frame Anticipating species distributions: handling sampling effort bias under a Bayesian framework. By www.eubon.eu Published On :: Wed, 10 May 2017 16:15:04 +0300 Full Article Events
frame ClarkDietrich Adds BlazeFrame Tape to Line of Firestopping Products By www.wconline.com Published On :: Sun, 12 May 2024 12:00:00 -0400 ClarkDietrich is giving framing contractors greater flexibility in leveraging the firestopping power of its BlazeFrame family of products with the introduction of BlazeFrame Tape. Full Article
frame i-PRO Establishes Pioneering AI Governance Framework and Ethics Committee By www.sdmmag.com Published On :: Tue, 10 Sep 2024 00:00:00 -0400 With the rapid spread of AI products and services, i-PRO said there has been a worldwide demand for companies to utilize AI responsibly. Full Article
frame Workers and the general public need separate frameworks for respiratory protection: report By www.safetyandhealthmagazine.com Published On :: Thu, 24 Feb 2022 00:00:00 -0500 Washington — The National Academies of Sciences, Engineering and Medicine is calling for two separate respiratory protection frameworks – one for workers, and one for the public – amid the COVID-19 pandemic and beyond, in a recently published report. Full Article
frame Semi-frameless eyewear By www.safetyandhealthmagazine.com Published On :: Fri, 24 Jan 2014 04:00:00 -0500 The North brand GX-8 series of safety eyewear is semi-frameless and features sleek, nickel-free, brushed steel frames for a sophisticated look and 8-base wraparound lenses for optimum coverage and protection. Full Article
frame FACE Report: Framer struck by beam after falling from scissor lift By www.safetyandhealthmagazine.com Published On :: Tue, 22 Oct 2024 00:00:00 -0400 A 41-year-old framer had been working for two weeks at a residential subcontractor at the site of a new apartment complex. The framer and a co-worker planned to use two scissor lifts in tandem to raise and insert a glulam wooden beam into the side of a horizontal I-beam more than 8 feet above the concrete floor. Full Article
frame Smithfield Foods Establishes New Framework for Greenhouse Gas Reporting By www.foodengineeringmag.com Published On :: Fri, 27 Sep 2024 09:24:00 -0400 Smithfield's new reporting framework will utilize improved data to calculate its GHG inventory in alignment with the Greenhouse Gas Protocol. Full Article
frame Reliability assessment of progressive failure of a low rise framed building on weak soil-foundation interaction By academicjournals.org Published On :: Tue, 31 Dec 2019 00:00:00 +0100 A 4-storey reinforced concrete framed buildings was modelled in 3-dimensional analysis with the same sections and loadings for both rigid and weak foundations respectively using ETABS and FORM5 Softwares in accordance with Euro code provisions. The weak foundation was initially analysed and designed as a fixed column-foundation joint and later re-analysed and redesigned as a hinged column-fo... Full Article
frame Trapped Mobility: a theoretical framework and literature review focusing on displaced youth at the borders between the Global South and Global North. By ezproxy.scu.edu.au Published On :: Tue, 01 Feb 2022 00:00:00 -0500 Children's Geographies; 02/01/2022(AN 154441555); ISSN: 14733285Academic Search Premier Full Article LITERATURE reviews INVOLUNTARY relocation DEVELOPING countries
frame Exploring children's participation in the framework of early childhood environmental education. By ezproxy.scu.edu.au Published On :: Thu, 01 Jun 2023 00:00:00 -0400 Children's Geographies; 06/01/2023(AN 164286250); ISSN: 14733285Academic Search Premier Full Article GREECE EARLY childhood education PRESCHOOL children COMMUNITY-based participatory research PRESCHOOLS PARTICIPATION SCHOOL grounds
frame An urban neighbourhood framework for realising progress towards the New Urban Agenda for equitable early childhood development. By ezproxy.scu.edu.au Published On :: Fri, 01 Dec 2023 00:00:00 -0500 Children's Geographies; 12/01/2023(AN 174964051); ISSN: 14733285Academic Search Premier Full Article CHILD development NEIGHBORHOODS CHILDREN with developmental disabilities PUBLIC transit OPEN spaces PUBLIC spaces
frame Guidance | Inspecting Cafcass: framework By ifp.nyu.edu Published On :: Mon, 21 Oct 2024 14:17:24 +0000 The post Guidance | Inspecting Cafcass: framework was curated by information for practice. Full Article Guidelines Plus
