display for the South Korean public. According to the National Museum of Korean Contemporary History, a special exhibition on Ahn’s writings will open Thursday in cooperation with the Ahn Junggeun Memorial Association ...

[more...]




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16 Family-friendly April Fools' Pranks To Pull This Year

As April Fools' Day draws near, many are on the lookout for the best April Fools' pranks to strike the perfect balance between fun and family-friendly. This tradition, rooted in jest and joy, offers a unique opportunity to engage in humorous antics that lead to a good laugh without crossing the line.




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30 Halloween Costumes Ideas That Are DIY-Friendly

We've all been there: Spooky season has arrived, and you don't have any costume ideas for Halloween. Whether you're a casual fan of the holiday who is looking for a good Halloween costume, or a long time devotee of All Hallow's Eve who wants to top last year's effort, we've got you covered with some great Halloween costume ideas.




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How to End an E-Mail: 21 Professional and Personal Sign-Offs

The perfect email deserves the perfect ending. But what is the right way to close an email? Well, that depends on who will be reading it.




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WiFi Extender vs. Booster: What's the Best Choice for You?

Whether you're streaming your favorite shows, participating in virtual meetings or just browsing the internet, the quality of your WiFi network plays a crucial role in your overall online experience. WiFi signal issues can be frustrating — but luckily, there are multiple tools you can use to improve WiFi coverage.




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Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles

A novel approach to computationally enhance the sampling of molecular crystal structures is proposed and tested. This method is based on the use of extended variables coupled to a Monte Carlo based crystal polymorph generator. Inspired by the established technique of quasi-random sampling of polymorphs using the rigid molecule constraint, this approach represents molecular clusters as extended variables within a thermal reservoir. Polymorph unit-cell variables are generated using pseudo-random sampling. Within this framework, a harmonic coupling between the extended variables and polymorph configurations is established. The extended variables remain fixed during the inner loop dedicated to polymorph sampling, enforcing a stepwise propagation of the extended variables to maintain system exploration. The final processing step results in a polymorph energy landscape, where the raw structures sampled to create the extended variable trajectory are re-optimized without the thermal coupling term. The foundational principles of this approach are described and its effectiveness using both a Metropolis Monte Carlo type algorithm and modifications that incorporate replica exchange is demonstrated. A comparison is provided with pseudo-random sampling of polymorphs for the molecule coumarin. The choice to test a design of this algorithm as relevant for enhanced sampling of crystal structures was due to the obvious relation between molecular structure variables and corresponding crystal polymorphs as representative of the inherent vapor to crystal transitions that exist in nature. Additionally, it is shown that the trajectories of extended variables can be harnessed to extract fluctuation properties that can lead to valuable insights. A novel thermodynamic variable is introduced: the free energy difference between ensembles of Z' = 1 and Z' = 2 crystal polymorphs.




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Position-independent product increase rate in a shaker mill revealed by position-resolved in situ synchrotron powder X-ray diffraction

The position- and time-resolved monitoring of a mechanochemical reaction using synchrotron powder X-ray diffraction revealed a position-independent increase rate of product in the jar of a shaker mill.




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High accuracy, high resolution measurements of fluorescence in manganese using extended-range high-energy-resolution fluorescence detection

We explain analysis of RIXS, HERFD and XR-HERFD data to discover new physical processes in manganese and manganese-containing materials, by applying our new technique XR-HERFD, developed from high resolution RIXS and HERFD.




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Position-independent product increase rate in a shaker mill revealed by position-resolved in situ synchrotron powder X-ray diffraction

We investigated the position and time dependence of a mechanochemical reaction induced by ball milling using in situ synchrotron powder X-ray diffraction with changing X-ray irradiation position. The mechanochemical reduction of AgCl with Cu was monitored in situ with the X-rays incident at two different vertical positions on the jar. Our previously developed multi-distance Rietveld method was applied to analyze the in situ diffraction data with a 1 min resolution. Both the vertical and the horizontal sample positions were determined using the sample-to-detector distances from the in situ data. Position dependence was found in the powder spreading and induction time. We reveal that the increase rate of the product is independent of the sample position when measured with a 1 min time resolution, confirming the validity of in situ monitoring of part of the space in a milling jar for a gradual mechanochemical reaction.




