bluuebunny/crossref_metadata_2025_split huggingface dataset:
Charge Density Distribution, Electrostatic Properties, and Impact Sensitivity of the High Energetic Molecule TNB: A Theoretical Charge Density Study
Authors: Stephen Arputharaj David , Kumaradhas Poomani , Pawar Rajesh B. 
Published: March 2011

AbstractA quantum chemical calculation and a charge density analysis have been performed on the energetic molecule trinitrobenzene (TNB) to characterize its bond strength and to relate the bond topological parameters with the impact sensitivity. The optimized geometry of the molecule was calculated by the density functional method B3P86 with the basis set 6‐311G**. The bond topological analysis predicts a significantly low bond electron density (∼1770 e nm−3) as well as Laplacian of electron density (−1.67×106 e nm−5) for CN bonds. This low value of the Laplacian indicates, the charges of these bonds are highly depleted, which confirms that these are the weakest bonds in the molecule. The N=O bonds bear a high negative value of Laplacian, reflecting that the bond charges are highly concentrated. The isosurface of the molecular, electrostatic potential (ESP) shows large electronegative regions at the vicinity of NO2groups. Further analysis of ESP in the bonding region allows predicting the impact sensitivity. A sound relationship has been found between the ESP at the mid point of the bonds and its bond charge depletion. The positive ESP at the mid points of highly charge depleted CNO2bonds reveals that these bonds are the sensitive bonds in the molecule.
First‐principles study of magnetic properties in Ag‐doped SnO2
Authors: Xiao Wen‐Zhi , Wang Ling‐Ling , Xu Liang , Li Xiao‐Fei , Deng Hui‐Qiu 
Published: March 2011

AbstractThe electronic structures and magnetic properties of Ag‐doped SnO2 have been investigated using first‐principles spin‐polarized calculations based on density functional theory. Our results demonstrate that Ag doping introduces spin polarization in SnO2 and gives rise to a local magnetic moment of 1.0 µB per substitutional silver ion. The hole‐mediated ferromagnetic (FM) coupling between two Ag ions in this material is possibly ascribed to a p–d hopping interaction between O and Ag ions. The oxygen vacancy (VO) plays an important role in determining the magnetic properties of the Ag‐doped SnO2 system. It is found that the VO does not induce magnetism in bulk SnO2. The VO enhances stability of the spin‐polarized state for the case of the single‐Ag‐doped system, and imposes an intricate effect on a pair of Ag‐doped configurations. For example, the FM coupling between two Ag ions is possibly reinforced if VO is sufficiently far away from them. The result indicates that Ag‐doped SnO2 is a promising candidate for applications in future spintronic devices.
Elastic properties of novel rhenium nitrides from first principles
Authors: Hao Xianfeng , Xu Yuanhui , Li Zhiping , Wang Lei , Gao Faming , Xiao Debao 
Published: March 2011

AbstractFirst‐principles calculations are preformed to investigate the structural, elastic, and electronic properties of Re2N and Re3N. Based on the calculated bulk modulus and shear modulus of polycrystalline aggregates, Re2N and Re3N can be regarded as potential candidates of ultraincompressible and hard materials. The calculated anisotropic factors showed that Re2N and Re3N possess high elastic anisotropic. The structural analysis and electron‐density analysis reveal the covalent bonding between the rhenium atoms and the nitrogen atoms as the driving force of the high bulk/shear modulus; meanwhile, the anisotropy can be understood in terms of atomic arrangements along the different axis.
Nano/micro‐sized calcium phosphate coating on carbon/carbon composites by ultrasonic assisted electrochemical deposition
Authors: Zhao Xueni , Li Hejun , Chen Mengdi , Li Kezhi , Lu Jinhua , Zhang Leilei , Cao Sheng 
Published: March 2011

