Thermodynamic functions characterizing intermolecular interactions

It is shown that the Gibbs vaporization potential G^* is additive with respect to molecular groups at all temperatures and it most completely characterizes the intermolecular interactions. The excess entropy of vaporization is identical for all spherical molecules (30 J/mole·K and does not depend on the size of the molecule or the temperature. In long-chain molecules it is additive with respect to the number of links in the chain, varies with temperature, and is equal to the difference between the heat capacities of the gas and liquid and exceeds 30 J/mole·K.Leningrad State Scientific Institute of Industrial Chemistry. Translated from Teoreticheskaya i Éksperimental'naya Khimiya, No. 1, pp. 66–70, January–February, 1991. Original article submitted April 27, 1988.     

Synthesis and Biochemical Evaluation of Warhead-Decorated Psoralens as (Immuno)Proteasome Inhibitors

The immunoproteasome is a multicatalytic protease that is predominantly expressed in cells of hematopoietic origin. Its elevated expression has been associated with autoimmune diseases, various types of cancer, and inflammatory diseases. Selective inhibition of its catalytic activities is therefore a viable approach for the treatment of these diseases. However, the development of immunoproteasome-selective inhibitors with non-peptidic scaffolds remains a challenging task. We previously reported 7H-furo[3,2-g]chromen-7-one (psoralen)-based compounds with an oxathiazolone warhead as selective inhibitors of the chymotrypsin-like (β5i) subunit of immunoproteasome. Here, we describe the influence of the electrophilic warhead variations at position 3 of the psoralen core on the inhibitory potencies. Despite mapping the chemical space with different warheads, all compounds showed decreased inhibition of the β5i subunit of immunoproteasome in comparison to the parent oxathiazolone-based compound. Although suboptimal, these results provide crucial information about structure–activity relationships that will serve as guidance for the further design of (immuno)proteasome inhibitors.     

Sound wave scattering in network glasses

The acoustic branch of two network glasses, (Li2O)xB2O3 ( x = 0.25 and 0.5), is followed over a large momentum transfer range 1-12 nm(-1), using inelastic x-ray scattering. We observe the transition from propagating modes to a region of strong scattering as the Ioffe-Regel limit is reached. A region of Rayleigh scattering of the acoustic modes precedes the strong scattering regime at larger Q, causing a rapid decrease of the mean-free path of the modes.     

Graphs Without Large Apples and the Maximum Weight Independent Set Problem

An apple A _k is the graph obtained from a chordless cycle C _k of length k ≥ 4 by adding a vertex that has exactly one neighbor on the cycle. The class of apple-free graphs is a common generalization of claw-free graphs and chordal graphs, two classes enjoying many attractive properties, including polynomial-time solvability of the maximum weight independent set problem. Recently, Brandstädt et al. showed that this property extends to the class of apple-free graphs. In the present paper, we study further generalization of this class called graphs without large apples: these are (A _k , A _k+1, . . .)-free graphs for values of k strictly greater than 4. The complexity of the maximum weight independent set problem is unknown even for k = 5. By exploring the structure of graphs without large apples, we discover a sufficient condition for claw-freeness of such graphs. We show that the condition is satisfied by bounded-degree and apex-minor-free graphs of sufficiently large tree-width. This implies an efficient solution to the maximum weight independent set problem for those graphs without large apples, which either have bounded vertex degree or exclude a fixed apex graph as a minor.     

A pseudo-elastic material damage model,part I: Strain energy density criterion

A failure criterion is presented which relates the strain energy density of the material to both yielding and fracture. Cumulative material damage throughout a structural component may be monitored and the relative influence of yielding and stable crack growth assessed. The criterion is demonstrated, using finite element analysis, for center cracked panel specimens differing by material toughness values. From crack growth increment predictions using the uniaxial stress-strain behavior of the material, the criterion predicts the critical value of the strain energy density factor S_c governing crack instability.     

Statistical analysis of findings in external and internal audits and assessments in a testing laboratory

A statistical analysis of findings in assessments by an accreditation body, external audits and internal audits in an accredited testing laboratory for gamma-ray spectrometry is presented. The frequencies of observations reported in different areas were examined and analysed. The differences are interpreted in terms of the varying importance associated with the different areas as perceived by auditors and assessors.     

Scattering of Josephson plasmons on random quantum jumpers in a disordered <Emphasis Type="Italic">I</Emphasis>-layer of an <Emphasis Type="Italic">S</Emphasis>–<Emphasis Type="Italic">I</Emphasis>–<Emphasis Type="Italic">S</Emphasis> junction

A formula for the relaxation time of Josephson plasmons on random quantum jumpers, i.e., quantum resonant-percolation trajectories (QRPT) in a disordered I-layer of a tunnel S–I–S junction is derived. Domain Ω_r (μ ? E₀, c), in which the strongest plasmon damping takes place, is plotted in the plane of parameters (μ ? E₀, c).     

Syntheses, crystal structures and Raman spectra of Ba(BF4)(PF6), Ba(BF4)(AsF6) and Ba2(BF4)2(AsF6)(H3F4); the first examples of metal salts containing simultaneously tetrahedral BF4 and octahedral AF6 anions

In the system BaF₂/BF₃/PF₅/anhydrous hydrogen fluoride (aHF) a compound Ba(BF₄)(PF₆) was isolated and characterized by Raman spectroscopy and X-ray diffraction on the single crystal. Ba(BF₄)(PF₆) crystallizes in a hexagonal space group with a=10.2251(4) Å, c=6.1535(4) Å, V=557.17(5) Å³ at 200 K, and Z=3. Both crystallographically independent Ba atoms possess coordination polyhedra in the shape of tri-capped trigonal prisms, which include F atoms from BF₄⁻ and PF₆⁻ anions. In the analogous system with AsF₅ instead of PF₅ the compound Ba(BF₄)(AsF₆) was isolated and characterized. It crystallizes in an orthorhombic Pnma space group with a=10.415(2) Å, b=6.325(3) Å, c=11.8297(17) Å, V=779.3(4) Å³ at 200 K, and Z=4. The coordination around Ba atom is in the shape of slightly distorted tri-capped trigonal prism which includes five F atoms from AsF₆⁻ and four F atoms from BF₄⁻ anions. When the system BaF₂/BF₃/AsF₅/aHF is made basic with an extra addition of BaF₂, the compound Ba₂(BF₄)₂(AsF₆)(H₃F₄) was obtained. It crystallizes in a hexagonal P6₃/mmc space group with a=6.8709(9) Å, c=17.327(8) Å, V=708.4(4) Å³ at 200 K, and Z=2. The barium environment in the shape of tetra-capped distorted trigonal prism involves 10 F atoms from four BF₄⁻, three AsF₆⁻ and three H₃F₄⁻ anions. All F atoms, except the central atom in H₃F₄ moiety, act as μ₂-bridges yielding a complex 3-D structural network.