Diffusion and jump-length distribution in liquid and amorphous Cu33_{33}Zr67_{67}

Using molecular dynamics simulation, we calculate the distribution of atomic jum ps in Cu$_{33}$Zr$_{67}$ in the liquid and glassy states. In both states the distribution of jump lengths can be described by a temperature independent exponential of the length and an effective activation energy plus a contribution of elastic displacements at short distances. Upon cooling the contribution of shorter jumps dominates. No indication of an enhanced probability to jump over a nearest neighbor distance was found. We find a smooth transition from flow in the liquid to jumps in the g lass. The correlation factor of the diffusion constant decreases with decreasing temperature, causing a drop of diffusion below the Arrhenius value, despite an apparent Arrhenius law for the jump probability

And the first shall be the last

This study analyzes the puzzle of Hungarian economic drifting in a long run perspective. The underlying puzzle for the investigation is why bad policies are invariably popular and good policies unpopular, thus why political and economic rationality never overlap. The first part of the article summarizes in eight points the basic features of the postwar period. Then six lessons are offered, which might be useful for other countries in transition or for students of comparative economics and politics, lessons that can be generalized on the basis of the individual country experience

Inhomogeneous Low Frequency Spin Dynamics in La_{1.65}Eu_{0.2}Sr_{0.15}CuO_4

We report Cu and La nuclear magnetic resonance (NMR) measurements in the title compound that reveal an inhomogeneous glassy behavior of the spin dynamics. A low temperature peak in the La spin lattice relaxation rate and the ``wipeout'' of Cu intensity both arise from these slow electronic spin fluctuations that reveal a distribution of activation energies. Inhomogeneous slowing of spin fluctuations appears to be a general feature of doped lanthanum cuprate.Comment: 4 pages, 2 figures. Very slight modifications to figure

Identification of target-specific bioisosteric fragments from ligand-protein crystallographic data

Bioisosteres are functional groups or atoms that are structurally different but that can form similar intermolecular interactions. Potential bioisosteres were identified here from analysing the X-ray crystallographic structures for sets of different ligands complexed with a fixed protein. The protein was used to align the ligands with each other, and then pairs of ligands compared to identify substructural features with high volume overlap that occurred in approximately the same region of geometric space. The resulting pairs of substructural features can suggest potential bioisosteric replacements for use in lead-optimisation studies. Experiments with 12 sets of ligand-protein complexes from the Protein Data Bank demonstrate the effectiveness of the procedure

Systematic Cu-63 NQR studies of the stripe phase in La(1.6-x)Nd(0.4)Sr(x)CuO(4) for 0.07 <= x <= 0.25

We demonstrate that the integrated intensity of Cu-63 nuclear quadrupole resonance (NQR) in La(1.6-x)Nd(0.4)Sr(x)CuO(4) decreases dramatically below the charge-stripe ordering temperature T(charge). Comparison with neutron and X-ray scattering indicates that the wipeout fraction F(T) (i.e. the missing fraction of the integrated intensity of the NQR signal) represents the charge-stripe order parameter. The systematic study reveals bulk charge-stripe order throughout the superconducting region 0.07 <= x <= 0.25. As a function of the reduced temperature t = T/T(charge), the temperature dependence of F(t) is sharpest for the hole concentration x=1/8, indicating that x=1/8 is the optimum concentration for stripe formation.Comment: 10 pages of text and captions, 11 figures in postscript. Final version, with new data in Fig.

Spin Dynamics in the LTT Phase of ~1/8 Doped Single Crystal La_{1.67}Eu_{0.2}Sr_{0.13}CuO_4

We present La and Cu NMR relaxation measurements in single crystal La_{1.67}Eu_{0.2}Sr_{0.13}CuO_4. A strong peak in the La spin-lattice relaxation rate observed in the spin ordered state is well-described by the BPP mechanism[1] and arises from continuous slowing of electronic spin fluctuations with decreasing temperature; these spin fluctuations exhibit XY-like anisotropy in the ordered state. The spin pseudogap is enhanced by the static charge-stripe order in the LTT phase.Comment: Four pages, three figure

Doping Dependence of the Electronic Structure of Ba_{1-x}K_{x}BiO_{3} Studied by X-Ray Absorption Spectroscopy