frame A climate adaptation framework for NHS organisations in England By ifp.nyu.edu Published On :: Tue, 29 Oct 2024 14:32:45 +0000 The post A climate adaptation framework for NHS organisations in England was curated by information for practice. Full Article Guidelines Plus
frame A quality improvement framework for adult support and protection By ifp.nyu.edu Published On :: Fri, 01 Nov 2024 03:53:01 +0000 The post A quality improvement framework for adult support and protection was curated by information for practice. Full Article Guidelines Plus
frame Conceptual Framework for Quality in Home-Based Child Care By ifp.nyu.edu Published On :: Sat, 02 Nov 2024 15:49:07 +0000 The post Conceptual Framework for Quality in Home-Based Child Care was curated by information for practice. Full Article Guidelines Plus
frame Comprehensive School Safety Framework for Child Rights and Resilience in the Education Sector By ifp.nyu.edu Published On :: Tue, 05 Nov 2024 15:26:23 +0000 The post Comprehensive School Safety Framework for Child Rights and Resilience in the Education Sector was curated by information for practice. Full Article Guidelines Plus
frame National Call for Tender: Mental health and psychosocial support frame and tools (Due by 17 Oct) By ifp.nyu.edu Published On :: Fri, 11 Oct 2024 11:52:37 +0000 The post National Call for Tender: Mental health and psychosocial support frame and tools (Due by 17 Oct) was curated by information for practice. Full Article Funding
frame Narrative construction of vocational identity in university students: The role of influential experiences and significant others in the framework of cultural psychology By ifp.nyu.edu Published On :: Mon, 04 Nov 2024 15:31:47 +0000 Culture &Psychology, Ahead of Print. This study sought to understand the process of construction of the vocational identity of university students. Assuming cultural psychology as a theoretical reference, a qualitative methodology was adopted, with a narrative perspective. In-depth interviews were conducted with 20 participants, male and female engineering, and psychology students from two universities in […] The post Narrative construction of vocational identity in university students: The role of influential experiences and significant others in the framework of cultural psychology was curated by information for practice. Full Article Journal Article Abstracts
frame Lean Hypotheses and Effectual Commitments: An Integrative Framework Delineating the Methods of Science and Entrepreneurship By www.newswise.com Published On :: Wed, 13 Nov 2024 06:15:47 EST Full Article
frame The Lean Impact Start-Up Framework: Fueling Innovation for Positive Societal Change By www.newswise.com Published On :: Wed, 06 Nov 2024 10:15:12 EST Full Article
frame United Nations Ratifies Framework to Protect People on Cash Apps By www.newswise.com Published On :: Fri, 08 Nov 2024 09:05:00 EST University of Florida cybersecurity professor Kevin Butler developed the framework, which spells out guidance for countries to prevent fraud and abuse on mobile cash apps. Full Article
frame A new modular framework for high-level application development at HEPS By journals.iucr.org Published On :: 2024-02-01 As a representative of the fourth-generation light sources, the High Energy Photon Source (HEPS) in Beijing, China, utilizes a multi-bend achromat lattice to obtain an approximately 100 times emittance reduction compared with third-generation light sources. New technologies bring new challenges to operate the storage ring. In order to meet the beam commissioning requirements of HEPS, a new framework for the development of high-level applications (HLAs) has been created. The key part of the new framework is a dual-layer physical module to facilitate the seamless fusion of physical simulation models with the real machine, allowing for fast switching between different simulation models to accommodate the various simulation scenarios. As a framework designed for development of physical applications, all variables are based on physical quantities. This allows physicists to analytically assess measurement parameters and optimize machine parameters in a more intuitive manner. To enhance both extensibility and adaptability, a modular design strategy is utilized, partitioning the entire framework into discrete modules in alignment with the requirements of HLA development. This strategy not only facilitates the independent development of each module but also minimizes inter-module coupling, thereby