Bobby interviews Fr. Patrick Henry Reardon, the author of Reclaiming the Atonement: An Orthodox Theology of Redemption - Volume One: The Incarnation.

Metropolitan Kallistos Ware continues to address the theme of Passion during the 2010 IOCS Summer School.

Fr. Thomas Zain, Vicar General of the Antiochian Orthodox Christian Archdiocese of North America, joins us to talk about the upcoming enthronement of Metropolitan Joseph on December 6, 2014, in Brooklyn. More information is available at the Antiochian web site.

Fr. Pat offers three suggestions about how to render the observance of the commandment to "love your enemies" a bit more obvious.

The Christian love of one’s enemies is not ultimately rooted in the quest for inner peace. It is rooted in the life we have in Christ. Fr. Pat preaches from Luke 6:31-36.

It's not easy to love your enemies, especially when they do something terrible. But it's the Christian way, and it's possible because Christ has defeated hatred and fear with forgiveness and love. It's possible because He defeated death with His own death.

Loving you enemy is something you do - you cannot love an enemy in theory.

Owners can watch a movie with their dogs at The Little Theatre Cinema in Bath.

Son of a nutcracker!

41 times in all.

I’ve ditched the usual blurb about “not being a movies person, but anyway…” because since I started going to the cinema regularly in 2022 I’ve turned into the kind of guy who downloads the London Film Festival brochure and meticulously...

Following our latest update on our preparations for the DMA (Digital Markets Act), we're sharing more details about what publishers can expect to see in regards to new search results in European Economic Area (EEA) countries, and how they can express interest in these experiences.

We're sharing more information about our new search experiences in South Africa, and how South African platforms can express interest and participate.

Serbie : des manifestants demandent la démission du gouvernement après le drame de Novi Sad

Donald Trump confie à Elon Musk et Vivek Ramaswamy "l'efficacité gouvernementale"

1. Aux Etats-Unis, Elon Musk chargé par Donald Trump de « démanteler la bureaucratie gouvernementale »  Le Monde
2. Le ministre de la fonction publique, Guillaume Kasbarian, félicite Elon Musk, nommé par Donald Trump pour « démanteler la bureaucratie »  Le Monde
3. 6750 milliards de dollars : à quoi sert le colossal budget fédéral des États-Unis que Elon Musk veut raboter?  Le Figaro
4. Donald Trump nomme Elon Musk à la tête d’un ministère de l’«efficacité gouvernementale»  Libération
5. "J'en ai rêvé, Musk va le faire": l'hommage de Valérie Pécresse au "comité de la hache anti-bureaucratique"...  BFM Paris Ile-de-France

1. Affaire Squarcini-LVMH : que reproche la justice à l'ancien patron du renseignement intérieur ?  franceinfo
2. Comment LVMH a échappé à un procès malgré l’espionnage de François Ruffin  Le HuffPost
3. Bernard Squarcini devant la justice pour « trafic d’influence »  Le Monde
4. Affaire Squarcini : le « Squale », comme un poisson à LVMH  Sud Ouest
5. Espionnage sur le tournage de "Merci patron" de François Ruffin, le député réclame un euro symbolique  France 3 Régions

L'information est passï¿œe inaperï¿œue mais elle ne manque pas de sel. Alors que la gestion de la crise du covid-19 par le gouvernement est trï¿œs contestï¿œe (au retard dans la livraison de masques s'ajoute...

In his “Theses on the Philosophy of History”, Walter Benjamin suggests that all cultural treasures “owe their existence not only to the efforts of the great minds and talents who have created them, but also to the anonymous toil of their contemporaries. There is no document of civilization which is not at the same time a document of barbarism”. The most obvious and prominent examples of cultural treasures in Benjamin’s discourses can be found in monumental architectural works, and history has shown that rulers have really been interested in such splendor stone statements. Benjamin’s discourse challenges a dominant idea that seeks to give an ambitious image of these architectural works with the purpose of confirming and endorsing a splendid cultural past so that it can give shape to an integrated and arbitrary cultural geography. This theoretical study, which has been conducted using library resources, employing the discourse and method of “cinematic thinking”, attempts to review the role of these monumental architectural works in estab-lishing and shaping national cultural geography. This process is an effort to open boundaries of theorization in area of art and architecture, with the help of ideas that moving cinematic images leave in place.

