The mol­ecular and crystal structure of a discrete [Ni8(μ4-OH)6(μ-4-Rpz)12]2− (R = H; pz = pyrazolate anion, C3H3N2−) cluster with an unprecedented, perfectly cubic arrangement of its eight Ni centers is reported, along with its lower-symmetry alkyl-functionalized (R = methyl and n-oct­yl) derivatives. Crystals of the latter two were obtained with two identical counter-ions (Bu4N+), whereas the crystal of the complex with the parent pyrazole ligand has one Me4N+ and one Bu4N+ counter-ion. The methyl derivative incorporates 1,2-di­chloro­ethane solvent mol­ecules in its crystal structure, whereas the other two are solvent-free. The compounds are tetra­butyl­aza­nium tetra­methyl­aza­nium hexa-μ4-hydroxido-dodeca-μ2-pyrazolato-hexa­hedro-octa­nickel, (C16H36N)(C4H12N)[Ni8(C3H3N2)12(OH)6] or (Bu4N)(Me4N)[Ni8(μ4-OH)6(μ-pz)12] (1), bis­(tetra­butyl­aza­nium) hexa-μ4-hydroxido-dodeca-μ2-(4-methyl­pyrazolato)-hexa­hedro-octa­nickel 1,2-di­chloro­ethane 7.196-solvate, (C16H36N)2[Ni8(C4H5N2)12(OH)6]·7.196C2H4Cl2 or (Bu4N)2[Ni8(μ4-OH)6(μ-4-Mepz)12]·7.196(ClCH2CH2Cl) (2), and bis­(tetra­butyl­aza­nium) hexa-μ4-hydroxido-dodeca-μ2-(4-octylpyrazolato)-hexa­hedro-octa­nickel, (C16H36N)2[Ni8(C11H19N2)12(OH)6] or (Bu4N)2[Ni8(μ4-OH)6(μ-4-nOctpz)12] (3). All counter-ions are disordered (with the exception of one Bu4N+ in 3). Some of the octyl chains of 3 (the crystal is twinned by non-merohedry) are also disordered. Various structural features are discussed and contrasted with those of other known [Ni8(μ4-OH)6(μ-4-Rpz)12]2− complexes, including extended three-dimensional metal–organic frameworks. In all three structures, the Ni8 units are lined up in columns.

In the title mol­ecule, C21H23N3O3, the imidazolidine ring slightly deviates from planarity and the morpholine ring exhibits the chair conformation. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds form helical chains of mol­ecules extending parallel to the c axis that are connected by C—H⋯π(ring) inter­actions. A Hirshfeld surface analysis reveals that the most important contributions for the crystal packing are from H⋯H (55.2%), H⋯C/C⋯H (22.6%) and H⋯O/O⋯H (20.5%) inter­actions. The volume of the crystal voids and the percentage of free space were calculated to be 236.78 Å3 and 12.71%, respectively. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated by the nearly equal electrostatic and dispersion energy contributions. The DFT-optimized mol­ecular structure at the B3LYP/6-311 G(d,p) level is compared with the experimentally determined mol­ecular structure in the solid state. Moreover, the HOMO–LUMO behaviour was elucidated to determine the energy gap.

A host–guest supra­molecular inclusion complex was obtained from the co-crystallization of A1/A2-bromo­but­oxy-hy­droxy difunctionalized pillar[5]arene (PilButBrOH) with adipo­nitrile (ADN), C47H53.18Br0.82O10·C6H8N2. The adipo­nitrile guest is stabilized within the electron-rich cavity of the pillar[5]arene host via multiple C—H⋯O and C—H⋯π inter­actions. Both functional groups on the macrocyclic rim are engaged in supra­molecular inter­actions with an adjacent inclusion complex via hydrogen-bonding (O—H⋯N or C—H⋯Br) inter­actions, resulting in the formation of a supra­molecular dimer in the crystal structure.

Characterization of a material structure with pair distribution function (PDF) analysis typically involves refining a structure model against an experimental data set, but finding or constructing a suitable atomic model for PDF modelling can be an extremely labour-intensive task, requiring carefully browsing through large numbers of possible models. Presented here is POMFinder, a machine learning (ML) classifier that rapidly screens a database of structures, here polyoxometallate (POM) clusters, to identify candidate structures for PDF data modelling. The approach is shown to identify suitable POMs from experimental data, including in situ data collected with fast acquisition times. This automated approach has significant potential for identifying suitable models for structure refinement to extract quantitative structural parameters in materials chemistry research. POMFinder is open source and user friendly, making it accessible to those without prior ML knowledge. It is also demonstrated that POMFinder offers a promising modelling framework for combined modelling of multiple scattering techniques.