simplifying the maintenance and expansion of the entire framework. To simplify the development complexity, the design of the new framework is implemented using Python and is called Python-based Accelerator Physics Application Set (Pyapas). Taking advantage of Python's flexibility and robust library support, we are able to develop and iterate quickly, while also allowing for seamless integration with other scientific computing applications. HLAs for both the HEPS linac and booster have been successfully developed. During the beam commissioning process at the linac, Pyapas's ease of use and reliability have significantly reduced the time required for the beam commissioning operators. As a development framework for HLA designed for the new-generation light sources, Pyapas has the versatility to be employed with HEPS, as well as with other comparable light sources, due to its adaptability. Full Article text
frame DOMAS: a data management software framework for advanced light sources By journals.iucr.org Published On :: 2024-02-01 In recent years, China's advanced light sources have entered a period of rapid construction and development. As modern X-ray detectors and data acquisition technologies advance, these facilities are expected to generate massive volumes of data annually, presenting significant challenges in data management and utilization. These challenges encompass data storage, metadata handling, data transfer and user data access. In response, the Data Organization Management Access Software (DOMAS) has been designed as a framework to address these issues. DOMAS encapsulates four fundamental modules of data management software, including metadata catalogue, metadata acquisition, data transfer and data service. For light source facilities, building a data management system only requires parameter configuration and minimal code development within DOMAS. This paper firstly discusses the development of advanced light sources in China and the associated demands and challenges in data management, prompting a reconsideration of data management software framework design. It then outlines the architecture of the framework, detailing its components and functions. Lastly, it highlights the application progress and effectiveness of DOMAS when deployed for the High Energy Photon Source (HEPS) and Beijing Synchrotron Radiation Facility (BSRF). Full Article text
frame The role of carboxylate ligand orbitals in the breathing dynamics of a metal-organic framework by resonant X-ray emission spectroscopy By journals.iucr.org Published On :: 2024-02-16 Metal-organic frameworks (MOFs) exhibit structural flexibility induced by temperature and guest adsorption, as demonstrated in the structural breathing transition in certain MOFs between narrow-pore and large-pore phases. Soft modes were suggested to entropically drive such pore breathing through enhanced vibrational dynamics at high temperatures. In this work, oxygen K-edge resonant X-ray emission spectroscopy of the MIL-53(Al) MOF was performed to selectively probe the electronic perturbation accompanying pore breathing dynamics at the ligand carboxylate site for metal–ligand interaction. It was observed that the temperature-induced vibrational dynamics involves switching occupancy between antisymmetric and symmetric configurations of the carboxylate oxygen lone pair orbitals, through which electron density around carboxylate oxygen sites is redistributed and metal–ligand interactions are tuned. In turn, water adsorption involves an additional perturbation of π orbitals not observed in the structural change solely induced by temperature. Full Article text
frame Toward a quantitative description of solvation structure: a framework for differential solution scattering measurements By journals.iucr.org Published On :: 2024-05-01 Appreciating that the role of the solute–solvent and other outer-sphere interactions is essential for understanding chemistry and chemical dynamics in solution, experimental approaches are needed to address the structural consequences of these interactions, complementing condensed-matter simulations and coarse-grained theories. High-energy X-ray scattering (HEXS) combined with pair distribution function analysis presents the opportunity to probe these structures directly and to develop quantitative, atomistic models of molecular systems in situ in the solution phase. However, at concentrations relevant to solution-phase chemistry, the