bluuebunny/crossref_metadata_2025_split huggingface dataset:
Doing the Right Things and Doing Them the Right Way
Authors: Mehta Rajendra H. , Chen Anita Y. , Alexander Karen P. , Ohman E. Magnus , Roe Matthew T. , Peterson Eric D. 
Published: February 2015

Background—
Performance metrics currently focus on the measurement of the application of guideline-indicated medications without considering the appropriate dosing of these drugs.

Methods and Results—

We studied 39 291 patients from the Can Rapid Risk Stratification of Unstable Angina Patients Suppress Adverse Outcomes with Early Implementation of the ACC/AHA Guidelines (CRUSADE) registry with non–ST-segment elevation acute coronary syndromes. We evaluated hospital variability in the composite use of American College of Cardiology/American Heart Association guideline–recommended therapies (adherence) and the proportion of treated patients with the recommended dose of heparins or a glycoprotein IIb/IIIa antagonist (safety), and its association with risk-adjusted in-hospital mortality and bleeding. The rates of composite guideline adherence (median, 85%; 25th, 75th percentile, 82, 88) and antithrombotic dosing safety (median, 53%; 25th, 75th percentile, 45%, 60%) varied among hospitals. Correlation between hospital composite adherence and safety metrics was significant but low (
r
=0.16,
P
=0.008). Risk-adjusted in-hospital mortality was inversely related to both guideline adherence (odds ratio-10% increment, 0.80; 95% confidence interval, 0.67–0.94) and safety metrics (odds ratio-10% increment, 0.90; 95% confidence interval, 0.83–0.98). Safety was inversely related to major bleeding (adjusted odds ratio-10% increment, 0.93; 95% confidence interval, 0.87–0.98). In comparison with hospitals with low adherence and safety (≤median performance) metrics, those with mixed performance metrics (high adherence and low safety, low adherence and high safety) had intermediate risk-adjusted mortality rates, whereas hospitals with above-average performance on both metrics (>median performance) had a trend for lowest risk adjusted mortality rates (odds ratio 0.83; 95% confidence interval, 0.68–1.01). Hospitals with high safety had lower bleeding rates in comparison to those with low safety.

Conclusions—
Guideline adherence and dosing safety appeared to provide independent and complementary information on hospital bleeding and mortality, supporting the need for broader metrics of quality that should include measures of both guideline-based care and safety.
Evaluating Observation Influence on Regional Water Budgets in Reanalyses
Authors: Bosilovich Michael G. , Chern Jiun-Dar , Mocko David , Robertson Franklin R. , da Silva Arlindo M. 
Published: February 2015

Abstract
The assimilation of observations in reanalyses incurs the potential for the physical terms of budgets to be balanced by a term relating the fit of the observations relative to a forecast first guess analysis. This may indicate a limitation in the physical processes of the background model or perhaps assimilating data from an inconsistent observing system. In the MERRA reanalysis, an area of long-term moisture flux divergence over land has been identified over the central United States. Here, the water vapor budget is evaluated in this region, taking advantage of two unique features of the MERRA diagnostic output: 1) a closed water budget that includes the analysis increment and 2) a gridded diagnostic output dataset of the assimilated observations and their innovations (e.g., forecast departures).
In the central United States, an anomaly occurs where the analysis adds water to the region, while precipitation decreases and moisture flux divergence increases. This is related more to a change in the observing system than to a deficiency in the model physical processes. MERRA’s Gridded Innovations and Observations (GIO) data narrow the observations that influence this feature to the ATOVS and Aqua satellites during the 0600 and 1800 UTC analysis cycles, when radiosonde information is not prevalent. Observing system experiments further narrow the instruments that affect the anomalous feature to AMSU-A (mainly window channels) and Atmospheric Infrared Sounder (AIRS). This effort also shows the complexities of the observing system and the reactions of the regional water budgets in reanalyses to the assimilated observations.
High-performance HfO
x
/AlO
y
-based resistive switching memory cross-point array fabricated by atomic layer deposition
Authors: Chen Zhe , Zhang Feifei , Chen Bing , Zheng Yang , Gao Bin , Liu Lifeng , Liu Xiaoyan , Kang Jinfeng 
Published: February 2015

