bluuebunny/crossref_metadata_2025_split huggingface dataset:
Understanding palladium complexes structures and reactivities: beyond classical point of view
Authors: Derat Etienne , Maestri Giovanni 
Published: January 2013

AbstractPalladium catalyzed cross‐coupling reactions are one of the most widely used class of transformation as shown by the Nobel prize awarded in 2010 to Heck, Negishi, and Suzuki. Computational chemistry has a long‐standing partnership with organometallics catalysis, especially with palladium. But even in a largely explored field, novelties can emerge from interplay between experiments and theory. Recent advances grounded on computational chemistry have shown that cooperative effect can explain reactivities; that despite the large number of well‐known Pd(0)/Pd(II) catalytic cycle, Pd(IV) is also a realistic intermediate in some cases; that noncovalent interactions can regulate selectivities. So, despite its wide use and recognition, palladium complexes are still full of surprises! WIREs Comput Mol Sci 2013, 3:529–541. doi: 10.1002/wcms.1137This article is categorized under:

Electronic Structure Theory > Ab Initio Electronic Structure Methods
Antioxidant Activity of Sesamin in Canola Oil
Authors: Si Wenhui , Xie Phil Fei , Ma Ka Ying , Liang Yintong , Wang Xiao Bo , Chung Hau Yin , Chen Zhen‐Yu 
Published: January 2013

AbstractThe present study presents the antioxidant activity of sesamin in canola oil compared with that of butylated hydroxytoluene (BHT) by monitoring the oxygen consumption and the decrease in linoleic acid and α‐linolenic acid. The oxidation of canola oil was conducted at 35, 60, 90, 120 and 180 °C with addition of 50–400 ppm sesamin. Results from the oxygen consumption test showed that sesamin dose‐dependently inhibited the oxidation of canola oil at concentrations of 50–200 ppm at temperatures of 60–180 °C, however, sesamin lost its antioxidant activity at a low temperature of 35 °C. The fatty acid analysis also demonstrated that sesamin at 50, 100 and 200 ppm dose‐dependently prevented the oxidation of linoleic acid and α‐linolenic acid in canola oil. Both the oxygen consumption and the fatty acid analysis demonstrated sesamin was less effective than BHT as an antioxidant at temperatures of 60–180 °C. It was therefore concluded that sesamin could prevent the lipid oxidation of frying fats and oil, however, its antioxidant activity was not as potent as that of BHT.
The role of stimulation parameters on the conditioned pain modulation response
Authors: Nahman-Averbuch Hadas , Yarnitsky David , Granovsky Yelena , Gerber Ezra , Dagul Pnina , Granot Michal 
Published: January 2013

Abstract

Background and purpose
Conditioned pain modulation (CPM) is a testing paradigm representing features of diffuse noxious inhibitory control. There is large diversity in the paradigms applied to induce CPM, and the consistency in CPM responses assessed by different paradigms is largely unknown. We aimed to characterize and explore the associations between the CPM responses assessed by different paradigms in the same cohort.

Methods
Thirty-three healthy middle-aged subjects underwent six CPM paradigms. The ‘test-stimuli’, consisted of thermal and mechanical modalities, using pain thresholds, suprathreshold pain and temporal summation types of measurements. The ‘conditioning-stimulus’ consisted of a contact heat stimulus applied to the thener of the left hand for 60s at an intensity of 46.5°C.

Results
Large variability was observed among the responses to the different CPM paradigms. Surprisingly, no correlations were found between the various CPM responses.

Conclusions
The variability in the CPM responses may suggest that the capacity of pain modulation is a multifaceted trait, whose expression varies with the application of different CPM paradigms.

Implications
Considering that CPM responses may represent different processes when assessed by different paradigms, we encourage the use of more than one CPM paradigm.
A salmon peptide diet alleviates experimental colitis as compared with fish oil
Authors: Grimstad Tore , Bjørndal Bodil , Cacabelos Daniel , Aasprong Ole G. , Omdal Roald , Svardal Asbjørn , Bohov Pavol , Pamplona Reinald , Portero-Otin Manuel , Berge Rolf K. , Hausken Trygve 
Published: January 2013