total scattering signal is dominated by the bulk solvent, prompting researchers to adopt a differential approach to eliminate this unwanted background. Though similar approaches are well established in quantitative structural studies of macromolecules in solution by small- and wide-angle X-ray scattering (SAXS/WAXS), analogous studies in the HEXS regime—where sub-ångström spatial resolution is achieved—remain underdeveloped, in part due to the lack of a rigorous theoretical description of the experiment. To address this, herein we develop a framework for differential solution scattering experiments conducted at high energies, which includes concepts of the solvent-excluded volume introduced to describe SAXS/WAXS data, as well as concepts from the time-resolved X-ray scattering community. Our theory is supported by numerical simulations and experiment and paves the way for establishing quantitative methods to determine the atomic structures of small molecules in solution with resolution approaching that of crystallography. Full Article text
frame Texture tomography, a versatile framework to study crystalline texture in 3D By journals.iucr.org Published On :: 2024-07-24 Crystallographic texture is a key organization feature of many technical and biological materials. In these materials, especially hierarchically structured ones, the preferential alignment of the nano constituents heavily influences the macroscopic behavior of the material. To study local crystallographic texture with both high spatial and angular resolution, we developed Texture Tomography (TexTOM). This approach allows the user to model the diffraction data of polycrystalline materials using the full reciprocal space of the crystal ensemble and describe the texture in each voxel via an orientation distribution function, hence it provides 3D reconstructions of the local texture by measuring the probabilities of all crystal orientations. The TexTOM approach addresses limitations associated with existing models: it correlates the intensities from several Bragg reflections, thus reducing ambiguities resulting from symmetry. Further, it yields quantitative probability distributions of local real space crystal orientations without further assumptions about the sample structure. Finally, its efficient mathematical formulation enables reconstructions faster than the time scale of the experiment. This manuscript presents the mathematical model, the inversion strategy and its current experimental implementation. We show characterizations of simulated data as well as experimental data obtained from a synthetic, inorganic model sample: the silica–witherite biomorph. TexTOM provides a versatile framework to reconstruct 3D quantitative texture information for polycrystalline samples; it opens the door for unprecedented insights into the nanostructural makeup of natural and technical materials. Full Article text
frame Crystal structure, Hirshfeld surface analysis, intermolecular interaction energies, energy frameworks and DFT calculations of 4-amino-1-(prop-2-yn-1-yl)pyrimidin-2(1H)-one By journals.iucr.org Published On :: 2023-11-21 In the title molecule, C7H7N3O, the pyrimidine ring is essentially planar, with the propynyl group rotated out of this plane by 15.31 (4)°. In the crystal, a tri-periodic network is formed by N—H⋯O, N—H⋯N and C—H⋯O hydrogen-bonding and slipped π–π stacking interactions, leading to narrow channels extending parallel to the c axis. Hirshfeld surface analysis of the crystal structure reveals that the most important contributions for the crystal packing are from H⋯H (36.2%), H⋯C/C⋯H (20.9%), H⋯O/O⋯H (17.8%) and H⋯N/N⋯H (12.2%) interactions, showing that hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated by the electrostatic energy contributions. The molecular structure optimized by density functional theory (DFT) calculations at the B3LYP/6–311 G(d,p) level is compared with the experimentally determined structure in the solid state. The HOMO–LUMO behaviour was also elucidated to determine the energy gap. Full Article text
frame Synthesis, structure and Hirshfeld surface analysis of 2-oxo-2H-chromen-6-yl 4-tert-butylbenzoate: work carried out as part of the AFRAMED project By journals.iucr.org Published On :: 2024-01-05 In the title compound, C20H18O4, the dihedral angle between the 2H-chromen-2-one ring system and the phenyl ring is 89.12 (5)°. In the crystal, the molecules are connected through C—H⋯O hydrogen bonds to generate [010] double chains that are reinforced by weak aromatic π–π stacking interactions. The unit-cell packing can be described as a tilted herringbone motif. The H⋯H, H⋯O/O⋯H, H⋯C/C⋯H and C⋯C contacts contribute 46.7, 24.2, 16.7 and 7.6%, respectively, to its Hirshfeld surface. Full Article text
