bluuebunny/crossref_metadata_2025_split huggingface dataset:
Theoretical study on photophysical properties of novel bis(BF2)‐2,2′‐bidipyrrins dyes: Effect of variation in monomer structure
Authors: Jin J. L. , Wu S. X. , Geng Y. , Yang S. Y. , Yang G. C. , Wu J. , Muhammad S. , Liao Y. , Su Z.M. , Hao L. Z. 
Published: March 2011

AbstractIn this work, monomeric molecules (BODIPY) 4,4‐difluoro‐1,2,3,5,7‐pentamethyl‐6‐ethyl‐4‐bora‐3a,4a‐diaza‐s‐indacene (1), 4,4‐difluoro‐1,7‐dimethyl‐2,3,6‐terethyl‐8‐(4‐tolyl)‐4‐bora‐3a,4a‐diaza‐s‐indacene (Ph1), dimeric monomers (bisBODIPY) 2, Ph2, and their packing systems were taken as calculation models to investigate the relationship between monomeric structures and spectral properties of packing systems. Their spectra and carrier transport properties were systemically investigated by density functional theory and time‐dependent DFT methods. The results reveal that dimeric monomers bisBODIPY 2 and Ph2 show significantly bathochromic shift and exhibit a clear exciton splitting in the absorption spectrum compared with those of 1 and Ph1. Monomeric and dimeric molecules have different monomer conformations (nearly flat and corniform, respectively) and thus diverse packing styles. The intermolecular aggregation affects the excitation energy and oscillator strength of monomers 1 and Ph1 more than those of the corniform monomers 2 and Ph2. The unique corniform structure of molecules 2 and Ph2 can greatly reduce self‐quenching effect induced by the formation of excimers. This means that suitable modification of molecular arrangement is an effective way to reduce self‐quenching. From the calculation results for molecules Ph1 and 1, the aryl group at the 8‐position of BODIPY core can hardly affect the optical properties. According to our calculations, BODIPY 1 is a better hole transporter than electron transporter with the internal reorganization energy for hole (λ+) even lower than that of 4,4′‐bis(phenyl‐mtolylamino)biphenyl (TPD), a well‐known hole‐transporting material. Molecules Ph1, BisBODIPYs 2, and Ph2 are promising candidate to be excellent ambipolar materials for electroluminescent devices, owing to their quite small and nearly identical reorganization energies for both carriers. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012
On stability and protonation of multielectron systems: The concept of proton affinity. II. Dissociative proton attachment and protonation—Deprotonation mapping
Authors: Kryachko Eugene S. 
Published: March 2011

AbstractA few touches on the thematic palette “molecular protonation” directly linked to the concept of molecular stability have been accomplished. They are of different nature, of different origin, and taken from “different angles” of lighting; however, together, they definitely provide a sufficiently complete picture “The protonation interaction, as being strong enough, may break the stability of molecules subject to protonation.” © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012
Calculation of electric multipole moment integrals with the different screening parameters via the Fourier transform method
Authors: Yükçü N. , Şenlik İ. , Öztekin E. 
Published: March 2011

AbstractThree‐center electric multipole moment integrals over Slater‐type orbitals (STOs) can be evaluated by translating the orbitals on one center to the other and reducing the system to an expansion of two‐center integrals. These are then evaluated using Fourier transforms. The resulting expression depends on the overlap integrals that can be evaluated with the greatest ease. They involve expressions for STO with different screening parameters that are known analytically. This work gives the overall expressions analytically in a compact form, based on Gegenbauer polynomials. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012
Theoretical study on charge transport of quinacridone polymorphs
Authors: Gao Hong‐Ze 
Published: March 2011

AbstractThe charge carrier transporting ability in the polymorphism of quinacridone (QA) has been studied using density‐functional theory and Marcus charge transport theory. The theoretical results indicated quinacridone has good electron transport ability and electron mobilities of all the polymorphism are at 10−2 magnitude. But its hole mobility, which varied with the different molecular packing, is at range of 10−1–10−3 magnitude. The difference of charge carrier mobilities among the polymorphism is originated from the different packing mode. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Toward analyzing some neutral and cationic boron–lithium clusters (BxLiy x = 2–6; y = 1, 2) as effective hydrogen storage materials: A conceptual density functional study
Authors: Bandaru Sateesh , Chakraborty Arindam , Giri Santanab , Chattaraj Pratim K. 
Published: March 2011