An implementation of Slater-type spherical scattering factors for X-ray and electron diffraction for elements in the range Z = 1–103 is presented within the software Olex2. Both high- and low-angle Fourier behaviour of atomic electron density and electrostatic potential can thus be addressed, in contrast to the limited flexibility of the four Gaussian plus constant descriptions which are currently the most widely used method for calculating atomic scattering factors during refinement. The implementation presented here accommodates the increasing complexity of the electronic structure of heavier elements by using complete atomic wavefunctions without any interpolation between precalculated tables or intermediate fitting functions. Atomic wavefunctions for singly charged ions are implemented and made accessible, and these show drastic changes in electron diffraction scattering factors compared with the neutral atom. A comparison between the two different spherical models of neutral atoms is presented as an example for four different kinds of X-ray and two electron diffraction structures, and comparisons of refinement results using the existing diffraction data are discussed. A systematic but slight improvement in R values and residual densities can be observed when using the new scattering factors, and this is discussed relative to effects on the atomic displacement parameters and atomic positions, which are prominent near the heavier elements in a structure.

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 pypadf 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.

From the historical roots of metalworking to the forefront of modern nanotechnology, functional materials have played a pivotal role in transforming societies, and their influence is poised to persist into the future. Encompassing a wide array of solid-state materials, spanning semiconductors to polymers, molecular crystals to nanoparticles, functional materials find application in critical sectors such as electronics, computers, information, communication, bio­technology, aerospace, defense, environment, energy, medicine and consumer products. This feature article delves into diverse instances of functional materials, exploring their structures, their properties and the underlying mechanisms that contribute to their outstanding performance across fields like batteries, photovoltaics, magnetics and heterogeneous catalysts. The field of structural sciences serves as the cornerstone for unraveling the intricate relationship between structure, dynamics and function. Acting as a bridge, it connects the fundamental understanding of materials to their practical applications.

X-ray photon correlation spectroscopy (XPCS) is a powerful tool for the investigation of dynamics covering a broad range of timescales and length scales. The two-time correlation function (TTC) is commonly used to track non-equilibrium dynamical evolution in XPCS measurements, with subsequent extraction of one-time correlations. While the theoretical foundation for the quantitative analysis of TTCs is primarily established for equilibrium systems, where key parameters such as the diffusion coefficient remain constant, non-equilibrium systems pose a unique challenge. In such systems, different projections (`cuts') of the TTC may lead to divergent results if the underlying fundamental parameters themselves are subject to temporal variations. This article explores widely used approaches for TTC calculations and common methods for extracting relevant information from correlation functions, particularly in the light of comparing dynamics in equilibrium and non-equilibrium systems.

This article presents a Python-based program, DFT2FEFFIT, to regress theoretical extended X-ray absorption fine structure (EXAFS) spectra calculated from density functional theory structure models against experimental EXAFS spectra. To showcase its application, Ce-doped fluorapatite [Ca10(PO4)6F2] is revisited as a representative of a material difficult to analyze by conventional multi-shell least-squares fitting of EXAFS spectra. The software is open source and publicly available.

Structural modelling of operando pair distribution function (PDF) data of complex functional materials can be highly challenging. To aid the understanding of complex operando PDF data, this article demonstrates a toolbox for PDF analysis. The tools include denoising using principal component analysis together with the structureMining, similarityMapping and nmfMapping apps available through the online service `PDF in the cloud' (PDFitc, https://pdfitc.org/). The toolbox is used for both ex situ and operando PDF data for 3 nm TiO2-bronze nanocrystals, which function as the active electrode material in a Li-ion battery. The tools enable structural modelling of the ex situ and operando PDF data, revealing two pristine TiO2 phases (bronze and anatase) and two lithiated LixTiO2 phases (lithiated versions of bronze and anatase), and the phase evolution during galvanostatic cycling is characterized.

This article demonstrates the feasibility of obtaining accurate pair distribution functions of thin amorphous films down to 80 nm, using modern laboratory-based X-ray sources. The pair distribution functions are obtained using a single diffraction scan without the requirement of additional scans of the substrate or of the air. By using a crystalline substrate combined with an oblique scattering geometry, most of the Bragg scattering of the substrate is avoided, rendering the substrate Compton scattering the primary contribution. By utilizing a discriminating energy filter, available in the latest generation of modern detectors, it is demonstrated that the Compton intensity can further be reduced to negligible levels at higher wavevector values. Scattering from the sample holder and the air is minimized by the systematic selection of pixels in the detector image based on the projected detection footprint of the sample and the use of a 3D-printed sample holder. Finally, X-ray optical effects in the absorption factors and the ratios between the Compton intensity of the substrate and film are taken into account by using a theoretical tool that simulates the electric field inside the film and the substrate, which aids in planning both the sample design and the measurement protocol.