frame Crystal structure, Hirshfeld surface analysis and energy frameworks of 1-[(E)-2-(2-fluorophenyl)diazan-1-ylidene]naphthalen-2(1H)-one By journals.iucr.org Published On :: 2024-01-12 The title compound, C16H11N2OF, is a member of the azo dye family. The dihedral angle subtended by the benzene ring and the naphthalene ring system measures 18.75 (7)°, indicating that the compound is not perfectly planar. An intramolecular N—H⋯O hydrogen bond occurs between the imino and carbonyl groups. In the crystal, the molecules are linked into inversion dimers by C—H⋯O interactions. Aromatic π–π stacking between the naphthalene ring systems lead to the formation of chains along [001]. A Hirshfeld surface analysis was undertaken to investigate and quantify the intermolecular interactions. In addition, energy frameworks were used to examine the cooperative effect of these intermolecular interactions across the crystal, showing dispersion energy to be the most influential factor in the crystal organization of the compound. Full Article text
frame (E)-N,N-Diethyl-4-{[(4-methoxyphenyl)imino]methyl}aniline: crystal structure, Hirshfeld surface analysis and energy framework By journals.iucr.org Published On :: 2024-01-26 In the title benzylideneaniline Schiff base, C18H22N2O, the aromatic rings are inclined to each other by 46.01 (6)°, while the Car—N= C—Car torsion angle is 176.9 (1)°. In the crystal, the only identifiable directional interaction is a weak C—H⋯π hydrogen bond, which generates inversion dimers that stack along the a-axis direction. Full Article text
frame Crystal structure, Hirshfeld surface analysis, crystal voids, interaction energy calculations and energy frameworks and DFT calculations of ethyl 2-cyano-3-(3-hydroxy-5-methyl-1H-pyrazol-4-yl)-3-phenylpropanoate By journals.iucr.org Published On :: 2024-01-31 The title compound, C16H17N3O3, is racemic as it crystallizes in a centrosymmetric space group (Poverline{1}), although the trans disposition of substituents about the central C—C bond is established. The five- and six-membered rings are oriented at a dihedral angle of 75.88 (8)°. In the crystal, N—H⋯N hydrogen bonds form chains of molecules extending along the c-axis direction that are connected by inversion-related pairs of O—H⋯N into ribbons. The ribbons are linked by C—H⋯π(ring) interactions, forming layers parallel to the ab plane. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (45.9%), H⋯N/N⋯H (23.3%), H⋯C/C⋯H (16.2%) and H⋯O/O⋯H (12.3%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. The volume of the crystal voids and the percentage of free space were calculated to be 100.94 Å3 and 13.20%, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated by the electrostatic energy contributions in the title compound. Moreover, the DFT-optimized structure at the B3LYP/6–311 G(d,p) level is compared with the experimentally determined molecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap. Full Article text
frame Crystal structure, Hirshfeld surface analysis, crystal voids, interaction energy calculations and energy frameworks, and DFT calculations of 1-(4-methylbenzyl)indoline-2,3-dione By journals.iucr.org Published On :: 2024-01-31 The indoline portion of the title molecule, C16H13NO2, is planar. In the crystal, a layer structure is generated by C—H⋯O hydrogen bonds and C—H⋯π(ring), π-stacking and C=O⋯π(ring) interactions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (43.0%), H⋯C/C⋯H (25.0%) and H⋯O/O⋯H (22.8%) interactions. Hydrogen bonding and van der Waals interactions are the dominant interactions in the crystal packing. The volume of the crystal voids and the percentage of free space were calculated to be 120.52 Å3 and 9.64%, respectively, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated by the dispersion energy contributions in the title compound. Moreover, the DFT-optimized structure at the B3LYP/6-311G(d,p) level is compared with the experimentally determined molecular structure in the solid state. Full Article text
