Arterial hypertension (AH) is a burning problem in the world. Antihypertensive pharmacological therapy combined by physical exercises is well-studied in patients with mild and moderate AH. However, studies that have investigated relaxation in patients with severe AH in addition to drug therapy are lacking.
View Article and Find Full Text PDFMetal-rich, mixed copper-rhodium sulfide CuRhS that represents a new Cu-filled variant of the RhS structure has been synthesized and structurally characterized. Copper content in the [CuRh] cubic cluster was found to vary notably dependent on the chosen synthetic route. Full site occupancy was achieved only in nanoscaled CuRhS obtained by a rapid, microwave-assisted reaction of CuCl, Rh(CHCO) and thiosemicarbazide at 300 °C in just 30 min; whereas merely Cu-deficient CuRhS (2.
View Article and Find Full Text PDFPurpose: There is disregard in the scientific literature for the evaluation of psychiatric in-patient care as rated directly by patients. In this context, we aimed to explore satisfaction of people treated in mental health in-patient facilities. The project was a part of the Young Psychiatrist Program by the Association for the Improvement of Mental Health Programmes.
View Article and Find Full Text PDFPlane waves are one of the most popular and efficient basis sets for electronic structure calculations of solids; however, their delocalized nature makes it difficult to employ for them classical orbital-based methods of chemical bonding analysis. The quantum chemical topology approach, introducing chemical concepts via partitioning of real space into chemically meaningful domains, has no difficulties with plane-wave-based basis sets. Many popular tools employed within this approach, for instance delocalization indices, need overlap integrals over these domains-the elements of the so called domain overlap matrices.
View Article and Find Full Text PDFWe report the high-pressure high-temperature synthesis (P = 15 GPa, T = 1300 K) of BaGe3(tI32) adopting a CaGe3-type crystal structure. Bonding analysis reveals layers of covalently bonded germanium dumbbells being involved in multicenter Ba-Ge interactions. Physical measurements evidence metal-type electrical conductivity and a transition to a superconducting state at 6.
View Article and Find Full Text PDFActa Crystallogr B Struct Sci Cryst Eng Mater
December 2015
Binary vanadium borides are suitable model systems for a systematic analysis of the transferability concept in intermetallic compounds due to chemical intergrowth in their crystal structures. In order to underline this structural relationship, topological properties of the electron density in VB, V3B4 and VB2 reconstructed from high-resolution single-crystal X-ray diffraction data as well as derived from quantum chemical calculations, are analysed in terms of Bader's Quantum Theory of Atoms in Molecules [Bader (1990). Atoms in Molecules: A Quantum Theory, 1st ed.
View Article and Find Full Text PDFNanoparticles of Bi3 Ir, obtained from a microwave-assisted polyol process, activate molecular oxygen from air at room temperature and reversibly intercalate it as oxide ions. The closely related structures of Bi3 Ir and Bi3 IrOx (x≤2) were investigated by X-ray diffraction, electron microscopy, and quantum-chemical modeling. In the topochemically formed metallic suboxide, the intermetallic building units are fully preserved.
View Article and Find Full Text PDFFor the fully relativistic 4-component many-electron wavefunction six flavors of electron localizability indicators (ELI) have been proposed. Their counterparts, suitable for the application to the 2-component wavefunctions, have been also derived. Six proposed indicators have been tested on Ar and Rn atoms and one of them, the ELI-D for spatially antisymmetrized electron pairs, has been found to reveal atomic shell structures at quantitative level.
View Article and Find Full Text PDFThe domain-averaged Fermi hole (DAFH) orbitals provide highly visual representation of bonding in terms of orbital-like functions with attributed occupation numbers. It was successfully applied on many molecular systems including those with non-trivial bonding patterns. This article reports for the first time the extension of the DAFH analysis to the realm of extended periodic systems.
View Article and Find Full Text PDFThe new metastable binary silicides MSi(3) (M = Ca, Y, Lu) have been synthesized by high-pressure, high-temperature reactions at pressures between 12(2) and 15(2) GPa and temperatures from 900(100) to 1400(150) K. The atomic patterns comprise intricate silicon layers of condensed molecule-like Si(2) dimers. The alkaline-earth element adopts the oxidation state +2, while the rare-earth and transition metals realize +3.
View Article and Find Full Text PDFThe electron localization and delocalization indices obtained by the integration of exchange-correlation part of pair density over chemically meaningful regions of space, e.g., QTAIM atoms are valuable tools for the bonding analysis in molecular systems.
View Article and Find Full Text PDFShiny black, air-insensitive crystals of tellurium-rich one-dimensional coordination polymers were synthesized by melting a mixture of the elements with TeCl(4). The compounds [Ru(Te(9))](InCl(4))(2) and [Ru(Te(8))]Cl(2) crystallize in the monoclinic space group type C2/c, whereas [Rh(Te(6))]Cl(3) adopts the trigonal space group type R ̅3c. In the crystal structures, linear, positively charged [M(m+) (Te(n)(±0))] (M=Ru, m=2; Rh, m=3) chains run parallel to the c axes.
View Article and Find Full Text PDFThe first compounds, Hg(7)Ag(2)P(8)X(6) (X = Br, I) and Hg(6)Ag(4)P(8)Br(6), featuring the partial isoelectronic substitution of Hg(2+) for Ag(1+) in mercury-pnicogen frameworks have been obtained and structurally characterized. The new compounds are the supramolecular assemblies built of the covalently bonded metal-pnicogen frameworks trapping guests of different complexity. The frameworks feature the perfect ordering of Hg(2+) and Ag(1+) cations and contain P(2)(4)(-) and P(6)(6)(-) phosphorus clusters.
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