AbstractNano/micro‐sized calcium phosphate (CaP) coating was prepared on carbon/carbon (C/C) composites by ultrasonic assisted electrochemical deposition. The coating obtained at different deposition voltages contained a mixture of hydroxyapatite (HA) and brushite (DCPD). The homogenous coating prepared at 2.4 V consisted of nano‐sized and needle‐like HA embedded in micro‐sized and plate‐like DCPD. An interlocking structure was formed along the depth direction of the coating. The internal stress may be released effectively through the interlocking structure of the coating. And the plate‐like crystals of the coating were inset in the grooves on the surface of C/C composites. This led to a better adhesive strength of the coating. Meanwhile, the formed interlocking structure could help enhance cohesive strength of the coating. It was found that the growth of CaP crystals in the coating under the voltage of 2.4 V consisted of the plate‐like crystals deposited initially. Then the plate‐needle‐like crystals of submicron size formed among the plate‐like crystals and developed needle‐like ones. The CaP‐coated C/C composites might improve the biological properties of coating for its unique morphology, structures and strong adhesion to the C/C substrate. Copyright © 2011 John Wiley & Sons, Ltd.
Assessing neural activity related to decision‐making through flexible odds ratio curves and their derivatives
Authors: Roca‐Pardiñas Javier , Cadarso‐Suárez Carmen , Pardo‐Vazquez Jose L. , Leboran Victor , Molenberghs Geert , Faes Christel , Acuña Carlos 
Published: March 2011

AbstractIt is well established that neural activity is stochastically modulated over time. Therefore, direct comparisons across experimental conditions and determination of change points or maximum firing rates are not straightforward. This study sought to compare temporal firing probability curves that may vary across groups defined by different experimental conditions. Odds‐ratio (OR) curves were used as a measure of comparison, and the main goal was to provide a global test to detect significant differences of such curves through the study of their derivatives. An algorithm is proposed that enables ORs based on generalized additive models, including factor‐by‐curve‐type interactions to be flexibly estimated. Bootstrap methods were used to draw inferences from the derivatives curves, and binning techniques were applied to speed up computation in the estimation and testing processes. A simulation study was conducted to assess the validity of these bootstrap‐based tests. This methodology was applied to study premotor ventral cortex neural activity associated with decision‐making. The proposed statistical procedures proved very useful in revealing the neural activity correlates of decision‐making in a visual discrimination task. Copyright © 2011 John Wiley & Sons, Ltd.
Recent Developments in Iron‐Making Technologies in Japan
Authors: Miwa Takashi , Kurihara Kiichiro 
Published: March 2011

AbstractThe environment surrounding the iron and steel industry has changed greatly. This paper describes the technology adopted by the Japanese iron and steel industry to cope with changes in global demand, changes in the availability of coal and iron ore resources, correspondence to the extension of plant life, and energy conservation. In addition, efforts to reduce the amount of exhausted CO2 due to environmental concerns are discussed.
The metal alloy of the boy of Xanten
Authors: Denker A. , Kertesz Z. , Peltz U. 
Published: March 2011

AbstractThe metal alloy of a life‐size Roman statue was determined using high‐energy Proton Induced X‐ray Emission (PIXE). In addition to the non‐destructive PIXE measurements, it was also possible to take samples from inside the statue, which were analysed using atomic absorption spectroscopy (AAS). The results of the high‐energy PIXE measurements are presented and compared to the AAS results. The reasons for differences and the difficulties obtaining accurate compositions of antique objects are discussed. Copyright © 2011 John Wiley & Sons, Ltd.
The effect of red pigment on the amyloidization of yeast proteins
Authors: Nevzglyadova Olga V. , Kuznetsova Irina M. , Mikhailova Ekaterina V. , Artamonova Tatyana O. , Artemov Alexey V. , Mittenberg Alexey G. , Kostyleva Elena I. , Turoverov Konstantin K. , Khodorkovskii Mikhail A. , Soidla Tonu R. 
Published: March 2011

AbstractThe intensity of amyloid‐bound thioflavine T fluorescence was studied in crude lysates of yeast strains carrying mutations in the ADE1 or ADE2 genes and accumulating the red pigment (a result of polymerization of aminoimidazoleribotide), and in white isogenic strains–either adenine prototrophs or carrying mutations at the first stages of purine biosynthesis. We found that the red pigment leads to a drop of amyloid content. This result, along with the data on separation of protein polymers of white and red strains in PAGE, suggests that the red pigment inhibits amyloid fibril formation. The differences in transmission of the thioflavine T fluorescence pattern by cytoduction and in blot‐hybridization of pellet proteins of red and white [PSI+] strains with Sup35p antibodies confirmed this conclusion. Purified red pigment treatment also led to a decrease of fluorescence intensity of thioflavine T bound to insulin fibrils and to yeast pellet protein aggregates from [PSI+] strains. This suggests red pigment interaction with amyloid fibrils. Comparison of pellet proteins from red and white isogenic strains separated by 2D‐electrophoresis followed by MALDI analysis has allowed us to identify 48 pigment‐dependent proteins. These proteins mostly belong to functional classes of chaperones and proteins involved in glucose metabolism, closely corresponding to prion‐dependent proteins that we characterized previously. Also present were some proteins involved in stress response and proteolysis. We suppose that the red pigment acts by blocking certain sites on amyloid fibrils that, in some cases, can lead in vivo to interfere with their contacts with chaperones and the generation of prion seeds. Copyright © 2011 John Wiley & Sons, Ltd.
First Isolated “Hypoelectronic” [In6]6– Cluster in Insulating Cs22In6(SiO4)4
Authors: Saltykov Vyacheslav , Nuss Jürgen , Wedig Ulrich , Prasad Dasari L. V. K. , Jansen Martin 
Published: March 2011