In a country where millions go to bed hungry every night, 40% of the total food produced is being wasted annually.

If you follow the Cinema team riders like Chad Kerley, Garrett Reynolds or Nathan William on Instagram, you may have already seen one or the other BMX part from Cinema in gold. With the new delivery of Cinema BMX that reached us recently, the new "Colorway" is finally available in our shop.

Yes, 2022 is here and we wish you a happy new year. The year starts well, because we have a few deliveries like the new Kink 2022 BMX bikes, the new Dan Lacey Slip On from Vans and the golden BMX parts from Cinema.

We received a fresh shipment of Cinema BMX parts and in addition to various wheels, grips and pedals, there are also the new "Stealth" saddles, the Cinema "Projector" stem in a new colorway and the very popular "Williams" tires in various colors available now.

Eminem, Boy George, George Clinton, Sheryl Crow, Janet Jackson, the Doobie Brothers, N.W.A. and Alanis Morissette are among the nominees for the 2025 class at the Songwriters Hall of Fame, an eclectic group of rap, rock, hip-hop and pop pioneers.

“The hiring in some sectors and the layoffs in others is a clear reflection of the ‘feast or famine’ realities occurring with those industries serving consumers."

The post While many file for unemployment, these companies are hiring thousands. Here’s why. appeared first on Boston.com.

Utility linemen face a variety of on-the-job hazards. From high-voltage contact and confined spaces to working at height and exposure to inclement weather, what’s being done to promote a culture of safety within the industry?

The same oak has been used for wine barrels dating as far back as 350 BC, chosen for its durability and high level of tannins.

This collection combines sophisticated patterns with advanced technology to create depth and texture for residential and commercial spaces.

Bryce, Blake, and Madison are Nemo Tile + Stone's new large-format porcelain tile collections. 

Children's Geographies; 08/01/2022
(AN 158427724); ISSN: 14733285
Academic Search Premier

Glen Campbell's "Wichita Lineman" reached number one on the Billboard Country chart 50 years ago today. Jimmy Webb, who wrote the song, told Songfacts that the inspiration was an image he witnessed while driving one day.

Unethical, as amoral as it is immoral, puerile, unprofessional,  criminal, shallow, devious and Lite. Western foreign policy. In short, it is a policy which is puerile, Lite and criminal. When I was twelve years old in 1970, I wrote a letter to Leonid Brezhnev, warning the USSR that Western foreign policy was all of the above and if I remember correctly, I used exactly these same words. The answer from the Kremlin was a very polite and agreeable letter in which it was stated the Soviet Union followed international law and favoured a multilateral world in which everyone played by the same set of weights and measures, or words to that effect.

New software capabilities in RMCProfile allow researchers to study the structure of materials by combining machine learning interatomic potentials and reverse Monte Carlo.

Structure refinement with reverse Monte Carlo (RMC) is a powerful tool for interpreting experimental diffraction data. To ensure that the under-constrained RMC algorithm yields reasonable results, the hybrid RMC approach applies interatomic potentials to obtain solutions that are both physically sensible and in agreement with experiment. To expand the range of materials that can be studied with hybrid RMC, we have implemented a new interatomic potential constraint in RMCProfile that grants flexibility to apply potentials supported by the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) molecular dynamics code. This includes machine learning interatomic potentials, which provide a pathway to applying hybrid RMC to materials without currently available interatomic potentials. To this end, we present a methodology to use RMC to train machine learning interatomic potentials for hybrid RMC applications.