AbstractFish oil (FO) has been shown to have anti-inflammatory properties in animal models of inflammatory bowel disease, but how fish peptides (FP) influence intestinal inflammation has been less studied. Male Wistar rats, divided into five groups, were included in a 4-week dietary intervention study. Of the groups, four were exposed in the fourth week to 5 % dextran sulfate sodium (DSS) to induce colitis, while one group was unexposed. The diets were: (1) control, (2) control + DSS, (3) FO (5 %) + DSS, (4) FP (3·5 %) + DSS, (5) FO + FP + DSS. Following DSS intake, weight and disease activity index (DAI) were assessed, and histological combined score (HCS), selected colonic PG, cytokines, oxidative damage markers and mRNA levels were measured. FP reduced HCS, tended to lower DAI (P = 0·07) and reduced keratinocyte chemoattractant/growth-regulated oncogene levels, as compared with the FO diet. FP also reduced mRNA levels of Il-6 and Cxcl1, although not significantly. FO intake increased the DAI as compared with DSS alone. PGE3 levels increased after the FO diet, and even more following FO + FP intake. The FP diet seems to have a protective effect in DSS-induced colitis as compared with FO. A number of beneficial, but non-significant, changes also occurred after FP v. DSS. A combined FO + FP diet may influence PG synthesis, as PGE3 levels were higher after the combined diet than after FO alone.
The Martens Clause and the Laws of Armed Conflict
Authors: Ticehurst Rupert 
Published: January 2013

The Martens Clause has formed a part of the laws of armed conflict since its first appearance in the preamble to the 1899 Hague Convention (II) with respect to the laws and customs of war on land:“Until a more complete code of the laws of war is issued, the High Contracting Parties think it right to declare that in cases not included in the Regulations adopted by them, populations and belligerents remain under the protection and empire of the principles of international law, as they result from the usages established between civilized nations, from the laws of humanity and the requirements of the public conscience.”
XXIII.—On Problems connected with Item Selection and Test Construction
Authors: Lawley D. N. 
Published: January 2013

Summary9. A formula is adopted which gives the probability of an individual of given ability passing a test item in terms of two quantities constant for that item. A method of estimating these two constants is given. Making certain assumptions concerning the items composing a test, formula? are then derived giving the expected value and the standard error of the test score of any person. It is shown that there is a certain reciprocity between persons and items, and corresponding formula? are given for the item scores. Finally, the results are applied to actual data obtained on a Moray House intelligence test, an estimate being made of the reliability of the test.In conclusion I should like to thank Professor Godfrey H. Thomson for his help and valuable criticism in connection with this paper. I should also like to take this opportunity of thanking the Carnegie Trust for the Universities of Scotland for grants to cover the cost of the setting and printing of mathematical formula? in two papers previously published in the Society's Proceedings.
Older women's reduced contact with food in the Changes Around Food Experience (CAFE) study: choices, adaptations and dynamism
Authors: LANE KATHLEEN , POLAND FIONA , FLEMING SHEILA , LAMBERT NIGEL , MACDONALD HILARY , POTTER JOHN , RAATS MONIQUE , SKIDMORE PAULA , VINCE CAROL , WELLINGS AMANDER , HOOPER LEE 
Published: January 2013

ABSTRACTMany older women reduce the amount of cooking and food preparation they do in later life. While cooking may be seen as traditionally associated with women's family roles, little is known about the impact of such reduced engagement with food on their lives. This paper presents the findings from a one-year qualitative study (Changes Around Food Experience, CAFE) of the impact of reduced contact with preparing and cooking meals from scratch for 40 women, aged 65–95 years, living in Norfolk, United Kingdom. Data were collected through semi-structured interviews, focus groups and observations. Women's reasons for reducing food-related activities included changes in health, loss of a partner or a caring role, and new patterns of socialising. Disengagement from cooking and shopping was not found to entail predominantly negative feelings, passive acceptance or searching for forms of support to re-enable more cooking from scratch. Accounts evidenced the dynamic adaptability of older women in actively managing changed relationships with food. In exploring new meal options, older women were not simply disengaging from their environments. CAFE findings linked women's engagement with their environments to how they were using formal services and, even more, to the value they placed on social engagement and being out and about. Through the connections they fostered with friends, family and community, older women actively enabled their continued involvement in their social, public and family spheres. Reduced contact with preparing and cooking meals from scratch, therefore, did not induce or imply passivity or debility in the CAFE cohort. By contrast, it involved their exploring new means of retaining what was important to them about food in the context of their lived situation and social connections with friends, family, the community and public spheres.
La influencia del ferrocarril en el desarrollo urbano español (1860-1910)
Authors: Barquín Rafael , Pérez Pedro , Sanz Basilio 
Published: January 2013

