bluuebunny/crossref_metadata_2025_split huggingface dataset:
Energy decomposition analysis
Authors: Hopffgarten Moritz von , Frenking Gernot 
Published: June 2011

AbstractThe energy decomposition analysis (EDA) is a powerful method for a quantitative interpretation of chemical bonds in terms of three major expressions. The instantaneous interaction energy ΔEintbetween two fragments A and B in a molecule A–B is partitioned in three terms, namely, (1) the quasiclassical electrostatic interaction ΔEelstatbetween the fragments, (2) the repulsive exchange (Pauli) interaction ΔEPaulibetween electrons of the two fragments having the same spin, and (3) the orbital (covalent) interaction ΔEorb, which comes from the orbital relaxation and the orbital mixing between the fragments. The latter term can be decomposed into contributions of orbitals with different symmetry, which makes it possible to distinguish betweenσ, π, andδbonding. After a short introduction into the theoretical background of the EDA, we present illustrative examples of main group and transition metal chemistry. The results show that the EDA terms can be interpreted in a chemically meaningful way, thus providing a bridge between quantum chemical calculations and heuristic bonding models of traditional chemistry. © 2011 John Wiley & Sons, Ltd.This article is categorized under:Structure and Mechanism > Molecular Structures
The ORCA program system
Authors: Neese Frank 
Published: June 2011

AbstractORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many‐body perturbation and coupled cluster theories, and multireference and semiempirical methods). It is designed with the aim of generality, extendibility, efficiency, and user friendliness. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA uses standard Gaussian basis functions and is fully parallelized. The article provides an overview of its current possibilities and documents its efficiency. © 2011 John Wiley & Sons, Ltd.This article is categorized under:

Software > Quantum Chemistry
Synthesis, Characterization, and Crystal Structure of Three Coordination Polymers from 5‐(Pyridin‐2‐ylmethyl)aminoisophthalic Acid
Authors: Kuai Hai‐Wei , Cheng Xiao‐Chun , Feng Liang‐Dong , Zhu Xiao‐Hong 
Published: June 2011

AbstractThree new complexes: [M(L)(H2O)] [M = Zn (1), Co (2), Ni (3); H2L = 5‐(pyridin‐2‐ylmethyl)aminoisophthalic acid] were synthesized under hydrothermal conditions at 180 °C and were characterized by elemental analysis, FT‐IR spectroscopy, single‐crystal X‐ray diffraction, and thermogravimetric analysis (TGA). The results of X‐ray diffraction analysis reveal that complexes 1–3 are isostructural and crystallize in the monoclinic system with space group P21/c. Each of the complexes displays a (3,3′)‐connected two‐dimensional (2D) wave‐like network with (4,82) topology, within which five‐membered uncoplanar N,N‐chelated metallacycles are shaped. Delicate N–H···O and O–H···O hydrogen bonding interactions exist in complexes 1–3. Adjacent 2D layers are linked by intermolecular interactions, resulting in the construction of extended metal‐organic frameworks (MOFs) in complexes 1 and 2.
Are there gender differences in coping with neck pain following acute whiplash trauma? A 12‐month follow‐up study
Authors: Carstensen T.B.W. , Frostholm L. , Oernboel E. , Kongsted A. , Kasch H. , Jensen T.S. , Fink P. 
Published: June 2011

