Three-Layered Composite Scintillator Based on the Epitaxial Structures of YAG and LuAG Garnets Doped with Ce and Sc Impurities.

In this study, we propose novel three-layer composite scintillators designed for the simultaneous detection of different ionizing radiation components. These scintillators are based on epitaxial structures of LuAG and YAG garnets, doped with Ce and Sc ions. Samples of these composite scintillators, containing YAG:Ce and LuAG:Ce single crystalline films with different thicknesses and LuAG:Sc single crystal substrates, were grown using the liquid phase epitaxy method from melt solutions based on PbO-BO fluxes.

Getting the intermolecular forces correct: introducing the ASTA strategy for a water model.

Having a force field for water providing good bulk properties is paramount for modern studies of most biological systems. Some of the most common three-site force fields are TIP3, SPC/ε or OPC3, providing a decent range of bulk properties. That does not mean though, that they have realistic inter-atomic forces.

Gas Uptake and Thermodynamics in Porous Liquids Elucidated by Xe NMR.

We exploited Xe NMR to investigate xenon gas uptake and dynamics in a porous liquid formed by dissolving porous organic cages in a cavity-excluded solvent. Quantitative Xe NMR shows that when the amount of xenon added to the sample is lower than the amount of cages present (subsaturation), the porous liquid absorbs almost all xenon atoms from the gas phase, with 30% of the cages occupied with a Xe atom. A simple two-site exchange model enables an estimate of the chemical shift of Xe in the cages, which is in good agreement with the value provided by first-principles modeling.

Melting of aqueous NaCl solutions in porous materials: shifted phase transition distribution (SIDI) approach for determining NMR cryoporometry pore size distributions.

Nuclear magnetic resonance cryoporometry (NMRC) and differential scanning calorimetry thermoporometry (DSC-TPM) are powerful methods for measuring mesopore size distributions. The methods are based on the fact that, according to the Gibbs-Thomson equation, the melting point depression of a liquid confined to a pore is inversely proportional to the pore size. However, aqueous salt solutions, which inherently exist in a broad range of biological porous materials as well as technological applications such as electrolytes, do not melt at a single temperature.

Unravelling the effect of paramagnetic Ni on the C NMR shift tensor for carbonate in MgNiAl layered double hydroxides by quantum-chemical computations.

Structural disorder and low crystallinity render it challenging to characterise the atomic-level structure of layered double hydroxides (LDH). We report a novel multi-step, first-principles computational workflow for the analysis of paramagnetic solid-state NMR of complex inorganic systems such as LDH, which are commonly used as catalysts and energy storage materials. A series of CO-labelled MgNiAl-LDH, ranging from 0 (MgAl-LDH) to 2 (NiAl-LDH), features three distinct eigenvalues , and of the experimental C chemical shift tensor.

The Czech version of the Utian Quality of Life Scale questionnaire assessing women's quality of life during menopause.

Introduction: Menopause is a physiological process, forming a part of a lifetime that most women go through. This period of life is briefly described by experts as a triple transformation: biological, social, and psychological. For menopausal women, health care professionals can use one of 10 specific questionnaires to assess health-related quality of life and its symptoms.

Hyper-CEST NMR of metal organic polyhedral cages reveals hidden diastereomers with diverse guest exchange kinetics.

Guest capture and release are important properties of self-assembling nanostructures. Over time, a significant fraction of guests might engage in short-lived states with different symmetry and stereoselectivity and transit frequently between multiple environments, thereby escaping common spectroscopy techniques. Here, we investigate the cavity of an iron-based metal organic polyhedron (Fe-MOP) using spin-hyperpolarized Xe Chemical Exchange Saturation Transfer (hyper-CEST) NMR.

Composite Detectors Based on Single-Crystalline Films and Single Crystals of Garnet Compounds.