Abstract
Resistive switching memory cross-point arrays with TiN/HfO
x
/AlO
y
/Pt structure were fabricated. The bi-layered resistive switching films of 5-nm HfO
x
and 3-nm AlO
y
were deposited by atomic layer deposition (ALD). Excellent device performances such as low switching voltage, large resistance ratio, good cycle-to-cycle and device-to-device uniformity, and high yield were demonstrated in the fabricated 24 by 24 arrays. In addition, multi-level data storage capability and robust reliability characteristics were also presented. The achievements demonstrated the great potential of ALD-fabricated HfO
x
/AlO
y
bi-layers for the application of next-generation nonvolatile memory.
De Novo Design of Potent and Selective Neuronal Nitric Oxide Synthase (nNOS) Inhibitors by a Fragment-Based Approach
Authors: Yelekci Kemal , Ã–rtmen Bahanur 
Published: February 2015

Nitric oxide, a gaseous free radical molecule (NO) behaves, as a secondary messenger in various tissues. It is responsible for different physiological functions and pathological symptoms. Mammals contain three different nitric oxide synthase (NOS) isoforms: neuronal NOS (nNOS: in the brain, in peripheral nervous system and muscle tissues), inducible NOS (iNOS: in macrophage cells), endothelial NOS (eNOS: in endothelial cells). Under certain pathological conditions and/or after certain ages excessive NO produced in brain causes tissue damage and oxidative stress. It also reacts with other free radicals to create specific molecular modifications. The excessive production of NO, especially by nNOS (in brain) is implicated in various disease states such as neurodegeneration, stroke, migraine and Parkinsons, Alzheimers, and Huntingtons diseases. The active sites of three NOS isoforms show great similarity; therefore, designing of selective nNOS inhibitors is not an easy task. The computational results carried out with all of the docking tools clearly demonstrate that the selected scaffold is a potential candidate for further modifications and optimization for designing selective and potent nNOS inhibitors. Subtle differences in the conformations of amino acid sequences (e.g. ASP597 in nNOS) of the three isoforms in the active site region were the determining factors for the selectivity and the potency of the compounds. In this study several hundred compounds were screenedÂ in silicoÂ using the ZINCv12 lead library for prioritization of lead candidates.Â De novoÂ design method was used rationally for the modifications of selected scaffold within a target-binding site in order to enhance its binding affinity and selectivity to nNOS enzyme. The potency and the selectivity of nNOS isoform were achieved by introducing 1-methyl amino group at the forth position of the imidazole moiety of the best inhibitor. The positively charged 1-methyl amino group makes three hydrogen bonds with the two-propionate groups of the heme cofactor, which does not occur in eNOS and iNOS. Removing of 1-methyl amino group from scaffold totally abolished both potency and selectivity for nNOS. Newly designed inhibitorÂ 7Â shows nNOS inhibition 23 and 17 fold better than both eNOS and iNOS, respectively.
Comparative study of different catalysts for the direct conversion of cellulose to sorbitol
Authors: Ribeiro Lucília S. , Órfão José J.M. , Pereira Manuel Fernando R. 
Published: February 2015

AbstractThe catalytic conversion of lignocellulosic biomass to obtain high added value compounds and fuels is a rapidly developing field. Given the abundance of this renewable raw material and its reduced impact on the food chain, it is an attractive source for obtaining chemicals or fuels in the context of a sustainable economy. In this work, bi-functional catalysts were developed that were capable of performing in a single step the hydrolysis and hydrogenation of cellulose to produce compounds that may be used in the production of fine chemicals or easily converted into fuels (e.g., sorbitol). Different activated carbon (AC) supported metal catalysts were examined for the one-pot hydrolytic hydrogenation of cellulose. Among the prepared catalysts, 0.4% Ru/AC was shown to be the most active and selective for the conversion of cellulose into sorbitol. When microcrystalline cellulose was used, a conversion of 32% was reached after 5 h of reaction, with a selectivity to sorbitol of 30%. Moreover, ball-milled cellulose allowed attaining conversions over 50%, with selectivities to sorbitol of 45%. The results obtained showed that Ru/AC is effective for the hydrolytic hydrogenation of cellulose to sugar alcohols and that the conversion can be greatly improved by using the substrate after pre-treatment by ball-milling.
Regulatory Impact Assessment in Mexico: A Story of Interest Groups Pressure
Authors: Reyes Renny , Romano Alessandro , Sottilotta Cecilia Emma 
Published: February 2015