AbstractThe ability of neutral and cationic BxLiy (x = 2–6; y = 1, 2) systems as effective hydrogen‐trapping materials are investigated at the MP2 level of theory using the 6‐311+G(d, p) basis set. The different conceptual DFT‐based global and local reactivity descriptors and the associated electronic structure principles provide invaluable insights toward assessing the utility of the boron–lithium clusters in trapping molecular hydrogen. A consistent thermodynamic spontaneity of the allied H2‐binding reactions along with a favorable decrease in the average dissociative chemisorption energies invokes the plausible usage of these cluster motifs for hydrogen loading in practice. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Principal component analysis for interval‐valued observations
Authors: Douzal‐Chouakria A. , Billard L. , Diday E. 
Published: March 2011

AbstractOne feature of contemporary datasets is that instead of the single point value in the p‐dimensional space ℜp seen in classical data, the data may take interval values thus producing hypercubes in ℜp. This paper studies the vertices principal components methodology for interval‐valued data; and provides enhancements to allow for so‐called ‘trivial’ intervals, and generalized weight functions. It also introduces the concept of vertex contributions to the underlying principal components, a concept not possible for classical data, but one which provides a visualization method that further aids in the interpretation of the methodology. The method is illustrated in a dataset using measurements of facial characteristics obtained from a study of face recognition patterns for surveillance purposes. A comparison with analyses in which classical surrogates replace the intervals, shows how the symbolic analysis gives more informative conclusions. A second example illustrates how the method can be applied even when the number of parameters exceeds the number of observations, as well as how uncertainty data can be accommodated. © 2011 Wiley Periodicals, Inc. Statistical Analysis and Data Mining 4: 229–246 2011
In vitro toxicology of ambient particulate matter: Correlation of cellular effects with particle size and components
Authors: Kroll Alexandra , Gietl Johanna K. , Wiesmüller Gerhard A. , Günsel Andreas , Wohlleben Wendel , Schnekenburger Jürgen , Klemm Otto 
Published: March 2011

AbstractHigh concentrations of airborne particulate matter (PM) have been associated with increased rates of morbidity and mortality among exposed populations. Although certain components of PM were suggested to influence these effects, no clear‐cut correlation was determined thus far. One of the possible modes of action is the induction of oxidative stress by inhaled PM triggering inflammatory responses. Therefore, the in vitro formation of reactive oxygen species (ROS) in three cell lines in the presence of five subfractions of PM10, collected in Münster, Germany was investigated. The PM components chloride, nitrate, ammonium, sulfate, 68 chemical elements, and endotoxin were quantified. The highest concentration of endotoxin was found in particles of 0.42–1.2 μm aerodynamic diameters, and therefore probably subject to long‐range transport. Intracellular ROS formation in three well established mammalian cell lines (CaCo2, human; MDCK, canine; RAW264.7, mouse) only correlated positively with particle size. The two smallest PM size fractions provoked the highest rise in ROS. However, the latter did not correlate with the concentration of any PM components investigated. The smallest PM size fractions significantly dominated the number of particles. Therefore, the particle number may be most effective in inducing oxidative stress in vitro. © 2011 Wiley Periodicals, Inc. Environ Toxicol, 2013.
Influence of a Positive Proximal Margin on Oral Intake in Patients with Palliative Gastrectomy for Far Advanced Gastric Cancer
Authors: Tanizawa Yutaka , Bando Etsuro , Kawamura Taiichi , Tokunaga Masanori , Kondo Junya , Taki Yusuke , Terashima Masanori 
Published: March 2011