frame Crystal structure, Hirshfeld surface analysis, calculations of crystal voids, interaction energy and energy frameworks as well as density functional theory (DFT) calculations of 3-[2-(morpholin-4-yl)ethyl]-5,5-diphenylimidazolidine By journals.iucr.org Published On :: 2024-03-26 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. Full Article text
frame Crystal structure, Hirshfeld surface analysis, calculations of intermolecular interaction energies and energy frameworks and the DFT-optimized molecular structure of 1-[(1-butyl-1H-1,2,3-triazol-4-yl)methyl]-3-(prop-1-en-2-yl)-1H-b By journals.iucr.org Published On :: 2024-05-14 The benzimidazole entity of the title molecule, C17H21N5O, is almost planar (r.m.s. deviation = 0.0262 Å). In the crystal, bifurcated C—H⋯O hydrogen bonds link individual molecules into layers extending parallel to the ac plane. Two weak C—H⋯π(ring) interactions may also be effective in the stabilization of the crystal structure. Hirshfeld surface analysis of the crystal structure reveals that the most important contributions for the crystal packing are from H⋯H (57.9%), H⋯C/C⋯H (18.1%) and H⋯O/O⋯H (14.9%) interactions. Hydrogen bonding and van der Waals interactions are the most dominant forces in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization of the title compound is dominated via dispersion energy contributions. The molecular structure optimized by density functional theory (DFT) at the B3LYP/6–311 G(d,p) level is compared with the experimentally determined molecular structure in the solid state. Full Article text
frame Crystal structure determination and analyses of Hirshfeld surface, crystal voids, intermolecular interaction energies and energy frameworks of 1-benzyl-4-(methylsulfanyl)-3a,7a-dihydro-1H-pyrazolo[3,4-d]pyrimidine By journals.iucr.org Published On :: 2024-06-25 The pyrazolopyrimidine moiety in the title molecule, C13H12N4S, is planar with the methylsulfanyl substituent lying essentially in the same plane. The benzyl group is rotated well out of this plane by 73.64 (6)°, giving the molecule an approximate L shape. In the crystal, C—H⋯π(ring) interactions and C—H⋯S hydrogen bonds form tubes extending along the a axis. Furthermore, there are π–π interactions between parallel phenyl rings with centroid-to-centroid distances of 3.8418 (12) Å. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (47.0%), H⋯N/N⋯H (17.6%) and H⋯C/C⋯H (17.0%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 76.45 Å3 and 6.39%, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the cohesion of the crystal structure is dominated by the dispersion energy contributions. Full Article text
frame Three-dimensional alkaline earth metal–organic framework poly[[μ-aqua-aquabis(μ3-carbamoylcyanonitrosomethanido)barium] monohydrate] and its thermal decomposition By journals.iucr.org Published On :: 2024-08-30 In the structure of the title salt, {[Ba(μ3-C3H2N3O2)2(μ-H2O)(H2O)]·H2O}n, the barium ion and all three oxygen atoms of the water molecules reside on a mirror plane. The hydrogen atoms of the bridging water and the solvate water molecules are arranged across a mirror plane whereas all atoms of the monodentate aqua ligand are situated on this mirror plane. The distorted ninefold coordination of the Ba ions is completed with four nitroso-, two carbonyl- and three aqua-O atoms at the distances of 2.763 (3)–2.961 (4) Å and it is best described as tricapped trigonal prism. The three-dimensional framework structure is formed by face-sharing of the trigonal prisms, via μ-nitroso- and μ-aqua-O atoms, and also by the bridging coordination of the anions via carbonyl-O atoms occupying two out of the three cap positions. The solvate water molecules populate the crystal channels and facilitate a set of four directional hydrogen bonds. The principal Ba–carbamoylcyanonitrosomethanido linkage reveals a rare example of the inherently polar binodal six- and three-coordinated bipartite topology (three-letter notation sit). It suggests that small resonance-stabilized cyanonitroso anions can be utilized as bridging ligands for the supramolecular synthesis of MOF solids. Such an outcome may be anticipated for a broader range of hard Lewis acidic alkaline earth metal ions, which perfectly match the coordination preferences of highly nucleophilic nitroso-O atoms. Thermal analysis reveals two-stage dehydration of the title compound (383 and 473 K) followed by decomposition with release of CO2, HCN and H2O at 558 K. Full Article text