X-ray scattering has become a major tool in the structural characterization of nanoscale materials. Thanks to the widely available experimental and computational atomic models, coordinate-based X-ray scattering simulation has played a crucial role in data interpretation in the past two decades. However, simulation of real-space pair distance distribution functions (PDDFs) from small- and wide-angle X-ray scattering, SAXS/WAXS, has been relatively less exploited. This study presents a comparison of PDDF simulation methods, which are applied to molecular structures that range in size from β-cyclo­dextrin [1 kDa molecular weight (MW), 66 non-hydrogen atoms] to the satellite tobacco mosaic virus capsid (1.1 MDa MW, 81 960 non-hydrogen atoms). The results demonstrate the power of interpretation of experimental SAXS/WAXS from the real-space view, particularly by providing a more intuitive method for understanding of partial structure contributions. Furthermore, the computational efficiency of PDDF simulation algorithms makes them attractive as approaches for the analysis of large nanoscale materials and biological assemblies. The simulation methods demonstrated in this article have been implemented in stand-alone software, SolX 3.0, which is available to download from https://12idb.xray.aps.anl.gov/solx.html.

A procedure is presented to exactly obtain the apparent average crystallite size (ACS) of powder samples using standard in-house powder diffraction experiments without any restriction originating from the Scherrer equation. Additionally, the crystallite size distribution within the sample can be evaluated. To achieve this, powder diffractograms are background corrected and long-range radial distribution functions G(r) up to 300 nm are calculated from the diffraction data. The envelope function fenv of G(r) is approximated by a procedure determining the absolute maxima of G(r) in a certain interval (r range). Fitting of an ACS distribution envelope function to this approximation gives the ACS and its distribution. The method is tested on diffractograms of LaB6 standard reference materials measured with different wavelengths to demonstrate the validity of the approach and to clarify the influence of the wavelength used. The latter results in a general description of the maximum observable average crystallite size, which depends on the instrument and wavelength used. The crystallite site distribution is compared with particle size distributions based on transmission electron microscopy investigations, providing an approximation of the average number of crystallites per particle.

Germany-based fintech MODIFI has announced...

The permit center is in the process of adding QR Codes to the permit hard card.  The following is an explanation about how the code works from Steve Lackey.   By Steve Lackey Along with the use of smartphones and other related devices, QR Codes are becoming quite popular and useful.  Called “Quick Response Codes”, they store [...]

Sonata Software announced that its Unified Enterprise Mobility Platform, Halosys, has been enhanced with additional features that boost optimization and usability

After issuing its final decisions of the term Thursday, the Supreme Court on Friday granted a religious liberty case for next term and turned away challenges to longstanding decisions on qualified immunity and defamation, prompting dissents from the court's conservatives.

Court agrees to hear one religious liberty case, but rejects another

The justices agreed to consider a constitutional challenge to a school funding program in Maine that excludes private schools that teach religion.

Only half the school districts in Maine run their own high schools. The rest pay for students to attend public schools in other districts or to attend private schools. The state, however, will not fund students who attend any school that offers religious teaching.

Parents who wanted to send their children to a private Christian school challenged the law, alleging it violated their right to exercise their religion freely. The First Circuit disagreed, but now the high court will hear their case.

The justices, however, declined to hear another case about religious liberty – this one brought by a Washington state florist who refused to provide flowers for a same-sex wedding. She alleged that the state's antidiscrimination law violated her First Amendment rights, and in 2017, Washington's supreme court ruled against her.

Though the justices on Friday declined to hear her appeal, three of the court's conservatives—Samuel Alito, Clarence Thomas, and Neil Gorsuch—would have taken it for next term.

Thomas calls to do away with qualified immunity

Also on Friday, Justice Thomas once again called for the court to do away with qualified immunity, the legal shield for police officers that has come under intense scrutiny in the last year of racial justice protests.

Thomas was dissenting from the court's refusal to hear the case of a college student promoting Turning Point USA, a right-wing organization known for publishing lists of university professors it deems hostile to conservatives. The student alleged campus police at Arkansas State University violated her First Amendment rights when they stopped her from advertising the organization near the student union. But the campus officers escaped liability in the lower court because of qualified immunity, a doctrine created by the Supreme Court in 1967 that has evolved into a near-impenetrable bulwark for the police.