AbstractOver the last decade, many developing countries have adopted the Regulatory Impact Assessment (RIA). Despite the promise of bringing economic development, the results have been largely disappointing. The conventional wisdom is that the lack of administrative capacity and data availability are the two main reasons behind this failure. However, an in-depth analysis of two recent high-impact RIAs performed by Mexican authorities reveals that regulatory capture might be an additional and significant problem. In both cases, RIAs appear as merely instrumental to confer a scientific aura to the political rhetoric supporting a regulation that favored a specific interest group. In this vein, absent a sufficiently strong system of checks and balances, a greater sophistication of government officials might paradoxically
Correlation of Zero Field Splittings and Site Distortions V. Mn2+ in Cs2Zn3S4
Authors: Heming M. , Lehmann G. 
Published: February 2015

Abstract
In platelets of Cs2Zn3S4 with about 4% of the Zn substituted by Mn two nonequivalent centers of isolated Mn2+ were observed in addition to a broad EPR signal near g = 2 which is assigned to clusters of interconnected MnS4 units. The fine structure and hyperfine structure parameters for the single-ion centers (all in units of 1CT 4 cm -1) are
b0
2 = -318.3 ± 3; b2
2 = -210.3 ± 2; Ay = -62.7; Az = -63.6 ± 0.8;
b0
2 = -890 ± 18; b2
2 = -743 ± 36; Ay = -60.6; Az = - 61.4 ± 0.8;
for centers I and II, resp. Center II arises from Zn sites of C 2 site symmetry while for center I assignment to either one of two sites with D2 site symmetry is possible. The larger hyperfine splitting constants as well as the superposition analysis favor the larger sites which are not occupied by Zn, but are partly occupied in the analogous Mn (and Co) compounds. Superposition analysis yields the same value of + 0.12 ± 0.02 cm-1 for the intrinsic zero field splitting parameter b̄2 of the bridging MnS4 units in both sites. gz is significantly higher than the free ion value indicating a higher degree of covalency than in Cds and CdGa2S4.
Schwingungsspektren von Tetraphosphordekasulfid P4S10/ Vibrational Spectra of Tetraphosphorus decasulfide P4S10
Authors: Somer M. , Bues W. , Brückner W. 
Published: February 2015

Abstract
The solid state i.r. and the solid an molten state Raman spectra of the cage compound P4S10 have been recorded. An assignment of the vibrational frequencies, mainly based on polarization data, is proposed. For P4S10 an improved preparation method is reported. During melting the P4S10 units remain unchanged but partly lose terminal sulfur. Thermic decomposition reactions are given. They are reversible.
Estimates of Dielectric Shifts in Infrared Spectra of Pure Liquids for Use in the Theoretical Evaluation of Vapor Pressure Isotope Effects
Authors: Maessen Bärbel , Wolfsberg Max 
Published: February 2015

Abstract
Observed fundamentals in infrared spectra of pure liquids are red-shifted by the so-called "dielectric effect". This dielectric shift is an excited state effect, and the observed fundamentals must be corrected before one deduces the isotope effects on the zero-point vibrational energy which are needed in the theoretical evaluation of vapor pressure isotope effects. A simple formula is applied to calculate the dielectric shift, which requires only the molar concentration and the integrated absorption coefficient for the fundamental.
Topological Effect on MO Energies, II.
Authors: Polansky O. E. , Zander M. , Motoc I. 
Published: February 2015

Abstract
The recently introduced approach of S, T isomers [1] has been applied to aza-benzenes and aza-perylenes. Ab initio and HMO calculations as well as experimental results clearly show that the S.T approach is a suitable means to derive definite predictions concerning the MO patterns and HOMO energies of structurally related aza-arenes.
The Dependence of the Internal Vibrational Frequencies of Liquid Water on Central Force Potentials
Authors: Jancsó G. , Bopp P. 
Published: February 2015

Abstract
The differences in the liquid phase internal vibrational frequencies of water, obtained from molecular dynamics (MD) simulations, between the two versions of the central force model of Rahman and Stillinger (CF1 and CF2) are investigated by employing the theory of Buckingham on solvent effects. It is found that the differences can be essentially accounted for by the different O-H stretching cubic anharmonic force constants of CF1 and CF2. A significantly improved agreement between the results of MD simulations and spectroscopically observed liuqid phase frequencies could be achieved by using a harmonic force field, supplemented by a cubic stretching force constant, for the intramolecular interactions of water, and the CF2 potential for the intermolecular interactions.
NMR Studies on Intercalation Compounds of Layered Chalcogenides with Methylamines and Ammonia
Authors: Molitor M. , Müller-Warmuth W. , Spieß H. W. , Schöllhorn R. 
Published: February 2015