We have performed x-ray absorption spectroscopy (XAS) and x-ray photoemission spectroscopy (XPS) studies of single crystal Ba_{1-x}K_{x}BiO_{3} (BKBO) covering the whole composition range $0 \leq x \leq 0.60$. Several features in the oxygen 1\textit{s} core XAS spectra show systematic changes with $x$. Spectral weight around the absorption threshold increases with hole doping and shows a finite jump between $x=0.30$ and 0.40, which signals the metal-insulator transition. We have compared the obtained results with band-structure calculations. Comparison with the XAS results of BaPb_{1-x}Bi_{x}O_{3} has revealed quite different doping dependences between BKBO and BPBO. We have also observed systematic core-level shifts in the XPS spectra as well as in the XAS threshold as functions of $x$, which can be attributed to a chemical potential shift accompanying the hole doping. The observed chemical potential shift is found to be slower than that predicted by the rigid band model based on the band-structure calculations.Comment: 8 pages, 8 figures include

Producing valid statistics when legislation, culture, and medical practices differ for births at or before the threshold of survival: Report of a European workshop

To access publisher's full text version of this article, please click on the hyperlink in Additional Links field or click on the hyperlink at the top of the page marked Downloa

Discrimination between oral corticosteroid-treated and oral corticosteroid-non-treated severe asthma patients by an electronic nose platform

Rationale: Some severe asthma patients require oral corticosteroids (OCS) likely due to greater disease severity. Exhaled molecular markers can provide phenotypic information in asthma. Objectives: Determine whether patients on OCS (OCS+) have a different breathprint compared with those who were not on OCS (OCS-); determine the classification accuracy of eNose as compared to FEV1 % pred, % sputum eosinophils, and exhaled nitric oxide (FENO). Methods: This was a cross-sectional analysis of the U-BIOPRED cohort. Severe asthma was defined by IMI-criteria [Bel Thorax 2011]. OCS+ patients had daily OCS. OCS- patients had never had OCS and were on maintenance inhaled fluticasone equivalent >1000 μg/day. Exhaled volatile organic compounds trapped on adsorption tubes were analysed by centralized eNose platform (Owlstone Lonestar, Cyranose 320, Comon Invent, Tor Vergata TEN) including a total of 190 sensors. t test was used for comparing groups and support vector machine with leave-one-out cross-validation as a classifier. Results: 33 OCS+ (age 55±11yr, mean±SD, 52% female, 27% smokers, pre-bronchodilator FEV1 64.1±24% pred) and 40 OCS- severe asthma patients (age 54±15yr, mean±SD, 55% female, 35% smokers, pre-bronchodilator FEV1 61.8±24% pred) were studied. Sensor by sensor analysis showed that 56 sensors provided different mean values (change in sensor resistance or frequency) between groups (P<0.05). Accuracy of classification was as follows: eNose 71% (n=73), FENO 71% (n=70), FEV1 62% (n=73) and sputum eosinophils 59% (n=37). Conclusions: Preliminary results suggest OCS+ and OCS- severe asthma patients can be distinguished by an eNose platform

A critical review of the formation of mono- and dicarboxylated metabolic intermediates of alkylphenol polyethoxylates during wastewater treatment and their environmental significance

This is the author's accepted manuscript. The final published article is available from the link below. Copyright @ 2010 Taylor & Francis.Alkylphenoxyacetic acids, the metabolic biodegradation products of alkylphenol ethoxylates, are commonly found in wastewaters and sewage effluents. These persistent hydrophilic derivatives possess intrinsic estrogenic activity, which can mimic natural hormones. Their concentrations increase through the sewage treatment works as a result of biodegradation and biotransformation, and when discharged can disrupt endocrine function in fish. These acidic metabolites represent the dominant alkylphenolic compounds found in wastewater effluent and their presence is cause for concern as, potentially, through further biotransformation and biodegradation, they can act as sources of nonylphenol, which is toxic and estrogenic. The authors aim to assess the mechanisms of formation as well as elimination of alkylphenoxyacetic acids within conventional sewage treatment works with the emphasis on the activated sludge process. In addition, they evaluate the various factors influencing their degradation and formation in laboratory scale and full-scale systems. The environmental implications of these compounds are considered, as is the need for tertiary treatment processes for their removal