AbstractThe aim of this paper is to measure the influence of the railroad in the urbanization of Spain between 1860 and 1910. Our sources are from quantitative information –censuses of population– and qualitative one –coastal condition, existence of mining industry or industry, administrative capital and date of the railway connection–. We have estimated a first model of data panel in differences. Based on this model we have employed different estimation techniques in order to address omitted variables and/or endogeneity of the train variable. Results from all estimations give us clear evidence of the positive influence of the railroad on the urban growth. In addition a quasi-experiment design reinforces this conclusion. In short, although moderate, our paper shows strong evidence of the influence of the railroad on Spanish urbanization. This conclusion is coherent with other research.
The U.S. Church, the Secular World and the Temptation to “Integrism”
Authors: Lakeland Paul 
Published: January 2013

ABSTRACTRecent activity among the American Catholic bishops in the social and political arena shows in some cases at least a tendency towards the “heresy” of integrism as defined by Karl Rahner, namely, the inclination to see the ethical teaching of the Church as a blueprint or template for secular society. This article surveys some examples of this tendency. It argues for a vision of the secular world as independent and grace-filled. The constructive proposal towards which this article moves, which is an effort to place the Church's ethical outlook on the secular world in the space between integrism and esotericism, is worked out in dialogue with Rahner, Archbishop Charles Chaput, Archbishop Rowan Williams and Professor James Davison Hunter.
Christianity or Nihilism? The Apocalyptic Discourses of Johann Baptist Metz and Friedrich Nietzsche
Authors: Eggemeier Matthew 
Published: January 2013

ABSTRACTThis paper explores the apocalyptic discourses of Johann Baptist Metz and Friedrich Nietzsche, examining in particular Metz's juxtaposition of Nietzsche's approach to time as eternal recurrence with biblical apocalyptic's approach to time with an end. While framing his criticism of Nietzsche in terms of these differing approaches to time, Metz's opposition focuses on Nietzsche's affirmation of even the most brutal experiences of suffering in the world as mere moments in the innocence of becoming. In contrast to attempts in Western thought to either justify (Leibniz, Hegel) or affirm (Nietzsche) suffering as a necessary byproduct of the creation of the best possible world (Leibniz), historical progress (Hegel), or the innocence of becoming (Nietzsche), Metz retrieves the biblical apocalyptic spirituality of protest, resistance, and political compassion as the authentic response to innocent suffering.
Qualitative X-Ray Phase Analysis of Lignite Gasification Ash. Illustration of a Strategy for Analysis of Very Complex Solids
Authors: McCarthy Gregory J. 
Published: January 2013

AbstractA strategy for qualitative X-ray phase analysis of complex multiphase solids is illustrated through the analysis of eight fixed-bed gasification ashes. Coal from the same lignite formation was gasified in three different reactors. Despite the differences in gasifiers and their operating conditions, all of the ash specimens had the same basic crystalline phase assemblage: silicates and aluminosilicates (merwinite, dicalcium silicates, melilite, nepheline, carnegieite and a sodalite structure phase), oxides (ferrite spinels, hematite and periclase), calcite and residual lignite minerals (quartz, plagioclase). The identification strategy relied on a bulk chemical analysis of each ash and used manual methods with the JCPDS-ICDD search manuals for the Powder Diffraction File. Grain picking, size separations, magnetic enrichment, separation by hardness, dissolution of water soluble phases, and further crystallization of the ash through heat treatment all figured in the identification strategy. Identification of more than a dozen minor and trace phases resulted from these additional methods. Several trials with an automated search/match system demonstrated the difficulties of analyses of such complex phase assemblages. The need for SEM characterization of the ashes to accompany the XRD analyses is discussed.
X-Ray Diffraction Analysis of NPK 12-19-19 Fertilizers
Authors: Knob B. , Waňková J. , Moudrý F. , Kuba M. 
Published: January 2013

AbstractA quantitative X-ray diffraction method for the phase analysis of fertilizers of the NPK 12-19-19 type has been worked out together with a complex system of computer software. A bank of synthetic standards was employed in the solution of the problem. To reflect the real structure of the phases determined in fertilizers as against the structure of synthetic standards, intensity coefficients based on chemical analyses were assigned to individual phases in the bank of standards.
New Copper (II) — Rare Earth (III) Compounds I. Ternary Systems CuO-M2O3-TO2
Authors: Lambert U. , Eysel W. 
Published: January 2013