AbstractBackgroundResection margin involvement is one of the most significant risk factors for local recurrence in curative gastrectomy, and local recurrence results in anastomotic stenosis. In the present study, the effects of a positive resection margin in palliative gastrectomy on the symptoms of anastomotic stenosis and the amount of oral intake were analyzed.MethodsBetween September 2002 and December 2009, 2,228 patients underwent resection for gastric cancer at Shizuoka Cancer Center, Japan, of whom 18 underwent palliative gastrectomy with a positive proximal margin because of urgent symptoms such as tumor bleeding, stenosis, or perforation. These 18 patients were analyzed retrospectively in this study.ResultsTwelve patients had a positive proximal margin, and six patients had both proximal and distal margin involvement. Anastomotic leakage occurred in 2 patients. The median overall survival was 7.5 months, and the median time from operation to a decrease in oral intake was 5.5 months. Anastomotic recurrence developed in 3 patients, and in all of them, anastomotic stricture was found 2–3 months after gastrectomy. One of these patients, who was in good general condition, was treated by endoscopic balloon dilatation. The other 2 patients did not undergo balloon dilatation because their general condition was poor, with peritonitis carcinomatosa.ConclusionsIt does not appear necessary for palliative gastrectomy to achieve a negative proximal margin, because salvage therapies resulted in maintaining a tolerable oral intake in patients who were in good general condition.
Neurological manifestations in patients with Gaucher disease and their relatives, it is just a coincidence?
Authors: Giraldo Pilar , Capablo Jose Luis , Alfonso Pilar , Garcia‐Rodriguez Beatriz , Latre Paz , Irun Pilar , de Cabezon Alicia Saenz , Pocovi Miguel 
Published: March 2011

AbstractGaucher disease (GD) is an autosomal recessive disorder characterized by defective function of glucocerebrosidase. GD presents a wide spectrum of manifestations, and patients and their relatives may develop neurological abnormalities more frequently than the general population. This study aims to determine the presence of neurological symptoms (NS) and Parkinson's disease (PD) in Spanish GD patients and their relatives. We surveyed 87 GD Spanish families and validated the information obtained on the neurological involvement through their physicians, as well as the historical data included in the Spanish Gaucher Disease Registry. Neurological abnormalities were correlated with the genetic characteristics. Statistical analyses included descriptive parameters, ANOVA, t‐test, correlation study and Pearson coefficient. Information was obtained from 118 patients and 324 relatives. Out of 110 patients with type 1 GD, 32 (29.1%) reported NS and 7 (6.4%) had PD. In relatives, a total of 39 (13.1%) subjects had NS, including 16 with PD (5.3%). The prevalence of NS in genetic carriers (15.9%) was greater than that in non‐carriers (5.9%; p < 0.01). Patients with PD carried the following GBA mutations: S364R, D409H, L444P, R257Q, IVS4‐2A > G, c.500insT, and L336P. Relatives with PD exhibited a wide spectrum of mutations: L444P, N370S, V398I, R257Q, G202R, c.1439‐1445del7, [E326K; N188S], and c.953delT. We observed a high incidence of PD in type 1 GD and relative's carriers. PD was more frequent in carriers of L444P and other rare GBA mutations. Therefore, it is important to perform a systematic neurological exam in patients with type 1 GD and carriers with high risk mutations.
Cascading effects of moose (Alces alces) management on birds
Authors: Mathisen Karen Marie , Skarpe Christina 
Published: March 2011

AbstractLarge herbivores often have key functions in their ecosystems, and may affect ecosystem processes with cascading effects on other animals. The mechanisms often involve relocations of resources of various kinds, including reduction in resource availability following foraging and increase in resources from animal excreta. As large herbivore populations in Europe generally are intensely managed, management activities may interact with the activities of the herbivores themselves in the effect on other ecosystem components. We investigated the effects of moose (Alces alces) winter browsing, together with the effect of net nutrient input via supplementary winter feeding of moose on functional composition and species richness of birds in a boreal forest. Supplementary feeding stations for moose had a net zero effect on bird species richness and abundance, because negative effects of moose browsing were balanced by positive effects of nutrient input. Sites with a similar browsing intensity as at feeding stations but without nutrient input had lower abundance and species richness than feeding stations. Functional groups of bird species showed differing responses: birds nesting at or below browsing height were negatively affected by moose browsing, whereas species nesting above the browsing zone were positively affected by moose browsing. Insect‐eating species responded negatively to moose browsing on birch but positively to nutrient input at feeding stations, whereas seed‐eating species responded positively to birch browsing and negatively to feeding stations. This study showed that both high levels of cervid activity and human management interventions influence bird communities.
Identification of Potential Leptospira Phosphoheptose Isomerase Inhibitors Through Virtual High-Throughput Screening
Authors: Umamaheswari Amineni , Pradhan Dibyabhaba , Hemanthkumar Marisetty 
Published: March 2011