Abstract
NMR wideline and pulse techniques have been used to study orientation and molecular motions of the intercalation compounds of niobium disulfide with monolayers of mono-, di-, and trimethylamine, tetramethylammonium and ammonia. Specific information has been obtained from the 1H and 2D spectra and from spin-lattice relaxation measurements of the selectively deuterated monomethylamines. Models for the arrangement of the various molecules within the layers and for the motions have been derived. One-dimensional rotation of CH3 and NH3 groups, rapid intermolecular exchange of NH, NH2 and NH3 protons, as well as translational and reorientational motions of whole molecules are of importance. Interpretation of spin-lattice relaxation rates at various temperatures and frequencies yields details of some of these motion and numerical values for the activation energies.
On the Order-Disorder Phase Transformation of Anilinium Halides
Authors: Schweiss Bernd Peter , Fuess Hartmut , Fecher Gerhard , Weiss Alarich 
Published: February 2015

Abstract
The order-disorder phase transition which occurs at Tc = 296.9 K in anilinium bromide, C6H5NH3Br, is studied by inelastic neutron time-of-flight measurements. Data are taken from hydrogenated and partially deuterated samples (C6D5NH3Br and C6H5ND3Br) below and above the transition temperature. From the inelastic scattering data the phonon frequency distribution in the range of the intermolecular vibrations is calculated. The assignment of bands is given and changes in the spectra with temperature are discussed. The analysis of the quasielastic line revealed substantial broadening due to rotational diffusion of the -NH3
⊕ group. These jump diffusion processes were observed in the orthorhombic high temperature and - with markedly diminished rate - in the monoclinic phase below Tc. From the correlation times at different temperatures the activation energies are estimated for both phases. Comparison with calculated elastic incoherent structure factors suggests jumps of 60° for hindered rotation.
Elektronenspektren p-donator-substituierter Benzonitrile und Benzoesäureäthylester/ Electronic Spectra of p-Donor Substituted Benionitriles and Ethylbenzoates
Authors: Wermuth Günter 
Published: February 2015

Abstract
The positions of 1La and 1Lb type absorption bands as well as the fluorescence polarization and natural lifetime show that p-donor substituted benzonitriles emit from a 1Lb-state. On the other hand, the nature of the lowest excited state of p-substituted ethylbenzoates depends upon the kind of the donor. In case of a dialkylamino group as donor substituent the emission occurs from the 1La-state, in case of weeker donors, like methoxy, from the 1Lb-state. In the intermediate case of p-aminoethylbenzoate the excited state depends upon the polarity of the solvent.
The 1Lb← 1A transition occurs at higher wave numbers for the donor substituent ethylbenzoates than for the correspondingly substituted benzonitriles, although the ester group represents the stronger acceptor substituent than the nitrile group in spectroscopic respect. This effect is interpreted using perturbation theory according to Petruska.
Relaxation Time Studies of Excited Oxido-Substituted p-Oligophenylenes in Different Solvents
Authors: Kawski A. , Alicka M. 
Published: February 2015

Abstract
Effective volumes, moments of inertia and Debye relaxation times in the excited state were determined for some oxido-substituted p-oligophenylenes by the method of fluorescence depolarization in nonpolar and polar solvents of different viscosities.
Hochaufgelöste vibronische Spektren von Al(acac)3 : Cr3+/Highly Resolved Vibronic Spectra of Al(acac)3: Cr3+
Authors: Schönherr Thomas , Eyring Gerd , Linder Rolf 
Published: February 2015

Abstract
Highly resolved emission spectra of Cr3+ doped Trisacetylacetonatoaluminum(III) have been measured at various temperatures. By comparison with absorption spectra of dilute crystals the three most intense peaks have been assigned to the same molecular zero phonon transition according to three inequivalent Cr3+ sites in the low temperature phase of the host crystal. The usually unobserved ground state splitting has been resolved (1.0 cm-1) in emission spectra at T = 1.9 K. Band assignments are confirmed by ligand Field calculations using complete trigonal perturbation matrices including spin-orbit coupling. From the obtained parameters K = 725 cm-1 and K′ = - 600 cm-1 the trigonal distortion of the chromium complex in the Al-crystal is determined. This indicates that the phase transition of the host crystal leads to rotations of rigid molecules while the molecular geometry remains.
Molecular Structure and Mesomorphic Properties of Thermotropic Liquid Crystals. II. Terminal Substituents
Authors: Osman Maged A. 
Published: February 2015