AbstractBackgroundLittle is known about gender differences in coping after whiplash, and to date possible interaction of gender and coping on recovery has not been investigated.AimsTo examine if gender differences in coping are associated with long‐lasting neck pain after acute whiplash.Seven hundred and forty participants referred from emergency departments or general practitioners after car accidents in Denmark. Within a median of five days, post‐collision participants completed questionnaires on collision characteristics, psychological distress, and socio‐demographics. After 3 months they completed the Coping Strategies Questionnaire, and after 12 months a VAS scale on neck pain intensity.ResultsThe odds for long‐lasting neck pain were more than twice as high for women than for men (OR = 2.17 (95% CI: 1.40; 3.37). However, no gender difference in coping and no interaction between gender and the five coping subscales on neck pain after 12 months were found. ‘Distraction’ increased the odds for considerable neck pain for both men and women (OR = 1.03 (95% CI: 1.01; 1.05), ‘reinterpreting’ (OR = 1.03 (95% CI: 1.01; 1.06), ‘catastrophizing’ (OR = 1.14 (95% CI: 1.10; 1.18), and ‘praying and hoping’ (OR = 1.10 (95% CI: 1.05; 1.13) for each point on these scales.ConclusionsNo interaction between coping and gender on neck pain was found, thus different coping strategies 3 months post‐collision did not explain the different prognosis observed in men and women. Clinically relevant influence of ‘catastrophizing’ and ‘praying and hoping’ to prognosis was found, therefore we should identify patients predominantly using these strategies.
From Social Classes to Ethnicities: Ethnocentric Views in History Textbooks in Post-Soviet Russia
Authors: Shnirelman Victor A. 
Published: June 2011

The dramatic transformations experienced by Russia in the 1990s were accompanied by the radical changes in views of the past. Whereas social class struggle was emphasized by the Soviet Marxist historiography, ethnicity became the focal point of the post-Soviet one. This replacement was especially sensitive for historical education at school where an image of the class enemy was forced out by that of ethnic enemy. It is in this context that an ideology of national-liberation movement was replaced by an idea of the clash of cultural values as a universal explanation of wars and ethnic conflicts. This new paradigm is analyzed with reference to images of the North Caucasian highlanders in the post-Soviet history textbooks, especially with respect to their participation in the Caucasian war in the early 19th century and their deportation in 1943–1944. I will also discuss how the new North Ossetian and Ingush history textbooks represent ethnic neighbors – the Ingush by the Ossetians and the Ossetians by the Ingush. I will argue that cultural fundamentalism and ethnocentrism, which make up the basis of the post-Soviet historiography, cultivate soil for cultural racism – the most powerful type of racism in the contemporary world.
Fertility desires and the feasibility of contraception counseling among genital fistula patients in eastern Democratic Republic of the Congo
Authors: Benfield Nerys , Kinsindja Rogatien M. , Kimona Christophe , Masoda Maurice , Ndume Joseph , Steinauer Jody 
Published: July 2011

AbstractObjectiveTo determine the fertility and contraceptive desires of genital fistula patients in eastern Democratic Republic of the Congo (DRC) and to evaluate the impact of contraceptive counseling and its effect on contraceptive knowledge and use.MethodsGroup contraceptive counseling was offered to fistula patients at HEAL Africa Hospital between February and May 2010. Fertility desires and contraceptive knowledge were assessed via verbally administered questionnaires before and after counseling, and use of modern contraceptive methods was tracked.ResultsOf the 61 participants, 22/34 (64.7%) of those who desired children wanted to wait at least 1 year after repair before attempting pregnancy. Overall, 31/58 (53.4%) women had heard of birth control, although only 15 (24.6%) knew any specific methods, and none had ever used contraception. After counseling, all participants could recall 1 or more methods. Of the 25 participants discharged over the subsequent 3 months, 5 (20.0%) and 3 additional fistula patients selected a modern method of contraception.ConclusionDesire for contraception and birth spacing among women with fistula is significant. Basic group contraception counseling and access are feasible and lead to increased contraceptive knowledge and use.
Accidents happen: The influence of safety‐specific transformational leadership, safety consciousness, and hazard reducing systems on warehouse accidents
Authors: de Koster René B.M. , Stam Daan , Balk Bert M. 
Published: June 2011

