bluuebunny/crossref_metadata_2025 huggingface dataset:
The ORCA program system
Authors: Neese Frank
Published: June 2011

ORCA 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

Three 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

Background

Little is known about gender differences in coping after whiplash, and to date possible interaction of gender and coping on recovery has not been investigated.

Aims

To 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.

Results

The 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.

Conclusions

No 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.
Sost down‐regulation by mechanical strain in human osteoblastic cells involves PGE2 signaling via EP4
Authors: Galea Gabriel L. , Sunters Andrew , Meakin Lee B. , Zaman Gul , Sugiyama Toshihiro , Lanyon Lance E. , Price Joanna S.
Published: June 2011

Sclerostin is a potent inhibitor of bone formation which is down‐regulated by mechanical loading. To investigate the mechanisms involved we subjected Saos2 human osteoblastic cells to short periods of dynamic strain and used quantitative reverse transcriptase polymerase chain reaction to compare their responses to unstrained controls. Strain‐induced Sost down‐regulation was recapitulated by cyclo‐oxygenase‐2‐mediated PGE2, acting through the EP4 receptor, whereas strain‐related up‐regulation of osteocalcin was mediated by the EP2 receptor. Strain‐related Sost regulation required extracellular signal‐regulated kinase signaling, whereas osteocalcin required protein kinase C. These findings indicate early divergence in the signaling pathways stimulated by strain and establish PGE2/EP4 as the pathway used by strain to regulate Sost expression.
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

Objective

To 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.

Methods

Group 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.

Results

Of 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.

Conclusion

Desire 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

The 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

It 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

This 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

Proteins 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

The 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.
Classical mathematics for a constructive world
Authors: O'CONNOR RUSSELL
Published: July 2011

Interactive theorem provers based on dependent type theory have the flexibility to support both constructive and classical reasoning. Constructive reasoning is supported natively by dependent type theory, and classical reasoning is typically supported by adding additional non-constructive axioms. However, there is another perspective that views constructive logic as an extension of classical logic. This paper will illustrate how classical reasoning can be supported in a practical manner inside dependent type theory without additional axioms. We will show several examples of how classical results can be applied to constructive mathematics. Finally, we will show how to extend this perspective from logic to mathematics by representing classical function spaces using a weak value monad.
Formalising foundations of mathematics
Authors: IANCU MIHNEA , RABE FLORIAN
Published: July 2011

Over recent decades there has been a trend towards formalised mathematics, and a number of sophisticated systems have been developed both to support the formalisation process and to verify the results mechanically. However, each tool is based on a specific foundation of mathematics, and formalisations in different systems are not necessarily compatible. Therefore, the integration of these foundations has received growing interest. We contribute to this goal by using LF as a foundational framework in which the mathematical foundations themselves can be formalised and therefore also the relations between them. We represent three of the most important foundations – Isabelle/HOL, Mizar and ZFC set theory – as well as relations between them. The relations are formalised in such a way that the framework permits the extraction of translation functions, which are guaranteed to be well defined and sound. Our work provides the starting point for a systematic study of formalised foundations in order to compare, relate and integrate them.
Influences of Instructions and Expertise on the Mechanisms Involved During a Working Memory Task
Authors: Calmels Claire , Foutren Marion , Stam Cornelis J.
Published: June 2011

The purpose of this study was to examine the effects of instructions and expertise upon cortical mechanisms during a working memory task. Ten professional pianists and ten musically naïve subjects were instructed to retain for a short period of time, sequential finger movements viewed previously with the aim of either replicating them or recognizing them at a later stage. The results showed that in the 20–30 Hz frequency band and in musically naïve subjects, functional connectivity was greater within the occipital, parietal, central, frontal, right, and left temporal areas when the subjects were invited to remember the observed movement in order to replicate it compared to the recognition condition in which they had to recognize it. In professional pianists, incomplete connectivity equivalence was detected between the two conditions. In addition, under the condition for replica, functional connectivity in musically naïve subjects was greater in the central area compared to professional pianists. Explanations related to the: (i) level of expertise, (ii) nature of operations involved during the retention period, and (iii) task demand are discussed.
Motor-Incompatibility of Facial Reactions
Authors: Eisenbarth Hedwig , Gerdes Antje B. M. , Alpers Georg W.
Published: June 2011