AbstractCs22In6(SiO4)4 was synthesized by the reaction of appropriate starting materials at 673 K, followed by slow cooling to room temperature, in arc‐welded tantalum ampoules. According to single‐crystal X‐ray analysis, the compound crystallizes in a new structure type (P21/n(no. 14), a = 14.3533(4), b = 16.1712(4), c = 25.0135(7) Å, β = 94.368(1), Z = 4), consisting of [In6]6– clusters with the shape of a distorted octahedron or more appropriately described as a condensate of three face sharing tetrahedra. The cluster is the first example of a “hypoelectronic” isolated [In6]6– indium cluster. The oxosilicate indide can be regarded as a “double salt“, Cs6In6 on one hand and the oxosilicate Cs4SiO4 ( × 4) on the other, which form the quaternary structure by inhomogeneous intergrowth of partial structures. The electronic structure of Cs22In6(SiO4)4 was examined by DFT calculations and compared to the one of Rb2In3, which exhibits linked In6 polyhedra. According to the DOS the title compound is a semiconductor with a band gap of 0.5 eV, which is in agreement with its observed insulating character. [In6]6– is an “isolated” cluster bearing inert electron pairs at each vertex. In contrast, [In6]4– in Rb2In3 only exhibits inert pairs at the apical atoms. The four basal atoms are linked to neighboring clusters by covalent bonds forming a 2D network. These bonding scenarios are supported by the analysis of the projected density of states, the electron localization function and the partitioning of the electron density according to Bader.
Synthese und Charakterisierung von β‐Chrom(II)‐orthophosphat
Authors: Glaum Robert , Hammer Eva , Hermes Wilfried , Pöttgen Rainer 
Published: March 2011

Abstractβ‐Cr3(PO4)2 was obtained by reducing CrPO4 with elemental chromium. The new modification is stable between 1250 °C and its melting point at 1350 °C. Light‐blue single crystal were grown by isothermal heating (T = 1300 °C, sealed double‐wall silica tubes, CrI2 as mineralizer). The crystal structure is closely related to the Mg3(PO4)2 (Farringtonite) structure type (P21/n, Z = 2, a = 4.9641(5), b = 9.492(1), c = 6.4849(5) Å, β = 91.412(8)°; 2868 independent reflections, 62 variables, seven atoms in the asymmetric unit, R1 = 0.028, wR2 = 0.061). The structure consists of elongated octahedra [CrIIO6] (2.054(1) ≤ d(Cr–O) ≤ 2.743(4) Å). Electronic absorption spectra measured in the NIR/vis range for α‐ and β‐Cr3(PO4)2, α‐Cr2P2O7, and SrCrP2O7 allow an estimation of 10Dq = 9000 cm–1 for the [CrIIO6] chromophore. The observed transition energies for the low‐symmetry chromophores match remarkably well with calculations within the framework of the angular overlap model. Comparison of the magnetic behavior of α‐ and β‐Cr3(PO4)2 (μexp = 4.90 μB) reveals significant differences.
Bidirectional Conversion Between 3‐Monochloro‐1,2‐propanediol and Glycidol in Course of the Procedure of DGF Standard Methods
Authors: Kaze Naoki , Sato Hirofumi , Yamamoto Hiroshi , Watanabe Yomi 
Published: March 2011