This manuscript summarizes recent results on the development of composite luminescent materials based on the single-crystalline films and single crystals of simple and mixed garnet compounds obtained by the liquid-phase epitaxy growth method. Such composite materials can be applied as scintillating and thermoluminescent (TL) detectors for radiation monitoring of mixed ionization fluxes, as well as scintillation screens in the microimaging techniques. The film and crystal parts of composite detectors were fabricated from efficient scintillation/TL materials based on Ce-, Pr-, and Sc-doped LuAlO garnets, as well as Ce-doped GdAAlGaO mixed garnets, where A = Lu or Tb; x = 0-1; y = 2-3 with significantly different scintillation decay or positions of the main peaks in their TL glow curves.

Ab initio paramagnetic NMR shifts via point-dipole approximation in a large magnetic-anisotropy Co(ii) complex.

Transition metal complexes can possess a large magnetic susceptibility anisotropy, facilitating applications such as paramagnetic tags or shift agents in nuclear magnetic resonance (NMR) spectroscopy. Due to its g-shift and zero-field splitting (ZFS) we demonstrate on a Co(ii) clathrochelate with an aliphatic 16-carbon chain, a modern approach for ab initio calculation of paramagnetic susceptibility. Due to its large anisotropy, large linear dimension but relatively low number of atoms, the chosen complex is especially well-suited for testing the long-range point-dipole approximation (PDA) for the pseudocontact shifts (PCSs) of paramagnetic NMR.

Chemical shift extremum of Xe(aq) reveals details of hydrophobic solvation.

The Xe chemical shift in an aqueous solution exhibits a non-monotonic temperature dependence, featuring a maximum at 311 K. This is in contrast to most liquids, where the monotonic decrease of the shift follows that of liquid density. In particular, the shift maximum in water occurs at a higher temperature than that of the maximum density.

Assignment of solid-state C and H NMR spectra of paramagnetic Ni(II) acetylacetonate complexes aided by first-principles computations.

Recent advances in computational methodology allowed for first-principles calculations of the nuclear shielding tensor for a series of paramagnetic nickel(II) acetylacetonate complexes, [Ni(acac)L] with L = HO, DO, NH, ND, and PMePh have provided detailed insight into the origin of the paramagnetic contributions to the total shift tensor. This was employed for the assignment of the solid-state H and C MAS NMR spectra of these compounds. The two major contributions to the isotropic shifts are by orbital (diamagnetic-like) and contact mechanism.

Relativistic Approximations to Paramagnetic NMR Chemical Shift and Shielding Anisotropy in Transition Metal Systems.

We apply approximate relativistic methods to calculate the magnetic property tensors, i.e., the g-tensor, zero-field splitting (ZFS) tensor (D), and hyperfine coupling (HFC) tensors, for the purpose of constructing paramagnetic nuclear magnetic resonance (pNMR) shielding tensors.

Pseudo-Contact NMR Shifts over the Paramagnetic Metalloprotein CoMMP-12 from First Principles.

Long-range pseudo-contact NMR shifts (PCSs) provide important restraints for the structure refinement of proteins when a paramagnetic metal center is present, either naturally or introduced artificially. Here we show that ab initio quantum-chemical methods and a modern version of the Kurland-McGarvey approach for paramagnetic NMR (pNMR) shifts in the presence of zero-field splitting (ZFS) together provide accurate predictions of all PCSs in a metalloprotein (high-spin cobalt-substituted MMP-12 as a test case). Computations of 314 C PCSs using g- and ZFS tensors based on multi-reference methods provide a reliable bridge between EPR-parameter- and susceptibility-based pNMR formalisms.

Czech version of OPQOL-35 questionnaire: the evaluation of the psychometric properties.

Background: Both prognoses and real demographic trends in developed countries point to the increasing proportion in the population of people above 65 years of age. One of important themes of care for seniors is the assessment of their quality of life. To evaluate the quality of life of seniors three types of tools can be used: general generic tools; generic tools used for the age group of elderly persons; specific tools to detect the quality of life of the elderly who are affected by specific diseases.

Spin Doublet Point Defects in Graphenes: Predictions for ESR and NMR Spectral Parameters.

An adatom on a graphene surface may carry a magnetic moment causing spin-half paramagnetism. This theoretically predicted phenomenon has recently also been experimentally verified. The measurements of defect-induced magnetism are mainly based on magnetometric techniques where artifacts such as environmental magnetic impurities are hard to rule out.