AbstractThe present research investigates antecedents of safety performance in warehouses. Specifically, we study what factors influence the number of accidents that have occurred in the past three and a half years in 78 Dutch warehouses. Based on prior research in (behavioral) operations management, safety management, and organizational behavior, we identify hazard reducing systems (HRS), safety‐specific transformational leadership (SSTL), and safety consciousness (SC) as potential predictors of safety performance. Path analysis on data from a survey among 78 warehouse managers and 1033 warehouse employees shows, in line with prior research, that HRS is a strong predictor of safety performance. Importantly, our results also suggest that SSTL may be an even more important predictor of safety performance than HRS. SSTL affects safety performance directly (contrary to our expectations SC does not mediate this relationship) and strongly predicts safety performance even after controlling for the effects of HRS. SSTL also mediates some of the effects of HRS on safety performance. Subsequently, we propose that leaders are critical in fostering safety on the work floor.
A Statue of Henry III from Westminster Abbey
Authors: Foster Richard 
Published: June 2011

AbstractIt is generally assumed that no medieval figure sculpture has survived from the
north front of the nave of Westminster Abbey after three and a half centuries of
successive restorations. This assumption was challenged by the appearance at
auction in 2007 of a life-sized statue of Henry iii bearing some of the stylistic hallmarks of the late thirteenth
and fourteenth centuries. The statue, according to its vendor, was acquired from
the masons’ yard at Westminster Abbey in 1980, during the most recent
major restoration of the north front carried out by Peter Foster, Surveyor of
the Fabric until 1988. It was removed from the site with the consent of the
contractors. Until the auction, it had been chained to a wall in the
vendor's garden. The art dealer who bought the figure identified it
as Henry iii from its close resemblance to the
thirteenth-century tomb effigy of the king in Westminster Abbey. He purchased
the statue in anticipation of it proving to be of a similar date. The purpose of
this paper is to review the documented history of the figure sculpture on the
north front of the abbey's nave and find a place for this statue
within it.
Whole grain consumption has a modest effect on the development of diabetes in the Goto–Kakisaki rat
Authors: Youn Moonyeon , Saari Csallany A. , Gallaher Daniel D. 
Published: June 2011

Epidemiological evidence suggests that whole grain intake is associated with reduced risk of type 2 diabetes. However, studies of individual whole grains on the prevention of type 2 diabetes are lacking. The objective of the present study was to examine the effect of different whole grains on type 2 diabetes in an animal model of type 2 diabetes, the Goto–Kakisaki (GK) rat. GK rats were fed either a basal diet or a whole grain-containing diet for 5 months. Whole grain diets contained 65 % whole grain flours of wheat, barley, oats or maize. After 2 months of feeding, fasting plasma glucose concentrations were lower in the wheat, barley and oats groups, compared with the basal group, whereas glycated Hb was significantly greater in the wheat group compared with other groups. Feeding of whole barley and maize increased plasma C-peptide concentrations compared with whole wheat at 2 months. There was a trend in the improvement of insulin resistance with a consumption of barley and oats diets at 2 months (P = 0·06) compared with the basal diet. Oxidative stress markers, urinary thiobarbituric acid-reactive substances and 8-isoprostane, did not improve with whole grain intake at 2 months. At 5 months, whole grain diets did not differ from the basal diet in glycaemic control, insulin secretion, oxidative stress and preservation of pancreatic β-cell mass. These results suggest that the consumption of whole grains may offer modest benefit early in the development of type 2 diabetes, but this benefit is lost with further development of the disease.
THE EFFECT OF WOMEN'S STATUS AND COMMUNITY ON THE GENDER DIFFERENTIAL IN CHILDREN'S NUTRITION IN INDIA
Authors: BOSE SUNITA 
Published: June 2011