Emotional cues facilitate motor responses that are associated with approach or avoidance. Previous research has shown that evaluative processing of positive and negative facial expression stimuli is also linked to motor schemata of facial muscles. To further investigate the influence of different types of emotional stimuli on facial reactions, we conducted a study with pictures of emotional facial expressions (KDEF) and scenes (IAPS). Healthy participants were asked to respond to the positive or negative facial expressions (KDEF) and scenes (IAPS) with specific facial muscles in a valence-congruent (stimulus valence matches muscle related valence) or a valence-incongruent condition (stimulus valence is contrary to muscle related valence). Additionally, they were asked to rate pictures in terms of valence and arousal. Muscular response latencies were recorded by an electromyogram. Overall, response latencies were shorter in response to facial expressions than to complex pictures of scenes. For both stimulus categories, response latencies with valence-compatible muscles were shorter compared to reactions with incompatible muscles. Moreover, correlations between picture ratings and facial muscle reactions for happy facial expressions as well as positive scenes reflect a direct relationship between perceived intensity of the subjective emotional experience and physiological responding. Results replicate and extend previous research, indicating that incompatibility effects are reliable across different stimulus types and are not limited to facial mimicry.
Developmental Changes in the EEG Rhythms of Children and Young Adults
Authors: Barriga-Paulino Catarina I. , Flores Angelica B. , Gómez Carlos M.
Published: June 2011

This study analyzed the developmental trends of brain rhythms in a group of children and a group of young adults. Principal component analysis (PCA), ANOVA, as well as correlational and topographical analyses were applied to the power spectral density of spontaneous electroencephalography (EEG). Absolute and relative power data were analyzed. The PCA analysis allowed to define three sources of variability related to the classical EEG rhythms. The absolute power results showed that children have higher spectral power than young adults in all frequency bands. Relative power demonstrated that children have more spectral power in the lower frequency bands (delta and theta) while young adults have more spectral power in the higher frequency bands (alpha and beta). Scalp topography analysis showed similar distributions for the four EEG bands in both groups, although delta and theta differed slightly between age groups. Correlational and PCA analysis showed an inverse relationship between delta and alpha power during development. Posterior regions and lower frequency rhythms seem to mature earlier than other regions and frequencies.
Evaporation suppression from water reservoirs: Efficiency considerations of partial covers
Authors: Assouline S. , Narkis K. , Or D.
Published: July 2011

Reservoirs enhance availability and temporal stability of water resources, however, water losses due to evaporation may significantly reduce their operational efficiency. Studies have evaluated the efficacy of various types of chemical or physical evaporation barriers often on a qualitative basis. Certain design and maintenance advantages are offered by self‐assembling modular floating covers especially for large reservoir surfaces. Evidence suggests that evaporation suppression efficiency of these floating covers is not proportional to the covered surface fraction. Capitalizing on recent experimental results carried out on small vessels, we show that evaporation suppression efficiency of floating covers in much larger reservoirs (3 to 5 order of magnitude in volume) is proportional to the square root of open area. Thermal effects of evaporation from open and partially covered surfaces on surface water temperature are proportional to evaporation rate and thus provide a potential mean for real‐time monitoring of cover performance. Floating covers seem to suppress evaporation more effectively than other suspended evaporation barriers. For a fixed covered surface fraction, larger “holes” suppress evaporation more efficiently than many smaller and distributed openings. The concepts and relationships developed in this study provide quantitative means for engineering design and economical evaluation of evaporative barriers for water reservoirs in terms of cover geometry and water saving efficiency.
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

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.
Saliency Processing and Obesity: A Preliminary Imaging Study of the Stop Signal Task
Authors: Hendrick Olivia M. , Luo Xi , Zhang Sheng , Li Chiang‐Shan R.
Published: June 2011