"Why should university officers," wrote Thomas, "receive the same protection as a police officer who makes a split-second decision to use force in a dangerous setting?" Going further, Thomas questioned whether the judicially-created doctrine should exist at all, an opinion that has garnered more and more bipartisan consensus in the wake of George Floyd's murder.

Thomas and Gorsuch call to overturn landmark Free Speech precedent

The court declined to hear a defamation case brought by a Miami-born international arms dealer—portrayed in the 2016 movie War Dogs—against the author of a book about his life.

The lower court dismissed the suit. It pointed to a landmark 1964 First Amendment decision, in which the high court said that publishers are immune from libel suits brought by public figures, so long as the publishers either didn't know, or had no reason to know, that the information they published was false.

Both Thomas and Gorsuch dissented, arguing the court should overturn the nearly 50-year-old precedent. In the era of disinformation, "lies impose real harm," wrote Thomas. "Instead of continuing to insulate those who perpetrate lies," said Thomas, the court should narrow First Amendment protections.

In a separate dissent, Gorsuch agreed. In 1964, publishers needed protection against libel for unpopular opinions to survive. Indeed, the court's 1964 decision was first used to protect civil rights leaders who had published a New York Times ad criticizing the Montgomery, Alabama police for repeatedly arresting Martin Luther King Jr.

But, said Gorsuch, in 2021, "it's less obvious what force [libel protections have] in a world in which everyone carries a soapbox in their hands," referring to smartphones. Now, Gorsuch wrote, "the deck seems stacked against those with traditional (and expensive) journalistic standards—and in favor of those who can disseminate the most sensational information as efficiently as possible without any particular concern for truth."

Another execution

On top of its decisions about cases next term, the justices gave Alabama the green light to execute Matthew Reeves, whose death sentence was recently overturned by the 11th Circuit Court of Appeals.

This is the second time the justices have ruled against Reeves, who in 1998 was convicted for murder in Alabama. In 2002, Reeves first challenged his sentence in state court. He argued that because of his low IQ, his lawyer should have hired an expert to evaluate him for an intellectual disability. After 15 years of appeals, the Supreme Court denied his claim in 2017. So Reeves appealed his claim through the federal system.

But on Friday, the high court again rejected his challenge, thus allowing Alabama to move forward with his execution. Justice Sotomayor, joined by Justice Kagan, dissented, criticizing the state court for its brusque dismissal of Reeves's claim.

Sotomayor drew attention to "a troubling trend in which this court strains to reverse summarily any grants of relief to those facing execution." The court, wrote Sotomayor, "turns deference" to state courts "into a rule that...relief is never available to those facing execution."

This content is from Southern California Public Radio. View the original story at SCPR.org.

Although most people who receive and manage Social Security benefits on behalf of other individuals perform their duties well.

At the May 2016 meeting of the CHR, James King, IIE-SRF Assistant Director, spoke to CHR members about IIE-SRF’s work, including its vital support of Syrian scholars during the 21st century’s worst humanitarian crisis.

The Gulf Research Program (GRP) of the National Academies of Sciences, Engineering, and Medicine today announced it will award up to $10 million through a new funding opportunity to support research projects that will advance understanding and facilitate improvement of safety culture in the offshore oil and gas industry.

Assessments of a person’s ability to function at work provide important information for disability determinations, and many validated tests are available to assess work-related physical and mental functions.

The United Nations’ 2030 Agenda for Sustainable Development lays out a range of ambitious goals for global development, from achieving food security to combating climate change to making the world’s cities sustainable.

The National Academies of Sciences, Engineering, and Medicine have been awarded a grant for $100,000 from Arcadia — a charitable fund of Lisbet Rausing and Peter Baldwin — to support the work of the Academies’ Roundtable on Aligning Incentives for Open Science.

The U.S. is a clear leader in the global bioeconomy landscape, but faces challenges from decentralized leadership, inadequate talent development, cybersecurity vulnerabilities, stagnant investment in fundamental research, and international competition, according to Safeguarding the Bioeconomy, a new report from the National Academies of Sciences, Engineering, and Medicine.

A new report from the National Academies of Sciences, Engineering, and Medicine urges systemic action to change the culture in STEMM (science, technology, engineering, mathematics, and medicine) to address the underrepresentation of women in these fields.