SummaryThis study uses the third National Family Health Survey (2005–06) in India to investigate whether differences in women's status, both at the individual and community levels, can explain the persistent gender differential in nutritional allocation among children. The results show that girls are less likely than boys to receive supplemental food and more likely to be malnourished. In general it appears that higher women's status within a community, as well as higher maternal status, have beneficial effects on a daughter's nutritional status. Further, the moderating effects of community appear to be more consistent and stronger than the individual-level characteristics. A positive relationship between the percentage of literate women in a community and the gender differential in malnutrition appears to be an exception to the general findings regarding the beneficial nature of women's status on a daughter's well-being, showing the need for more than just basic adult literacy drives in communities to overcome the problem of daughter neglect.
Expanding the proteome: disordered and alternatively folded proteins
Authors: Dyson H. Jane 
Published: July 2011

AbstractProteins provide much of the scaffolding for life, as well as undertaking a variety of essential catalytic reactions. These characteristic functions have led us to presuppose that proteins are in general functional only when well structured and correctly folded. As we begin to explore the repertoire of possible protein sequences inherent in the human and other genomes, two stark facts that belie this supposition become clear: firstly, the number of apparent open reading frames in the human genome is significantly smaller than appears to be necessary to code for all of the diverse proteins in higher organisms, and secondly that a significant proportion of the protein sequences that would be coded by the genome would not be expected to form stable three-dimensional (3D) structures. Clearly the genome must include coding for a multitude of alternative forms of proteins, some of which may be partly or fully disordered or incompletely structured in their functional states. At the same time as this likelihood was recognized, experimental studies also began to uncover examples of important protein molecules and domains that were incompletely structured or completely disordered in solution, yet remained perfectly functional. In the ensuing years, we have seen an explosion of experimental and genome-annotation studies that have mapped the extent of the intrinsic disorder phenomenon and explored the possible biological rationales for its widespread occurrence. Answers to the question ‘why would a particular domain need to be unstructured?’ are as varied as the systems where such domains are found. This review provides a survey of recent new directions in this field, and includes an evaluation of the role not only of intrinsically disordered proteins but also of partially structured and highly dynamic members of the disorder–order continuum.
Choice, consumerism and devolution: growing old in the welfare state(s) of Scotland, Wales and England
Authors: MOFFATT SUZANNE , HIGGS PAUL , RUMMERY KIRSTEIN , JONES IAN REES 
Published: June 2011

ABSTRACTThe introduction of choice and consumer mechanisms in public services has been identified as a fundamental shift in welfare service provision internationally. Within the United Kingdom (UK), such mechanisms developed and integrated into English services have not been replicated in their entirety in Scotland and Wales. For the first time since the inception of the UK welfare state, there are now formal differences in entitlement for older people as a result of devolution. This paper uses comparative policy analysis to review a range of sources not hitherto brought together in order to explore how these concurrent developments – choice and devolution – impact on people over state retirement age. We also consider the extent to which a more consumerist approach to public services might redress or increase later-life inequalities. Drawing on theoretical research and policy evidence, we argue that for many people over state retirement age, the prospect of becoming a consumer in these varied contexts is difficult and unwelcome. We suggest that although it is too early in the devolutionary process for any significant impact of these divergent policies to materialise, continued policy divergence will lead to different experiences and outcomes for older people in Scotland, Wales and England. We conclude that these divergent social policies offer significant research opportunities, particularly concerning their impact on later-life inequalities.
Type classes for mathematics in type theory
Authors: SPITTERS BAS , VAN DER WEEGEN EELIS 
Published: July 2011

The introduction of first-class type classes in the Coq system calls for a re-examination of the basic interfaces used for mathematical formalisation in type theory. We present a new set of type classes for mathematics and take full advantage of their unique features to make practical a particularly flexible approach that was formerly thought to be unfeasible. Thus, we address traditional proof engineering challenges as well as new ones resulting from our ambition to build upon this development a library of constructive analysis in which any abstraction penalties inhibiting efficient computation are reduced to a minimum.The basis of our development consists of type classes representing a standard algebraic hierarchy, as well as portions of category theory and universal algebra. On this foundation, we build a set of mathematically sound abstract interfaces for different kinds of numbers, succinctly expressed using categorical language and universal algebra constructions. Strategic use of type classes lets us support these high-level theory-friendly definitions, while still enabling efficient implementations unhindered by gratuitous indirection, conversion or projection.Algebra thrives on the interplay between syntax and semantics. The Prolog-like abilities of type class instance resolution allow us to conveniently define a quote function, thus facilitating the use of reflective techniques.
Microbial community structure of Arctic multiyear sea ice and surface seawater by 454 sequencing of the 16S RNA gene
Authors: Bowman Jeff S , Rasmussen Simon , Blom Nikolaj , Deming Jody W , Rysgaard Søren , Sicheritz-Ponten Thomas 
Published: June 2011