AbstractTernary systems CuO-M2O3-TO2 with T = Si, Ge and M3+ = Al, Ga, Fe, Cr, Bi and Y were investigated at 1000°C. Ternary compounds were found only for M3+ = Y. CuY2Ge2O8 is monoclinic with a = 9.477 Å, b = 15.005 Å, c = 8.030 Å and β = 147.50°; CuY2 Si4 O12 is monoclinic with a = 7.052 Å, b = 14.283 Å, c = 4.738 Å and β = 103.32°; CuY2Ge4O12 is triclinic with a = 7.185 Å, b = 7.949 Å, c = 4.910 Å, α = 86.83°, β = 102.70° and γ = 113.84°. The last two structures are closely related. The binary double oxide series Cu2Ln2O5 was reinvestigated.
JCPDS — International Centre for Diffraction Data Sample Preparation Methods in X-Ray Powder Diffraction
Authors: Jenkins R. , Fawcett T. G. , Smith D. K. , Visser J. W. , Morris M. C. , Frevel L. K. 
Published: January 2013

The aim of any diffraction experiment is to obtain reproducible data of high accuracy and precision so that the data can be correctly interpreted and analyzed. Various methods of sample preparation have been devised so that reproducibility, precision and accuracy can be obtained. The success of a diffraction experiment will often depend on the correct choice of preparation method for the sample being analyzed and for the instrument being used in the analysis.A diffraction pattern contains three types of useful information: the positions of the diffraction maxima, the peak intensities, and the intensity distribution as a function of diffraction angle. This information can be used to identify and quantify the contents of the sample, as well as to calculate the material's crystallite size and distribution, crystallinity, and stress and strain. The ideal preparation for a given experiment depends largely on information desired.
Powder Diffraction Data of Neodymium Hydroxynitrate Nd(OH)2(NO3).H2O
Authors: Louër D. , Deneuve F. , Herviou C. , Gourlaouen C. 
Published: January 2013

AbstractThe neodymium hydroxynitrate, Nd(OH)2(NO3).H2O, (PDF #37-1841) has been investigated by means of X-ray powder diffraction data. The unit cell dimensions were determined from diffractometer methods, using strictly monochromatized CuKα1 radiation, and evaluated by indexing programs. The monoclinic cell found was a = 19.381(4)Å, b = 3.884(1)Å, c = 6.291(1)Å, β = 96.43(2)°.
A Modified Gandolfi Camera with Improved Adjustment Facilities
Authors: Sussieck-Fornefeld C. , Schmetzer K. 
Published: January 2013

AbstractDescribed is an improved Gandolfi camera which overcomes the disadvantages of the adjustment procedure of the conventional instrument. The basic principle of the new construction is the introduction into a camera of a complete goniometer head as sample holder with two 45° rotation axes. Particular advantages of the modified Gandolfi camera are a simple and time saving centering technique as well as convenient combination possibilities of powder and single crystal investigations.
Données Cristallographiques Sur Le Trioxalato-Chromate(III) D'Ammonium Trihydrate: (NH4)3 (Cr(C2O4)3)· 3H2O
Authors: Merrachi E. H. , Mentzen B. F. , Chassagneux F. 
Published: January 2013

AbstractThe trihydrated ammonium trioxalato-chromate(III) (NH4)3 (Cr(C2O4)3)·3H2O crystallizes in the triclinic system with:.
Computer Program for Deconvoluting Powder Diffraction Spectra
Authors: Wiedemann K. E. , Unnam J. , Clark R. K. 
Published: January 2013

AbstractA program is presented that removes broadening from X-ray diffraction spectra. An instrumental spectrum can be used to describe empirically the broadening to be removed, or a Gaussian, Cauchy, or Pearson-VII distribution can be used to analytically describe it. In either case, singlet or doublet forms can be generated. The program returns the deconvoluted spectrum, the reconstructed spectrum, and a sum-of-squares difference between the original and reconstructed spectra. Deconvolution is accomplished using a combination of least-squares, background, and smoothing criteria that minimizes the effect of random counting errors.
The “Hook Effect” of X-Ray Diffraction Peak Broadening of Multilayer Thin Films
Authors: Dengfa Liu , Yuming Wang 
Published: January 2013

AbstractThe “hook effect” observed in the Warren-Averbach analysis of X-ray diffraction peaks from multiple layer thin films of copper has been investigated theoretically and experimentally. The strengths of the “hook effect” for films of different layer thicknesses were analyzed. The results showed definite correlation between the strengths of the “hook effect” and the grain size distributions in 1, 4, and 19-layer copper films.
The Influence of Emulsifiers on the Crystal Properties of Tristearin and Trilaurin
Authors: Schlichter J. , Mayer I. , Sarig S. , Garti N. 
Published: January 2013