It is critical for the U.S. to continue its funding for the World Health Organization in the midst of the COVID-19 pandemic given the WHO’s lead role in coordinating an international response, especially in developing countries.

National Academy of Medicine President Victor J. Dzau will provide remarks on behalf of the Global Preparedness Monitoring Board during a virtual event on May 4 to launch an online pledging effort, the Coronavirus Global Response.

The Gulf Research Program (GRP) of the National Academies of Sciences, Engineering, and Medicine announced a $25 million funding opportunity for researchers interested in improving operational forecasts of ocean dynamics in the Gulf of Mexico for reduction of risk in offshore energy exploration and production.

Nursing in the next 10 years will demand a larger, more diversified workforce prepared to provide care in different settings, to address the lasting effects of COVID-19, to break down structural racism and the root causes of poor health, and to respond to future public health emergencies, says a new report from the National Academy of Medicine.

Congress should consider requiring all projects that are candidates for federal funding undergo resilience assessments to account for natural hazards and the changing risks stemming from climate change.

The emergence of biological physics as a field has had an impact on artificial intelligence, synthetic biology, the global response to COVID-19, and more. A new report outlines research directions and recommends ways federal agencies and universities can help strengthen the field’s future.

Confucius Institutes are Chinese government-funded language and culture centers located worldwide. A new report proposes a set of criteria for the U.S. Department of Defense to consider in developing a waiver process that would potentially allow U.S. institutions of higher education to receive DOD funding while hosting a Confucius Institute.

Research funded by NIH that uses nonhuman primates is critical to the nation’s ability to respond adequately to public health emergencies and carry out high-impact biomedical research, but gaps in the systems that support research using these animal models are undermining national health emergency readiness.

Jiro's Pick this week is dabarplot, daviolinplot, daboxplot by Povilas Karvelis.Today, I'd like to highlight a couple of things in this post.Statistical visualization functions"Open in MATLAB Online"... read more >>

The mutualistic relationship between tree roots and ectomycorrhizal (ECM) fungi has been shaping forest ecosystems since their inception. ECM fungi are key players supporting the growth, health and stress tolerance of forest trees globally, such as oak, pine, spruce, birch and beech, and help boost the productivity of bioenergy feedstock trees, including poplar and willow. The most common ECM fungus is Cenococcum geophilum, found in subtropical through arctic zones and especially in extreme environments. It is also the only mycorrhizal fungus in the Dothideomycetes, a large class comprised of some 19,000 fungal species, many of them plant pathogens.

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Several years ago, biologists discovered a new type of genetic material known as long noncoding RNA. This RNA does not code for proteins and is copied from sections of the genome once believed to be "junk DNA."

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The round was led by venture capital firm IVP and valued the company at about $520 million, according to the company. NEA, NVIDIA, Databricks, and Bessemer Venture Partners also participated in the round.

Artisan breads sales are on the rise. The global artisan bakery market is expected to increase at a rate of 4.1 percent from 2019–24 to reach a market value of $4.5 billion.

The 3.25-ounce Funfetti Cheesecake Slice comes 24 per case, with a shelf life of 365 days frozen and five days refrigerated.

Sales of cake, pie, and cheesecake products are up, and formulators need ingredients that deliver on functionality.

Fat ingredients play multiple roles in sweet goods like pastries.

Fat and oils are important functional ingredients that can also impact the nutritional profile in snack and bakery products. 

Diameter, shape, opacity and shelf stability are critical product-quality factors for tortilla manufacturers. But their ingredients count to help make these factors work. Feliciano “Sonny” Bejosano, of Allied Blending & Ingredients Inc., looks at ingredients typically used in tortilla formulations and how they impact finished products.

The new Novation Indulge 2940 functional native starch is a label-friendly ingredient that meets the demands of health-conscious consumers looking for an indulgent, plant-based texture in their foods.

Bakers need flexible techniques for maximizing flour potential while retaining necessary process tolerance.

Functional ingredients like dough conditioners are important components of any formulation to help improve the quality, texture and shelf life of snack and bakery products.

Functional ingredients such as dough conditioners are fundamental additions for many snack and bakery products. Dough conditioners, like enzymes and emulsifiers, help improve product quality, extend shelf life, streamline dough handling and machinability, and more.

A recent inquiry to the American Bakers Association (ABA) asked what the purpose of emulsifiers are in a bakery formula.

During research and development, bakers and snack producers face formulation hurdles on a daily basis. Luckily, functional ingredients like fats, oils, dough conditioners and egg replacers can help them solve a host of common challenges.