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Periodic diffraction from an aperiodic monohedral tiling – the Spectre tiling. Addendum

This article describes the diffraction pattern (2-periodic Fourier transform) from the vertices of a large patch of the recently discovered `Spectre' tiling – a strictly chiral aperiodic monotile. It was reported recently that the diffraction pattern of the related weakly chiral aperiodic `Hat' monotile was 2-periodic with chiral plane-group symmetry p6 [Kaplan et al. (2024). Acta Cryst. A80, 72–78]. The diffraction periodicity arises because the Hat tiling is a systematic aperiodic deletion of vertices from the 2-periodic hexagonal mta tiling. Despite the similarity of the Hat and Spectre tilings, the Spectre tiling is not aligned with a 2-periodic lattice, and its diffraction pattern is non-periodic with chiral point symmetry 6 about the origin.




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Treatment of multiple-beam X-ray diffraction in energy-dependent measurements

During X-ray diffraction experiments on single crystals, the diffracted beam intensities may be affected by multiple-beam X-ray diffraction (MBD). This effect is particularly frequent at higher X-ray energies and for larger unit cells. The appearance of this so-called Renninger effect often impairs the interpretation of diffracted intensities. This applies in particular to energy spectra analysed in resonant experiments, since during scans of the incident photon energy these conditions are necessarily met for specific X-ray energies. This effect can be addressed by carefully avoiding multiple-beam reflection conditions at a given X-ray energy and a given position in reciprocal space. However, areas which are (nearly) free of MBD are not always available. This article presents a universal concept of data acquisition and post-processing for resonant X-ray diffraction experiments. Our concept facilitates the reliable determination of kinematic (MBD-free) resonant diffraction intensities even at relatively high energies which, in turn, enables the study of higher absorption edges. This way, the applicability of resonant diffraction, e.g. to reveal the local atomic and electronic structure or chemical environment, is extended for a vast majority of crystalline materials. The potential of this approach compared with conventional data reduction is demonstrated by the measurements of the Ta L3 edge of well studied lithium tantalate LiTaO3.




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Grazing-incidence synchrotron radiation diffraction studies on irradiated Ce-doped and pristine Y-stabilized ZrO2 at the Rossendorf beamline

In this work, Ce-doped yttria-stabilized zirconia (YSZ) and pure YSZ phases were subjected to irradiation with 14 MeV Au ions. Irradiation studies were performed to simulate long-term structural and microstructural damage due to self-irradiation in YSZ phases hosting alpha-active radioactive species. It was found that both the Ce-doped YSZ and the YSZ phases had a reasonable tolerance to irradiation at high ion fluences and the bulk crystallinity was well preserved. Nevertheless, local microstrain increased in all compounds under study after irradiation, with the Ce-doped phases being less affected than pure YSZ. Doping with cerium ions increased the microstructural stability of YSZ phases through a possible reduction in the mobility of oxygen atoms, which limits the formation of structural defects. Doping of YSZ with tetravalent actinide elements is expected to have a similar effect. Thus, YSZ phases are promising for the safe long-term storage of radioactive elements. Using synchrotron radiation diffraction, measurements of the thin irradiated layers of the Ce-YSZ and YSZ samples were performed in grazing incidence (GI) mode. A corresponding module for measurements in GI mode was developed at the Rossendorf Beamline and relevant technical details for sample alignment and data collection are also presented.




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Efficient end-to-end simulation of time-dependent coherent X-ray scattering experiments

Physical optics simulations for beamlines and experiments allow users to test experiment feasibility and optimize beamline settings ahead of beam time in order to optimize valuable beam time at synchrotron light sources like NSLS-II. Further, such simulations also help to develop and test experimental data processing methods and software in advance. The Synchrotron Radiation Workshop (SRW) software package supports such complex simulations. We demonstrate how recent developments in SRW significantly improve the efficiency of physical optics simulations, such as end-to-end simulations of time-dependent X-ray photon correlation spectroscopy experiments with partially coherent undulator radiation (UR). The molecular dynamics simulation code LAMMPS was chosen to model the sample: a solution of silica nanoparticles in water at room temperature. Real-space distributions of nanoparticles produced by LAMMPS were imported into SRW and used to simulate scattering patterns of partially coherent hard X-ray UR from such a sample at the detector. The partially coherent UR illuminating the sample can be represented by a set of orthogonal coherent modes obtained by simulation of emission and propagation of this radiation through the coherent hard X-ray (CHX) scattering beamline followed by a coherent-mode decomposition. GPU acceleration is added for several key functions of SRW used in propagation from sample to detector, further improving the speed of the calculations. The accuracy of this simulation is benchmarked by comparison with experimental data.