Abstract
The life-threatening infections caused by Leptospira serovars demand the need for designing anti-leptospirosis drugs. The present study encompasses exploring inhibitors against phosphoheptose isomerase (GmhA) of Leptospira, which is vital for lipopolysaccharide (LPS) biosynthesis and is identified as a common drug target through the subtractive genomic approach. GmhA model was built in Modeller 9v7. Structural refinement and energy minimization of the predicted model was carried out using Maestro 9.0. The refined model reliability was assessed through Procheck, ProSA, ProQ and Profile 3D. The substrate-based virtual high-throughput screening (VHTS) in Ligand.Info Meta-Database tool generated an in-house library of 354 substrate structural analogs. Furthermore, structure-based VHTS from the in-house library with different conformations of each ligand provided 14 novel competitive inhibitors. The model together with insight gained from the VHTS would be a promising starting point for developing anti-leptospirosis competitive inhibitors targeting LPS biosynthesis pathway.
Hāla's stanzas on life and love in Ancient India: A review article
Authors: Wright J. C. 
Published: March 2011

AbstractA new English translation, by Peter Khoroche and Herman Tieken, of “Hāla's 700” Prakrit verses caters for a long-felt want in the field of classical Indology. It is an attractive literary rendering, succinctly annotated, of stanzas epitomizing the delights and sorrows of love. The result is not, however, in every case an improvement upon previous efforts, and it emphasizes the need for more objective textual criticism. It is the compilers' personal selection, both from among the thousand or so verses that vie to represent the nominal 700, and from among the multifarious variant readings that have accrued over the centuries in half a dozen distinct recensions. It is particularly regrettable that the work is based substantially upon Weber's Madhyadeśa Vulgate text, despite the indications, largely provided by Tieken's own previous work on the text, of the reliability of the “Jaina” recension, especially Bhuvanapāla's readings when supported and corrected by their Madhyadeśa and Kerala offshoots. The evidence does not really justify postulation, following Weber, of an underlying original corpus of 700 verses.
Agrarian and Settlement Characterisation in Post-Medieval Strathbogie, Aberdeenshire, 1600–1760
Authors: SHEPHERD COLIN 
Published: March 2011

AbstractDocumentary, cartographic and archaeological sources suggest that agrarian practice in the north east of Scotland from the late sixteenth to the mid eighteenth centuries was more diverse, dynamic and targeted than often supposed. The evidence suggests that Strathbogie saw extensive agricultural expansion throughout the entire period, especially in areas demonstrating earlier under-utilisation. Real improvement and expansion occurred as a result of developing existing traditional systems of agriculture, which was socially at odds with the later and much vaunted ‘Improvements’. These practices maximised productivity by targeting the production of a range of commodities at their most appropriate ecological zones within the overall landscape of the estate, the Lordship of Huntly. Such a model for production appears to have influenced the settlement strategy within those individual ecological zones. However, an over-emphasis upon grain production may, ultimately, have resulted in unsustainable practices, contrasting with earlier more ecologically-targeted ones.
Natural History and Local History in Late Victorian and Edwardian England: The Contribution of the Victoria County History
Authors: BECKETT JOHN , WATKINS CHARLES 
Published: March 2011

AbstractIn 1899 the Victoria County History (VCH) was established as a ‘National Survey’ of England which was intended to show the present day condition of the country and trace the ‘domestic history’ of all English counties to the ‘earliest times’. Natural history was seen as a key component to be included in the first volume for every county. In this paper we examine the reasons for the prominence given to natural history and demonstrate how the expert knowledge of natural historians was marshalled and edited. We use the contrasting counties of Herefordshire and Nottinghamshire to examine key intellectual debates about the role of the amateur and the expert and concern about nomenclature, classification and the state of knowledge about different groups of species. We emphasize the importance of the geography of the natural history and the way in which the VCH charted concerns about species loss and extinction. We examine the reasons why the VCH later abandoned natural history and finally we assess the value of its published output for modern historical geographers, historical ecologists and environmental historians.
The right to counsel as a safeguard of justice in Afghanistan: the contribution of the International Legal Foundation
Authors: Smith Jennifer , Rea Natalie , Kamawal Shabir Ahmad 
Published: March 2011