3D electron diffraction (3D ED), or microcrystal electron diffraction (MicroED), has become an alternative technique for determining the high-resolution crystal structures of compounds from sub-micron-sized crystals. Here, we considered l-alanine, α-glycine and urea, which are known to form good-quality crystals, and collected high-resolution 3D ED data on our in-house TEM instrument. In this study, we present a comparison of independent atom model (IAM) and transferable aspherical atom model (TAAM) kinematical refinement against experimental and simulated data. TAAM refinement on both experimental and simulated data clearly improves the model fitting statistics (R factors and residual electrostatic potential) compared to IAM refinement. This shows that TAAM better represents the experimental electrostatic potential of organic crystals than IAM. Furthermore, we compared the geometrical parameters and atomic displacement parameters (ADPs) resulting from the experimental refinements with the simulated refinements, with the periodic density functional theory (DFT) calculations and with published X-ray and neutron crystal structures. The TAAM refinements on the 3D ED data did not improve the accuracy of the bond lengths between the non-H atoms. The experimental 3D ED data provided more accurate H-atom positions than the IAM refinements on the X-ray diffraction data. The IAM refinements against 3D ED data had a tendency to lead to slightly longer X—H bond lengths than TAAM, but the difference was statistically insignificant. Atomic displacement parameters were too large by tens of percent for l-alanine and α-glycine. Most probably, other unmodelled effects were causing this behaviour, such as radiation damage or dynamical scattering.

The validation of structural models obtained by macromolecular X-ray crystallography against experimental diffraction data, whether before deposition into the PDB or after, is typically carried out exclusively against the merged data that are eventually archived along with the atomic coordinates. It is shown here that the availability of unmerged reflection data enables valuable additional analyses to be performed that yield improvements in the final models, and tools are presented to implement them, together with examples of the results to which they give access. The first example is the automatic identification and removal of image ranges affected by loss of crystal centering or by excessive decay of the diffraction pattern as a result of radiation damage. The second example is the `reflection-auditing' process, whereby individual merged data items showing especially poor agreement with model predictions during refinement are investigated thanks to the specific metadata (such as image number and detector position) that are available for the corresponding unmerged data, potentially revealing previously undiagnosed instrumental, experimental or processing problems. The third example is the calculation of so-called F(early) − F(late) maps from carefully selected subsets of unmerged amplitude data, which can not only highlight the location and extent of radiation damage but can also provide guidance towards suitable fine-grained parametrizations to model the localized effects of such damage.

Dynamical refinement is a well established method for refining crystal structures against 3D electron diffraction (ED) data and its benefits have been discussed in the literature [Palatinus, Petříček & Corrêa, (2015). Acta Cryst. A71, 235–244; Palatinus, Corrêa et al. (2015). Acta Cryst. B71, 740–751]. However, until now, dynamical refinements have only been conducted using the independent atom model (IAM). Recent research has shown that a more accurate description can be achieved by applying the transferable aspherical atom model (TAAM), but this has been limited only to kinematical refinements [Gruza et al. (2020). Acta Cryst. A76, 92–109; Jha et al. (2021). J. Appl. Cryst. 54, 1234–1243]. In this study, we combine dynamical refinement with TAAM for the crystal structure of 1-methyl­uracil, using data from precession ED. Our results show that this approach improves the residual Fourier electrostatic potential and refinement figures of merit. Furthermore, it leads to systematic changes in the atomic displacement parameters of all atoms and the positions of hydrogen atoms. We found that the refinement results are sensitive to the parameters used in the TAAM modelling process. Though our results show that TAAM offers superior performance compared with IAM in all cases, they also show that TAAM parameters obtained by periodic DFT calculations on the refined structure are superior to the TAAM parameters from the UBDB/MATTS database. It appears that multipolar parameters transferred from the database may not be sufficiently accurate to provide a satisfactory description of all details of the electrostatic potential probed by the 3D ED experiment.

Cryogenic electron microscopy (cryo-EM) is a pivotal technique for imaging macromolecular structures. However, despite extensive processing of large image sets collected in cryo-EM experiments to amplify the signal-to-noise ratio, the reconstructed 3D protein-density maps are often limited in quality due to residual noise, which in turn affects the accuracy of the macromolecular representation. Here, crefDenoiser is introduced, a denoising neural network model designed to enhance the signal in 3D cryo-EM maps produced with standard processing pipelines. The crefDenoiser model is trained without the need for `clean' ground-truth target maps. Instead, a custom dataset is employed, composed of real noisy protein half-maps sourced from the Electron Microscopy Data Bank repository. Competing with the current state-of-the-art, crefDenoiser is designed to optimize for the theoretical noise-free map during self-supervised training. We demonstrate that our model successfully amplifies the signal across a wide variety of protein maps, outperforming a classic map denoiser and following a network-based sharpening model. Without biasing the map, the proposed denoising method leads to improved visibility of protein structural features, including protein domains, secondary structure elements and modest high-resolution feature restoration.