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PINK: a tender X-ray beamline for X-ray emission spectroscopy

A high-flux beamline optimized for non-resonant X-ray emission spectroscopy (XES) in the tender X-ray energy range has been constructed at the BESSY II synchrotron source. The beamline utilizes a cryogenically cooled undulator that provides X-rays over the energy range 2.1 keV to 9.5 keV. This energy range provides access to XES [and in the future X-ray absorption spectroscopy (XAS)] studies of transition metals ranging from Ti to Cu (Kα, Kβ lines) and Zr to Ag (Lα, Lβ), as well as light elements including P, S, Cl, K and Ca (Kα, Kβ). The beamline can be operated in two modes. In PINK mode, a multilayer monochromator (E/ΔE ≃ 30–80) provides a high photon flux (1014 photons s−1 at 6 keV and 300 mA ring current), allowing non-resonant XES measurements of dilute substances. This mode is currently available for general user operation. X-ray absorption near-edge structure and resonant XAS techniques will be available after the second stage of the PINK commissioning, when a high monochromatic mode (E/ΔE ≃ 10000–40000) will be facilitated by a double-crystal monochromator. At present, the beamline incorporates two von Hamos spectrometers, enabling time-resolved XES experiments with time scales down to 0.1 s and the possibility of two-color XES experiments. This paper describes the optical scheme of the PINK beamline and the endstation. The design of the two von Hamos dispersive spectrometers and sample environment are discussed here in detail. To illustrate, XES spectra of phosphorus complexes, KCl, TiO2 and Co3O4 measured using the PINK setup are presented.




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TomoPyUI: a user-friendly tool for rapid tomography alignment and reconstruction

The management and processing of synchrotron and neutron computed tomography data can be a complex, labor-intensive and unstructured process. Users devote substantial time to both manually processing their data (i.e. organizing data/metadata, applying image filters etc.) and waiting for the computation of iterative alignment and reconstruction algorithms to finish. In this work, we present a solution to these problems: TomoPyUI, a user interface for the well known tomography data processing package TomoPy. This highly visual Python software package guides the user through the tomography processing pipeline from data import, preprocessing, alignment and finally to 3D volume reconstruction. The TomoPyUI systematic intermediate data and metadata storage system improves organization, and the inspection and manipulation tools (built within the application) help to avoid interrupted workflows. Notably, TomoPyUI operates entirely within a Jupyter environment. Herein, we provide a summary of these key features of TomoPyUI, along with an overview of the tomography processing pipeline, a discussion of the landscape of existing tomography processing software and the purpose of TomoPyUI, and a demonstration of its capabilities for real tomography data collected at SSRL beamline 6-2c.




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MLgrating: a program for simulating multilayer gratings for tender X-ray applications

Multilayer gratings are increasingly popular optical elements at X-ray beamlines, as they can provide much higher photon flux in the tender X-ray range compared with traditional single-layer coated gratings. While there are several proprietary software tools that provide the functionality to simulate the efficiencies of such gratings, until now the X-ray community has lacked an open-source alternative. Here MLgrating is presented, a program for simulating the efficiencies of both multilayer gratings and single-layer coated gratings for X-ray applications. MLgrating is benchmarked by comparing its output with that of other software tools and plans are discussed for how the program could be extended in the future.




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In situ characterization of stresses, deformation and fracture of thin films using transmission X-ray nanodiffraction microscopy. Corrigendum

Errors in variable subscripts, equations and Fig. 8 in Section 3.2 of the article by Lotze et al. [(2024). J. Synchrotron Rad. 31, 42–52] are corrected.




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2-{3-Methyl-2-[(2Z)-pent-2-en-1-yl]cyclo­pent-2-en-1-yl­idene}-N-phenylhydrazinecarbo­thio­amide. Corrigendum

In the paper by Oliveira et al. [IUCrData (2023), 8, x230971], there was an error in the name of the first author.