Abstract
The effect of terminal polar and nonpolar substituents on the thermodynamic stability of the mesophase is discussed. Mesomeric as well as steric effects influence the packing of the molecules and consequently the clearing point. It is necessary to consider the effect of substituents in connection with the nature of the rigid core. The influence of molecular association and conformational equilibria on the stability of the mesophase is described. Isolated electron densities lead to repulsions between neighbouring molecules, thus destabilizing the mesophase and the layered structure if present.
Energy Conserving Non-relativistic Guiding Center Mechanics and the Galilean Principle of Relativity
Authors: Wimmel H. K. 
Published: February 2015

Abstract
Arguments and representative examples are given that suggest that exact energy conservation and Galilei invariance are incompatible in non-relativistic guiding-center mechanics. Provided that this is true in general it also follows that exact energy conservation and Lorentz invariance are incompatible in relativistic guiding-center mechanics. It would furthermore follow that every guiding-center mechanics with exact energy conservation is a non-unique theory owing to the principle of relativity. The paper also presents a Galilei invariant guiding-center mechanics that does not conserve energy.
Molecular Dynamics Studies on the Structure of Binary Metallic Glasses based on Lennard-Jones (12-6) Potentials
Authors: Beyer O. , Hoheisel C. 
Published: February 2015

Abstract
For the metallic glass Ni81B19 the partial pair-distribution functions are determind up to 14Å by a molecular dynamics simulation using effective Lennard-Jones potentials. The obtained pair-distribution functions are in good agreement with the measured ones. As the simulation was carried out at the thermodynamic conditions for a liquid, we conclude that the characteristic features of the structure of the metallic glass are essentially not different from those of the fluid system Ni81B19 at high temperature and pressure. Both the high reduced density of the system and the large differences in the atomic radii of the two species dominantly determine the form of the partial structure factors of the glass. These Findings have been confirmed by our molecular dynamics simulation of a further metallic glass, the Cu57Zr43 system.
Fused Salt Concentration Cells with Transference. Transport Numbers of Molten (Li, Ag)Cl and Molten Alkali Jodide and Silver Jodide Mixtures
Authors: Richter J. , Kirschbaum E. , Valenta H. 
Published: February 2015

Abstract
The transport numbers of the molten systems (Li.Ag)Cl, (Na.Ag)I, (K,Ag)I, and (Rb,Ag)I have been determined by e.m.f. measurements on concentration cells with transference. With the exception of (Na,Ag)I, for these systems the existence of inversion points (the mobility ratio reverses at a certain mixing ratio) is proven within experimental accuracy. For (Na,Ag)I an inversion point might exist at the high Agl concentration side.
The Reaction of Hydrogen Atoms with Silyl Radicals; the Decomposition Pathways of Chemically Activated Silanes
Authors: Wörsdorfer K. , Reimann B. , Potzinger P. 
Published: February 2015

Abstract
The reactions of hydrogen atoms with silane and the methylated silanes - with the exception of tetramethylsilane -have been investigated in a fast flow reactor. Under our experimental conditions hydrogen abstraction from the Si-H bond is followed by combination of hydrogen atoms with the corresponding silyl radicals. The molecules formed in this way are activated by about 375 kJ/mol of vibrational energy. Two decomposition channels have been unequivocally identified, namely the elimination of molecular hydrogen and of methane, both with concomittant formation of the respective silylenes. In a subsequent step, silylene inserts into the substrate under formation of disilanes. With increasing degree of methylation. stabilization of the activated molecule competes with decomposition and dominates the kinetics in the case of trimethylsilane. With methyl -and dimethyl-silane, methyl radicals are observed as an additional reaction product. On the basis of RRKM calculations it is unlikely that they originate from a direct decomposition of the activated molecules.
Absolute values for the room temperature rate constants of the abstraction reactions are given; for H+CH3SiH3, Arrhenius parameters have been determined.