frame Crystal structure, Hirshfeld surface analysis, and calculations of intermolecular interaction energies and energy frameworks of 1-[(1-hexyl-1H-1,2,3-triazol-4-yl)methyl]-3-(1-methylethenyl)-benzimidazol-2-one By journals.iucr.org Published On :: 2024-09-30 The benzimidazole moiety in the title molecule, C19H25N5O, is almost planar and oriented nearly perpendicular to the triazole ring. In the crystal, C—H⋯O hydrogen bonds link the molecules into a network structure. There are no π–π interactions present but two weak C—H⋯π(ring) interactions are observed. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (62.0%), H⋯C/C⋯H (16.1%), H⋯N/N⋯H (13.7%) and H⋯O/O⋯H (7.5%) interactions. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated via the dispersion energy contributions in the title compound. Full Article text
frame Crystal structure and Hirshfeld surface analyses, crystal voids, intermolecular interaction energies and energy frameworks of 3-benzyl-1-(3-bromopropyl)-5,5-diphenylimidazolidine-2,4-dione By journals.iucr.org Published On :: 2024-10-04 The title molecule, C25H23BrN2O2, adopts a cup shaped conformation with the distinctly ruffled imidazolidine ring as the base. In the crystal, weak C—H⋯O hydrogen bonds and C—H⋯π(ring) interactions form helical chains of molecules extending along the b-axis direction that are linked by additional weak C—H⋯π(ring) interactions across inversion centres. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (51.0%), C⋯H/H⋯C (21.3%), Br⋯H/H⋯Br (12.8%) and O⋯H/H⋯O (12.4%) interactions. The volume of the crystal voids and the percentage of free space were calculated to be 251.24 Å3 and 11.71%, respectively, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated by the dispersion energy. Full Article text
frame The Pixel Anomaly Detection Tool: a user-friendly GUI for classifying detector frames using machine-learning approaches By journals.iucr.org Published On :: 2024-02-12 Data collection at X-ray free electron lasers has particular experimental challenges, such as continuous sample delivery or the use of novel ultrafast high-dynamic-range gain-switching X-ray detectors. This can result in a multitude of data artefacts, which can be detrimental to accurately determining structure-factor amplitudes for serial crystallography or single-particle imaging experiments. Here, a new data-classification tool is reported that offers a variety of machine-learning algorithms to sort data trained either on manual data sorting by the user or by profile fitting the intensity distribution on the detector based on the experiment. This is integrated into an easy-to-use graphical user interface, specifically designed to support the detectors, file formats and software available at most X-ray free electron laser facilities. The highly modular design makes the tool easily expandable to comply with other X-ray sources and detectors, and the supervised learning approach enables even the novice user to sort data containing unwanted artefacts or perform routine data-analysis tasks such as hit finding during an experiment, without needing to write code. Full Article text
frame Low-dose electron microscopy imaging for beam-sensitive metal–organic frameworks By journals.iucr.org Published On :: 2024-09-05 Metal–organic frameworks (MOFs) have garnered significant attention in recent years owing to their exceptional properties. Understanding the intricate relationship between the structure of a material and its properties is crucial for guiding the synthesis and application of these materials. (Scanning) Transmission electron microscopy (S)TEM imaging stands out as a powerful tool for structural characterization at the nanoscale, capable of detailing both periodic and aperiodic local structures. However, the high electron-beam sensitivity of MOFs presents substantial challenges in their structural characterization using (S)TEM. This paper summarizes the latest advancements in low-dose high-resolution (S)TEM imaging technology and its application in MOF material characterization. It covers aspects such as framework structure, defects, and surface and interface analysis, along with the distribution of guest molecules within MOFs. This review also discusses emerging technologies like electron ptychography and outlines several prospective research directions in this field. Full Article text
frame New Report Proposes Framework To Encourage Fluency With Information Technology By Published On :: Thu, 08 Apr 1999 05:00:00 GMT The explosive growth of information technology is having a profound impact on our lives. Full Article