This study examines various methods for modelling the electron density and, thus, the electrostatic potential of an organometallic complex for use in crystal structure refinement against 3D electron diffraction (ED) data. It focuses on modelling the scattering factors of iron(III), considering the electron density distribution specific for coordination with organic linkers. We refined the structural model of the metal–organic complex, iron(III) acetyl­acetonate (FeAcAc), using both the independent atom model (IAM) and the transferable aspherical atom model (TAAM). TAAM refinement initially employed multipolar parameters from the MATTS databank for acetyl­acetonate, while iron was modelled with a spherical and neutral approach (TAAM ligand). Later, custom-made TAAM scattering factors for Fe—O coordination were derived from DFT calculations [TAAM-ligand-Fe(III)]. Our findings show that, in this compound, the TAAM scattering factor corresponding to Fe3+ has a lower scattering amplitude than the Fe3+ charged scattering factor described by IAM. When using scattering factors corresponding to the oxidation state of iron, IAM inaccurately represents electrostatic potential maps and overestimates the scattering potential of the iron. In addition, TAAM significantly improved the fitting of the model to the data, shown by improved R1 values, goodness-of-fit (GooF) and reduced noise in the Fourier difference map (based on the residual distribution analysis). For 3D ED, R1 values improved from 19.36% (IAM) to 17.44% (TAAM-ligand) and 17.49% (TAAM-ligand-Fe3+), and for single-crystal X-ray diffraction (SCXRD) from 3.82 to 2.03% and 1.98%, respectively. For 3D ED, the most significant R1 reductions occurred in the low-resolution region (8.65–2.00 Å), dropping from 20.19% (IAM) to 14.67% and 14.89% for TAAM-ligand and TAAM-ligand-Fe(III), respectively, with less improvement in high-resolution ranges (2.00–0.85 Å). This indicates that the major enhancements are due to better scattering modelling in low-resolution zones. Furthermore, when using TAAM instead of IAM, there was a noticeable improvement in the shape of the thermal ellipsoids, which more closely resembled those of an SCXRD-refined model. This study demonstrates the applicability of more sophisticated scattering factors to improve the refinement of metal–organic complexes against 3D ED data, suggesting the need for more accurate modelling methods and highlighting the potential of TAAM in examining the charge distribution of large molecular structures using 3D ED.

Reaching beyond the commonly used spherical atomic electron density model allows one to greatly improve the accuracy of hydrogen atom structural param­eters derived from X-ray data. However, the effects of atomic asphericity are less explored for electron diffraction data. In this work, Hirshfeld atom refinement (HAR), a method that uses an accurate description of electron density by quantum mechanical calculation for a system of interest, was applied for the first time to the kinematical refinement of electron diffraction data. This approach was applied here to derive the structure of ordinary hexagonal ice (Ih). The effect of introducing HAR is much less noticeable than in the case of X-ray refinement and it is largely overshadowed by dynamical scattering effects. It led to only a slight change in the O—H bond lengths (shortening by 0.01 Å) compared with the independent atom model (IAM). The average absolute differences in O—H bond lengths between the kinematical refinements and the reference neutron structure were much larger: 0.044 for IAM and 0.046 Å for HAR. The refinement results changed considerably when dynamical scattering effects were modelled – with extinction correction or with dynamical refinement. The latter led to an improvement of the O—H bond length accuracy to 0.021 Å on average (with IAM refinement). Though there is a potential for deriving more accurate structures using HAR for electron diffraction, modelling of dynamical scattering effects seems to be a necessary step to achieve this. However, at present there is no software to support both HAR and dynamical refinement.