AbstractThe effect of solid emulsifiers, added at the level of 10%, on the lattice parameters of tristearin and trilaurin, has been studied by powder X-ray diffraction method. The presence of sorbitan monostearate and glycerol-l-stearate affects slightly the lattice constant a in tristearin; on the other hand, although sorbitan monostearate causes an increase in a of trilaurin, glycerol-l-stearate does not. The presence of sorbitan monolaurate and glycerol-l-laurate affect a of trilaurin similarly to the long chain emulsifiers.A correlation between the effect on a and the increase in melting point has been found.The presence of the emulsifier does not alter drastically the lattice dimensions of the fat. The slight dissimilarity in crystal structure between tristearin and trilaurin is confirmed by the diverse effects of the emulsifiers on the internal structure of the fat.
Données Cristallographiques sur le Trioxalato-Ferrate (III) d'Ammonium Trihydraté: (NH4)3(Fe(C2O4)3)·3H2O
Authors: Merrachi Par El Houssine , Chassagneux Fernand , Mentzen Bernard F. 
Published: January 2013

AbstractThe trihydrated ammonium trioxalato-ferrate (III) (NH4)3(Fe(C2O4)3)·3H2O cristallizes in the monoclinic system with:The space group is P21/c[14].
Synthesis and Unit Cell Parameter Refinement of 25 Tungsten Bronze Ferroelectrics
Authors: Zellmer Lauren A. , Smith Deane K. , Nelson Diane , Scheetz Barry E. 
Published: January 2013

AbstractSynthesis and unit cell parameter refinement of 25 ferroelectric compounds with the tungsten bronze structure are reported. A general chemical formula for these compounds is (A1, A2, C) B10 O30, where specifically A1 and A2 = K, Na, Ba, Sr, Pb, La, Eu, Sm, Y, Bi; C = Li; and B = Nb, Ta, Ti, W. All compounds were prepared by solid state sintering at temperatures ranging from 1100°C to 1380°C. Refined cell parameters (tetragonal with space group P4bm[100]), I/Icor values, calculated densities and Z values are included for the 25 compounds.
Fruits of Serendipity in Research of Titanium Compounds: from “Sodium Tianide” to Titanium Nitride Whiskers
Authors: Bamberger C. E. 
Published: January 2013

AbstractThe usefulness of complementing the results of X-ray diffraction (XRD) with an independent technique such as Raman spectroscopy (RS) was demonstrated by the successful identification of the products (TiN and Na-titanates) from the reaction of TiO2 with NaCN. The study of other reactions of NaCN with several Ti-compounds to produce TiN powder led to the development of new syntheses reactions for known [TiP2O7, NaTi2(PO4)3 and NaxTiO2] and for new [(TiO)2P2O7, Na(TiO)PO4 and Na4(TiO)(PO4)2] compounds. The reaction of NaxTiO2 with NaCN produced TiN in the form of whiskers.
X-Ray Powder Diffraction Data for Sodium Octyl Sulfate, Sodium Decyl Sulfate and Sodium Dodecyl Sulfate
Authors: Bittencourt D.R. Santos 
Published: January 2013

AbstractIndexed X-ray diffraction powder data for three homologous amphiphiles, sodium octyl sulfate (SOS), CH3[CH2]7 OSO3Na, sodium decyl sulfate, CH3[CH2]9OSO3Na (SDS), and sodium dodecyl sulfate CH3[CH2]11OSO3Na (SLS), are reported. Probable space groups for the three compounds are monoclinic P2[3], Pm[6], or P2/m[10]. Refined cell parameters were determined from powder data obtained with a Guinier Camera. Powder data are compared to existing patterns, PDF 4-10 (SOS) and 4-6 (SLS).
Microabsorption Correction of X-Ray Intensities Diffracted by Multiphase Powder Specimens
Authors: Hermann H. , Ermrich M. 
Published: January 2013

AbstractThe absorption of X-rays in a heterogeneous material depends on the linear absorption coefficients and volume fractions of the components, and on die geometrical peculiarities of their distribution. The latter is called the microabsorption effect, it can be separated into a bulk and a surface contribution. Within the framework of a well-defined stochastic structure model, the bulk contribution to the microabsorption is calculated for arbitrary random multiphase systems in terms of dependence on volume fractions and mean chord lengths of particles. Expressions are derived which are suitable for eliminating the experimental errors of scattering intensities caused by the bulk contribution of microabsorption.If only one wavelengtii of radiation is used, the mean chord lengths of the phases of the sample must be determined by other experimental techniques. A method is proposed to overcome this difficulty by using two or more wavelengths of radiation; this correction procedure works without the knowledge of the particle sizes of the phases.