AbstractNMR observation revealed that bidirectional conversion occurred between 3‐monochloropropane‐1,2‐diol (3‐MCPD) and glycidol in the course of the analytical procedure of DFG standard method C‐III 18 (09), option A; 3‐MCPD was partly converted to glycidol at the transesterification step, and glycidol was converted partly to 3‐MCPD at the derivatization step conducted at 80 °C under acidic condition in the presence of NaCl. Based on the proton numbers observed by 1H NMR, the degrees of the conversion were estimated to be 37 and >70%, respectively. In addition, epoxide ring‐opening of glycidol and its esters was found to be ca. 90% by the acid treatment described in the method, option B. Thus, it was concluded that the standard method, option A, did not correctly give the combined amount of 3‐MCPD esters and glycidyl esters in oils containing glycidyl esters, and the difference of the values obtained by options A and B did not correspond to the amount of glycidyl esters, either. In addition, derivatives of 3‐MCPD with phenylboronic acid were not observed by NMR at the derivatization step, although they were detected by GC‐MS in the organic phase at the following extraction step.
The effects of intramuscular tenotomy on the lengthening characteristics of tibialis posterior: High versus low intramuscular tenotomy
Authors: Altuntas Altay O. , Dagge Benjamin , Chin Terence Y. P. , Palamara Joseph E. A. , Eizenberg Norman , Wolfe Rory , Graham H. Kerr 
Published: March 2011

Background Lengthening of soft-tissue contractures is frequently required in children with a wide variety of congenital and acquired deformities. However, little is known about the biomechanics of surgical procedures which are commonly used in contracture surgery, or if variations in technique may have a bearing on surgical outcomes. We investigated the hypothesis that the site of intramuscular tenotomy (IMT) within the muscle–tendon-unit (MTU) of the tibialis posterior (TP) would affect the lengthening characteristics. Methods We performed a randomized trial on paired cadaver tibialis posterior muscle–tendon-units (TP-MTUs). By random allocation, one of each pair of formalin-preserved TP-MTUs received a high IMT, and the other a low IMT. These were individually tensile-tested with an Instron® machine under controlled conditions. A graph of load (Newtons) versus displacement (millimetres) was generated for each pair of tests. The differences in lengthening and load at failure for each pair of TP-MTUs were noted and compared using paired t tests. Results We found 48% greater lengthening for low IMT compared to high IMT for a given load ( P = 0.004, two tailed t test). Load at failure was also significantly lower for the low IMT. These findings confirm our hypothesis that the site of the tenotomy affects the amount of lengthening achieved. This may contribute to the reported variability in clinical outcome. Conclusions Understanding the relationship between tenotomy site and lengthening may allow surgeons to vary the site of the tenotomy in order to achieve pre-determined surgical goals. It may be possible to control the surgical “dose” by altering the position of the intramuscular tenotomy within the muscle–tendon-unit.
Le spécialiste des maladies du testicule Thomas Blizard Curling (1811–1888) et la place de sa méthode de traitement de la varicocèle parmi les autres méthodes du xixe siècle
Authors: Androutsos G. , Karamanou M. , Pappa K. I. , Poulakou-Rebelakou E. 
Published: March 2011

Résumé
Dans cet article, nous présentons brièvement les différents modes de traitement, conservateur et chirurgical, de la varicocèle et nous mettons l’accent sur une méthode non chirurgicale efficace, inventée et vulgarisée par le grand spécialiste des maladies du testicule, Curling.
Shapeshifting for memory
Authors: Wiegert J.S. , Oertner T.G. 
Published: March 2011

Abstract
One of the biggest remaining mysteries of science is inside our heads: how does nature wire up a high-performance computer with­out having a detailed blueprint specifying the location and strength of every connection? It is assumed that local connectivity in our cor­tex is at first random, and during develop­ment undergoes refinement until only the ‘right’ connections are left over. But how can the brain tell ‘right’ from ‘wrong’ connections? The majority of excitatory connections are formed on dendritic spines, tiny excrescenc­es that cover almost the entire dendritic sur­face of most neurons. Since their discovery by Ramón y Cajal in 1896, neuroscientists have been fascinated by these structures, which ultimately determine which neurons in the brain become connected and form function­al networks. Here we review the many im­portant functions of spines and explain why electrical and biochemical processes in these tiny structures are thought to be crucial for the plasticity of the brain.
Individualizing antipsychotic treatment selection in schizophrenia: characteristics of empirically derived patient subgroups
Authors: Correll C.U. , Cañas F. , Larmo I. , Levy P. , Montes J.-M. , Fagiolini A. , Papageorgiou G. , Rossi A. , Sturlason R. , Zink M. 
Published: March 2011