X-ray and neutron crystallography, as well as cryogenic electron microscopy (cryo-EM), are the most common methods to obtain atomic structures of biological macromolecules. A feature they all have in common is that, at typical resolutions, the experimental data need to be supplemented by empirical restraints, ensuring that the final structure is chemically reasonable. The restraints are accurate for amino acids and nucleic acids, but often less accurate for substrates, inhibitors, small-molecule ligands and metal sites, for which experimental data are scarce or empirical potentials are harder to formulate. This can be solved using quantum mechanical calculations for a small but interesting part of the structure. Such an approach, called quantum refinement, has been shown to improve structures locally, allow the determination of the protonation and oxidation states of ligands and metals, and discriminate between different interpretations of the structure. Here, we present a new implementation of quantum refinement interfacing the widely used structure-refinement software Phenix and the freely available quantum mechanical software ORCA. Through application to manganese superoxide dismutase and V- and Fe-nitro­genase, we show that the approach works effectively for X-ray and neutron crystal structures, that old results can be reproduced and structural discrimination can be performed. We discuss how the weight factor between the experimental data and the empirical restraints should be selected and how quantum mechanical quality measures such as strain energies should be calculated. We also present an application of quantum refinement to cryo-EM data for particulate methane monooxygenase and show that this may be the method of choice for metal sites in such structures because no accurate empirical restraints are currently available for metals.

The title compound, systematic name tris­(μ2-perfluoro-o-phenyl­ene)(μ2-3-phenyl-4H-chromen-4-one)-triangulo-trimercury, [Hg3(C6F4)3(C15H10O2)], crystallizes in the monoclinic P21/n space group with one flavone (FLA) and one cyclic trimeric perfluoro-o-phenyl­enemercury (TPPM) mol­ecule per asymmetric unit. The FLA mol­ecule is located on one face of the TPPM acceptor and is linked in an asymmetric coordination of its carbonyl oxygen atom with two Hg centers of the TPPM macrocycle. The angular-shaped complexes pack in zigzag chains where they stack via two alternating TPPM–TPPM and FLA–FLA stacking patterns. The distance between the mean planes of the neighboring TPPM macrocycles in the stack is 3.445 (2) Å, and that between the benzo-γ-pyrone moieties of FLA is 3.328 (2) Å. The neighboring stacks are inter­digitated through the shortened F⋯F, CH⋯F and CH⋯π contacts, forming a dense crystal structure.

The crystal structure of bis­muth penta­fluoride, BiF5, was rerefined from single-crystal data. BiF5 crystallizes in the α-UF5 structure type in the form of colorless needles. In comparison with the previously reported crystal-structure model [Hebecker (1971). Z. Anorg. Allg. Chem. 384, 111–114], the lattice parameters and fractional atomic coordinates were determined to much higher precision and all atoms were refined anisotropically, leading to a significantly improved structure model. The Bi atom (site symmetry 4/m..) is surrounded by six F atoms in a distorted octa­hedral coordination environment. The [BiF6] octa­hedra are corner-linked to form infinite straight chains extending parallel to [001]. Density functional theory (DFT) calculations at the PBE0/TZVP level of theory were performed on the crystal structure of BiF5 to calculate its IR and Raman spectra. These are compared with experimental data.

In the racemic title compound, C28H30O2, the naphthyl ring systems subtend a dihedral angle of 68.59 (1)° and the mol­ecular conformation is consolidated by a pair of intra­molecular C—H⋯π contacts. The crystal packing features a weak C—H⋯π contact and van der Waals forces. A Hirshfeld surface analysis of the crystal structure reveals that the most significant contributions are from H⋯H (73.2%) and C⋯H/H⋯C (21.2%) contacts.

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.

Rietveld refinements are widely used for many purposes in the physical sciences. Conducting a Rietveld refinement typically requires expert input because correct results may require that parameters be added to the fit in the proper order. This order will depend on the nature of the data and the initial parameter values. A mechanism for computing the next parameter to add to the refinement is shown. The fitting function is evaluated with the current parameter value set and each parameter incremented and decremented by a small offset. This provides the partial derivatives with respect to each parameter, along with information to discriminate meaningful values from numerical computational errors. The implementation of this mechanism in the open-source GSAS-II program is discussed. This new method is discussed as an important step towards the development of automated Rietveld refinement technology.