frame Report Offers New Framework to Guide K-12 Science Education, Calls for Shift in the Way Science Is Taught in U.S. By Published On :: Tue, 19 Jul 2011 05:00:00 GMT A report released today by the National Research Council presents a new framework for K-12 science education that identifies the key scientific ideas and practices all students should learn by the end of high school. Full Article
frame Report Recommends New Framework for Estimating the Social Cost of Carbon By Published On :: Wed, 11 Jan 2017 06:00:00 GMT To estimate the social cost of carbon dioxide for use in regulatory impact analyses, the federal government should use a new framework that would strengthen the scientific basis, provide greater transparency, and improve characterization of the uncertainties of the estimates, says a new report by the National Academies of Sciences, Engineering, and Medicine. Full Article
frame New Report Proposes Framework to Identify Vulnerabilities Posed by Synthetic Biology By Published On :: Mon, 21 Aug 2017 05:00:00 GMT Given the possible security vulnerabilities related to developments in synthetic biology – a field that uses technologies to modify or create organisms or biological components – a new report by the National Academies of Sciences, Engineering, and Medicine proposes a framework to identify and prioritize potential areas of concern associated with the field. Full Article
frame Substantial Gap Exists Between Demand for Organ Transplants in U.S. and Number of Transplants Performed - New Report Offers Ethical, Regulatory, and Policy Framework for Research to Increase Quantity & Quality of Organs For Transplantation, Save Lives By Published On :: Tue, 10 Oct 2017 05:00:00 GMT The number of patients in the U.S. awaiting organ transplantation outpaces the amount of transplants performed in the U.S., and many donated organs are not transplanted each year due to several factors, such as poor organ function, says a new report from the National Academies of Sciences, Engineering, and Medicine. Full Article
frame Report Offers Framework to Guide Decisions About Spirit Lake and Toutle River System at Mount St. Helens - Inclusive Decision-Making Process Is Needed By Published On :: Fri, 08 Dec 2017 06:00:00 GMT A new report from the National Academies of Sciences, Engineering, and Medicine offers a framework to guide federal, tribal, state and local agencies, community groups, and other interested and affected parties in making decisions about the Spirit Lake and Toutle River system, near Mount St. Helens in southwest Washington state. Full Article
frame New Report Proposes Framework for Policymakers to Address Debate Over Encryption By Published On :: Thu, 15 Feb 2018 06:00:00 GMT A new report by the National Academies of Sciences, Engineering, and Medicine proposes a framework for evaluating proposals to provide authorized government agencies with access to unencrypted versions of encrypted communications and other data. Full Article
frame New Report Says Individual Research Results Should Be Shared With Participants More Often - Recommends Framework for Decision-Making By Published On :: Tue, 10 Jul 2018 05:00:00 GMT When conducting research involving the testing of human biospecimens, investigators and their institutions should routinely consider whether and how to return individual research results on a study-specific basis through an informed decision-making process, says a new report from the National Academies of Sciences, Engineering, and Medicine. Full Article
frame Report Proposes Recommendations and New Framework to Speed Progress Toward Open Science By Published On :: Tue, 17 Jul 2018 05:00:00 GMT While significant progress has been made in providing open access to scientific research, a range of challenges -- including the economics of scientific publication and cultural barriers in the research enterprise -- must be overcome to further advance the openness of science, says a new report from the National Academies of Sciences, Engineering, and Medicine. Full Article
frame Statement on Call for Moratorium on and International Governance Framework for Clinical Uses of Heritable Genome Editing By Published On :: Wed, 13 Mar 2019 05:00:00 GMT A commentary published in Nature calls for a moratorium on clinical uses of heritable human genome editing and the establishment of an international governance framework. Full Article