¹H Chemical Shifts in Paramagnetic Co(II) Pyrazolylborate Complexes: A First-Principles Study.

We apply the theory of the nuclear magnetic resonance (NMR) chemical shift for paramagnetic systems to demanding cobalt(II) complexes. Paramagnetic NMR (pNMR) chemical shift results by density-functional theory (DFT) can be very far from the experimental values. Therefore, it is of interest to investigate the applicability of electron-correlated ab initio computational methods to achieve useful accuracy.

Magnetic couplings in the chemical shift of paramagnetic NMR.

We apply the Kurland-McGarvey (J. Magn. Reson.

Treated Autoimmune Thyroid Disease Is Associated with a Decreased Quality of Life among Young Persons with Type 1 Diabetes.

Type 1 diabetes (T1D) in children and adolescents is relatively often accompanied by other immunopathological diseases, autoimmune thyroid disease (AITD) or celiac disease (CD). Our aim was to assess whether these conditions are associated with changes in the health-related quality of life (HRQOL) in pediatric patients with T1D. In a cross-sectional study we identified eligible 332 patients with T1D aged 8-18 years, of whom 248 (75%) together with their parents responded to the PedsQL Generic and Diabetes Modules.

[Positive aspects of old ages - humor of seniors].

This survey study has five parts. In the first part two conceptual approaches to humor are characterized. One considers "the comic" to be an umbrella concept, and humor is only one of its rather positive forms.

Solvation chemical shifts of perylenic antenna molecules from molecular dynamics simulations.

Solvation-induced shifts in molecular properties can be realistically simulated by employing a dynamic model with explicit solvent molecules. In this work, (13)C NMR chemical shifts of various candidate antenna molecules for dye-sensitised solar cells have been studied by using density-functional theory calculations both in vacuo and by employing a dynamic solvation model. The solvent effects were investigated using instantaneous molecular dynamics snapshots containing the antenna molecule and surrounding acetonitrile solvent molecules.

Spin dynamics simulation of electron spin relaxation in Ni²⁺(aq).

The ability to quantitatively predict and analyze the rate of electron spin relaxation of open-shell systems is important for electron paramagnetic resonance and paramagnetic nuclear magnetic resonance spectroscopies. We present a combined molecular dynamics (MD), quantum chemistry (QC), and spin dynamics simulation method for calculating such spin relaxation rates. The method is based on the sampling of a MD trajectory by QC calculations, to produce instantaneous parameters of the spin Hamiltonian used, in turn, to numerically solve the Liouville-von Neumann equation for the time evolution of the spin density matrix.

Curie-type paramagnetic NMR relaxation in the aqueous solution of Ni(II).

Ni(2+)(aq) has been used for many decades as a model system for paramagnetic nuclear magnetic resonance (pNMR) relaxation studies. More recently, its magnetic properties and also nuclear magnetic relaxation rates have been studied computationally. We have calculated electron paramagnetic resonance and NMR parameters using quantum-mechanical (QM) computation of molecular dynamics snapshots, obtained using a polarizable empirical force field.

The evaluation of the psychometric properties of a specific quality of life questionnaire for physiological pregnancy.

Background: Pregnancy is a specific condition that is neither a disease nor a normal state of health. The attention has been devoted to the relation between the normal, physiological process of pregnancy and the quality of life of women in this period is paid much less attention. Our study focuses on the evaluation of the quality of life by means of a specific questionnaire for physiological pregnancy.

Magnetic Properties of Ni(2+)(aq) from First Principles.

The aqueous solution of the Ni(2+) ion was investigated using a first principles molecular dynamics (FPMD) simulation based on periodic density-functional theory (DFT) calculations. Statistical averages of the magnetic properties corresponding to the triplet spin state of the ion, the hyperfine coupling, g and zero-field splitting tensors, as well as the resulting paramagnetic nuclear magnetic resonance (pNMR) shielding terms were calculated using DFT from instantaneous simulation snapshots extracted from the FPMD trajectory. We report comprehensive tests of the reliability of systematically selected DFT functionals for the properties.