AbstractIn Afghanistan, rule of law projects have placed a heavy emphasis on rebuilding courts and law enforcement institutions. Little attention has been given to the critical element of defence, particularly criminal defence services for the poor. Yet, without defence lawyers, there can be no rule of law. This article examines the right to counsel in Afghanistan and the indispensable role that defence lawyers are playing in the development of the justice system, illustrated by the experience of the International Legal Foundation. By providing early and effective representation to their clients, lawyers ensure that Afghanistan's new laws and constitutional provisions protecting the rights of the accused are implemented.
State-building in Afghanistan: a case showing the limits?
Authors: Edwards Lucy Morgan 
Published: March 2011

AbstractSince the 1990s, the concept of ‘state-building’ has become the means by which intervenors have attempted to tackle ‘state failure/fragility’. The ‘ideal’ referred to when attempting to do this – both theoretically and in practice – has been that of the classic ‘nation-state’ as developed by Max Weber. To answer the question posed by the title above, the article first looks generally at the evolution of the current state-building paradigm and global governance discourse. Second, a background of historical attempts at state-building in Afghanistan is given. Third, an assessment is made of the international community's approach to Afghanistan since 2001. Finally, the appropriateness of replicating a Weberian state-building model onto more traditional societies such as Afghanistan – where modes of governance and authority are often informal, complex, and characterized by historical and charismatic sources of legitimacy – is addressed. Until now, such contexts have barely been acknowledged, still less understood, by intervenors. Today, however, some academics are beginning to outline an alternative response to state fragility, recognizing more traditional sources of legitimacy and a hybridity of political order.
Creation and manipulation of common functional groups en route to a skeletally diverse chemical library
Authors: Cui Jiayue , Hao Jason , Ulanovskaya Olesya A. , Dundas Joseph , Liang Jie , Kozmin Sergey A. 
Published: March 2011

We have developed an efficient strategy to a skeletally diverse chemical library, which entailed a sequence of enyne cycloisomerization, [4 + 2] cycloaddition, alkene dihydroxylation, and diol carbamylation. Using this approach, only 16 readily available building blocks were needed to produce a representative 191-member library, which displayed broad distribution of molecular shapes and excellent physicochemical properties. This library further enabled identification of a small molecule, which effectively suppressed glycolytic production of ATP and lactate in CHO-K1 cell line, representing a potential lead for the development of a new class of glycolytic inhibitors.
Crystallographic snapshots of the complete reaction cycle of nicotine degradation by an amine oxidase of the monoamine oxidase (MAO) family
Authors: Kachalova Galina , Decker Karl , Holt Andrew , Bartunik Hans D. 
Published: March 2011

FAD-linked oxidases constitute a class of enzymes which catalyze dehydrogenation as a fundamental biochemical reaction, followed by reoxidation of reduced flavin. Here, we present high-resolution crystal structures showing the flavoenzyme 6-hydroxy-
l
-nicotine oxidase in action. This enzyme was trapped during catalytic degradation of the native substrate in a sequence of discrete reaction states corresponding to the substrate-reduced enzyme, a complex of the enzyme with the intermediate enamine product and formation of the final aminoketone product. The inactive
d
-stereoisomer binds in mirror symmetry with respect to the catalytic axis, revealing absolute stereospecificity of hydrogen transfer to the flavin. The structural data suggest deprotonation of the substrate when bound at the active site, an overall binary complex mechanism and oxidation by direct hydride transfer. The amine nitrogen has a critical role in the dehydrogenation step and may activate carbocation formation at the α-carbon via delocalization from the lone pair to σ* C

α

-H. Enzymatically assisted hydrolysis of the intermediate product occurs at a remote (P site) cavity. Substrate entry and product exit follow different paths. Structural and kinetic data suggest that substrate can also bind to the reduced enzyme, associated with slower reoxidation as compared to the rate of reoxidation of free enzyme. The results are of general relevance for the mechanisms of flavin amine oxidases.