AbstractTreatment of schizophrenia with antipsychotic drugs is frequently sub-optimal. One reason for this may be heterogeneity between patients with schizophrenia. The objectives of this study were to identify patient, disease and treatment attributes that are important for physicians in choosing an antipsychotic drug, and to identify empirically subgroups of patients who may respond differentially to antipsychotic drugs. The survey was conducted by structured interview of 744 randomly-selected psychiatrists in four European countries who recruited 3996 patients with schizophrenia. Information on 39 variables was collected. Multiple component analysis was used to identify dimensions that explained the variance between patients. Three axes, accounting for 99% of the variance, were associated with disease severity (64%), socioeconomic status (27%) and patient autonomy (8%). These dimensions discriminated between six discrete patient subgroups, identified using ascending hierarchical classification analysis. The six subgroups differed regarding educational level, illness severity, autonomy, symptom presentation, addictive behaviors, comorbidities and cardiometabolic risk factors. Subgroup 1 patients had moderately severe physician-rated disease and addictive behaviours (23.2%); Subgroup 2 patients were well-integrated and autonomous with mild to moderate disease (6.7%); Subgroup 3 patients were less well-integrated with mild to moderate disease, living alone (11.2%); Subgroup 4 patients were women with low education levels (5.4%), Subgroup 5 patients were young men with severe disease (36.8%); and Subgroup 6 patients were poorly-integrated with moderately severe disease, needing caregiver support (16.7%). The presence of these subgroups, which require confirmation and extension regarding potentially identifiable biological markers, may help individualizing treatment in patients with schizophrenia.
Use of ziprasidone in patients with schizophrenia in four European countries
Authors: Montes J.-M. 
Published: March 2011

AbstractPurposeTo characterise patients with schizophrenia from four European countries treated with ziprasidone, and to compare these with patients treated with other second generation antipsychotics (SGAs) included in this survey.MethodA randomly selected, representative sample of psychiatrists (N = 744), from Germany, Greece, Italy and Spain, collected data on the five last patients with schizophrenia they had seen in consultation (N = 3996), including up to two patients treated with ziprasidone (N = 1096).ResultsZiprasidone was most frequently prescribed to patients requiring a switch from another antipsychotic. Compared to other surveyed SGAs, ziprasisone was more likely to be prescribed to women than to men (OR: 1.52), to patients with mild disease than to those with severe disease (OR: 1.94) and to outpatients than to inpatients (1.30). The most frequently cited reasons for prescribing ziprasidone were good tolerability and efficacy against positive and negative symptoms. Compared to other SGAs included in this survey, it was more likely to be prescribed due to the low risk of weight gain, metabolic syndrome and extrapyramidal symptoms.ConclusionPatients treated by ziprasidone more frequently belong to subgroups composed of more autonomous patients and those with mild to moderate disease severity.
So This Is Censorship: Race, Sex, and Censorship in Movies of the 1920s and 1930s
Authors: COUVARES FRANCIS G. 
Published: March 2011

AbstractThe curious case of So This Is Africa (Columbia, 1933) shows that both Hollywood's in-house censors and state and local censors took seriously cinematic violations of racial and sexual norms. This spoof of “jungle” films exploited audience interest in a cycle of fictional and nonfictional depictions of “primitive” life. These films claimed partial exemption from taboos against sexual and racial boundary-crossing, and usually showed unclothed “native” women. But So This Is Africa went further. However farcical, its suggestions of adultery, interracial sex, homosexuality, and even bestiality raised an unusually large storm among the censors. Cut by one-third, the film still outraged many and helped precipitate the industry's creation of the Production Code Administration, designed to police the screen more tightly.
Solid landslide generated waves
Authors: WANG YANG , LIU PHILIP L.-F. , MEI CHIANG C. 
Published: March 2011

Theoretical formulation describing the wave generation by a slender solid landslide is presented. The slide motion is coupled with the surface wave dynamics and both the fluid viscous (lubricative) resistance and the solid friction are considered.Numerical results are obtained for a cosine function shape slide. Numerical results show clearly the importance of the dynamic nonlinear coupling. The effects of lubricative resistance, solid friction, initial landslide speed and the slide height are discussed.