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Formation of extended polyiodides at large cation templates

By studying the structures of (μ-1,4,10,13-tetra­thia-7,16-di­aza­cyclo­octa­deca­ne)bis[iodidopalladium(II)] diiodide penta­(diiodine), [Pd2I2(C12H26N2S4)](I)2·5I2 or [Pd2I2([18]aneN2S4)](I)2·(I2)5, and 4,7,13,16,21,24-hexa­oxa-1,10-diazo­niabi­cyclo­[8.8.8]hexa­cosane triiodide iodide hemi­penta­(diiodine) di­chloro­methane mono­solvate, C18H38N2O62+·I3−·I−·2.5I2·CH2Cl2 or [H2([2.2.2]cryptand)](I3)(I)(I2)2.5·CH2Cl2, we confirm the structural variety of extended polyiodides achievable upon changing the shape, charge and dimensions of the cation template, by altering the synthetic strategy adopted and/or the experimental conditions. Although it is still often difficult to characterize discrete [I2m+n]n− polyiodides higher than I3− on the basis of structural parameters, such as I—I bond distances, FT–Raman spectroscopy appears to identify them as aggregates of I2, I− and (symmetric or slightly asymmetric) I3− building blocks linked by I⋯I inter­actions of varying strengths. However, because FT–Raman spectroscopy carries no information about the topological features of extended polyiodides, the two techniques should therefore be applied in combination to enhance the analysis of this kind of compounds.




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Community recommendations on cryoEM data archiving and validation

In January 2020, a workshop was held at EMBL-EBI (Hinxton, UK) to discuss data requirements for the deposition and validation of cryoEM structures, with a focus on single-particle analysis. The meeting was attended by 47 experts in data processing, model building and refinement, validation, and archiving of such structures. This report describes the workshop's motivation and history, the topics discussed, and the resulting consensus recommendations. Some challenges for future methods-development efforts in this area are also highlighted, as is the implementation to date of some of the recommendations.




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Biophysical and structural study of La Crosse virus endonuclease inhibition for the development of new antiviral options

The large Bunyavirales order includes several families of viruses with a segmented ambisense (−) RNA genome and a cytoplasmic life cycle that starts by synthesizing viral mRNA. The initiation of transcription, which is common to all members, relies on an endonuclease activity that is responsible for cap-snatching. In La Crosse virus, an orthobunyavirus, it has previously been shown that the cap-snatching endonuclease resides in the N-terminal domain of the L protein. Orthobunyaviruses are transmitted by arthropods and cause diseases in cattle. However, California encephalitis virus, La Crosse virus and Jamestown Canyon virus are North American species that can cause encephalitis in humans. No vaccines or antiviral drugs are available. In this study, three known Influenza virus endonuclease inhibitors (DPBA, L-742,001 and baloxavir) were repurposed on the La Crosse virus endonuclease. Their inhibition was evaluated by fluorescence resonance energy transfer and their mode of binding was then assessed by differential scanning fluorimetry and microscale thermophoresis. Finally, two crystallographic structures were obtained in complex with L-742,001 and baloxavir, providing access to the structural determinants of inhibition and offering key information for the further development of Bunyavirales endonuclease inhibitors.




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Current developments and trends in quantum crystallography

Quantum crystallography is an emerging research field of science that has its origin in the early days of quantum physics and modern crystallography when it was almost immediately envisaged that X-ray radiation could be somehow exploited to determine the electron distribution of atoms and molecules. Today it can be seen as a composite research area at the intersection of crystallography, quantum chemistry, solid-state physics, applied mathematics and computer science, with the goal of investigating quantum problems, phenomena and features of the crystalline state. In this article, the state-of-the-art of quantum crystallography will be described by presenting developments and applications of novel techniques that have been introduced in the last 15 years. The focus will be on advances in the framework of multipole model strategies, wavefunction-/density matrix-based approaches and quantum chemical topological techniques. Finally, possible future improvements and expansions in the field will be discussed, also considering new emerging experimental and computational technologies.




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Magnetic space groups versus representation analysis in the investigation of magnetic structures: the happy end of a strained relationship

In recent decades, sustained theoretical and software developments have clearly established that representation analysis and magnetic symmetry groups are complementary concepts that should be used together in the investigation and description of magnetic structures. Historically, they were considered alternative approaches, but currently, magnetic space groups and magnetic superspace groups can be routinely used together with representation analysis, aided by state-of-the-art software tools. After exploring the historical antagonism between these two approaches, we emphasize the significant advancements made in understanding and formally describing magnetic structures by embracing their combined use.