Abstract
Dramatic decreases in the extent of Arctic multiyear ice (MYI) suggest this environment may disappear as early as 2100, replaced by ecologically different first-year ice. To better understand the implications of this loss on microbial biodiversity, we undertook a detailed census of the microbial community in MYI at two sites near the geographic North Pole using parallel tag sequencing of the 16S rRNA gene. Although the composition of the MYI microbial community has been characterized by previous studies, microbial community structure has not been. Although richness was lower in MYI than in underlying surface water, we found diversity to be comparable using the Simpson and Shannon's indices (for Simpson t=0.65, P=0.56; for Shannon t=0.25, P=0.84 for a Student's t-test of mean values). Cyanobacteria, comprising 6.8% of reads obtained from MYI, were observed for the first time in Arctic sea ice. In addition, several low-abundance clades not previously reported in sea ice were present, including the phylum TM7 and the classes Spartobacteria and Opitutae. Members of Coraliomargarita, a recently described genus of the class Opitutae, were present in sufficient numbers to suggest niche occupation within MYI.
Using National Instruments LabVIEW™ Education Edition in schools
Authors: Butlin Chris A 
Published: June 2011

With the development of LabVIEW™ Education Edition schools can now provide
experience of using this widely used software. Here, a few of the many applications
that students aged around 11 years and over could develop are outlined in the
resulting front panel screen displays and block diagrams showing the associated
graphical programmes, plus a couple which are more complex provided for direct
use.
Brain natriuretic peptide‐guided treatment does not improve morbidity and mortality in extensively treated patients with chronic heart failure: responders to treatment have a significantly better outcome
Authors: Karlström Patric , Alehagen Urban , Boman Kurt , Dahlström Ulf ,   on behalf of the UPSTEP‐study group
Published: June 2011

AimTo determine whether brain natriuretic peptide (BNP)‐guided heart failure (HF) treatment improves morbidity and/or mortality when compared with conventional treatment.Methods and resultsUPSTEP was an investigator‐initiated, randomized, parallel group, multicentre study with a PROBE design. Symptomatic patients with worsening HF, New York Heart Association class II–IV, ejection fraction <40% and elevated BNP levels, were included. All patients (n= 279) were treated according to recommended guidelines and randomized to BNP‐guided (BNP) or to conventional (CTR) HF treatment. The goal was to reduce BNP levels to <150 ng/L in younger patients and <300 ng/L in elderly patients, respectively. The primary outcome was a composite of death due to any cause, need for hospitalization and worsening HF. The study groups were well matched, including for BNP concentration at entry (mean: 808 vs. 899 ng/L; P= 0.34). There were no significant differences between the groups regarding either the primary outcome (P = 0.18) or any of the secondary endpoints. There were no differences for the pre‐specified analyses; days out of hospital, and younger vs. elderly. A subgroup analysis comparing treatment responders (>30% decrease in baseline BNP value) vs. non‐responders found improved survival among responders (P< 0.0001 for the primary outcome), and all of the secondary endpoints were also improved.ConclusionsMorbidity and mortality were not improved by HF treatment guided by BNP levels. However, BNP responders had a significantly better clinical outcome than non‐responders. Future research is needed to elucidate the responsible pathophysiological mechanisms in this sub‐population.