Obesity has been associated with altered cerebral functions including cognitive control. The stop signal task (SST) has been widely used to study cognitive control by producing high conflict stop trials among many low conflict go trials. Contrasting these stop trials with go trials provides a measure of saliency processing and response inhibition. By comparing functional magnetic resonance images of obese (BMI >30) and lean (BMI <22) females performing the SST, we observed differences in regional brain activations despite similar behavioral performance between groups. Specifically, lean females had greater activations in the insula, inferior parietal cortex, cuneus, and supplementary motor area than obese females during stop as compared to go trials. This difference was caused by diminished brain activations in obese females in stop as compared to go trials. Furthermore, the brain activations in these regions inversely correlated to BMI across subjects. These preliminary findings suggest altered neural processes of cognitive control in obesity.
Toward an Early Marker of Metabolic Dysfunction: Omentin‐1 in Prepubertal Children
Authors: Prats‐Puig Anna , Bassols Judit , Bargalló Eva , Mas‐Parareda Marta , Ribot Rosa , Soriano‐Rodríguez Pilar , Berengüí Àngela , Díaz Marta , de Zegher Francis , Ibánez Lourdes , López‐Bermejo Abel
Published: June 2011

Omentin‐1 is a recently recognized adipokine primarily originating in visceral adipose tissue. We posited that circulating omentin‐1 could be an early marker of metabolic dysfunction. To this end, we examined the associations between circulating omentin‐1, body fat (bioelectric impedance), an endocrine‐metabolic profile (homeostasis model assessment for insulin resistance (HOMAIR), serum lipids, high‐molecular‐weight (HMW) adiponectin and blood pressure (BP)) and family history of obesity and diabetes in asymptomatic prepubertal children (n = 161; 77 boys and 84 girls; age 7 ± 1 year) with a normal distribution of height and weight. Increased circulating omentin‐1 was associated with a poorer metabolic profile, with relatively higher HOMAIR, fasting triacylglycerol, BP and familial prevalence of diabetes (all P < 0.005 to P < 0.0001), and relatively lower fraction of HMW adiponectin (P < 0.005), whereas no relationship was found with body weight or fat or with family history of obesity. All these associations were independent of age, gender and fat mass. In conclusion, circulating omentin‐1 may become a marker of metabolic dysfunction integrating insulin sensitivity, markers of adipose‐tissue metabolism and BP as early as in prepubertal childhood.
Reduced dimension discrete variable representation study of cis–trans isomerization in the S1 state of C2H2
Authors: Baraban J. H. , Beck A. R. , Steeves A. H. , Stanton J. F. , Field R. W.
Published: June 2011

Isomerization between the cis and trans conformers of the S1 state of acetylene is studied using a reduced dimension discrete variable representation (DVR) calculation. Existing DVR techniques are combined with a high accuracy potential energy surface and a kinetic energy operator derived from \documentclass[12pt]{minimal}\begin{document}$\mathbf {FG}$\end{document}FG theory to yield an effective but simple Hamiltonian for treating large amplitude motions. The spectroscopic signatures of the S1 isomerization are discussed, with emphasis on the vibrational aspects. The presence of a low barrier to isomerization causes distortion of the trans vibrational level structure and the appearance of nominally electronically forbidden \documentclass[12pt]{minimal}\begin{document}$\tilde{A}\ ^{1}A_{2}\leftarrow \tilde{X}\ ^{1}\Sigma _{g}^{+}$\end{document}Ã1A2←X̃1Σg+ transitions to vibrational levels of the cis conformer. Both of these effects are modeled in agreement with experimental results, and the underlying mechanisms of tunneling and state mixing are elucidated by use of the calculated vibrational wavefunctions.
High-throughput size-based rare cell enrichment using microscale vortices
Authors: Hur Soojung Claire , Mach Albert J. , Di Carlo Dino
Published: June 2011

Cell isolation in designated regions or from heterogeneous samples is often required for many microfluidic cell-based assays. However, current techniques have either limited throughput or are incapable of viable off-chip collection. We present an innovative approach, allowing high-throughput and label-free cell isolation and enrichment from heterogeneous solution using cell size as a biomarker. The approach utilizes the irreversible migration of particles into microscale vortices, developed in parallel expansion-contraction trapping reservoirs, as the cell isolation mechanism. We empirically determined the critical particle/cell diameter Dcrt and the operational flow rate above which trapping of cells/particles in microvortices is initiated. Using this approach we successfully separated larger cancer cells spiked in blood from the smaller blood cells with processing rates as high as 7.5×106 cells/s. Viable long-term culture was established using cells collected off-chip, suggesting that the proposed technique would be useful for clinical and research applications in which in vitro culture is often desired. The presented technology improves on current technology by enriching cells based on size without clogging mechanical filters, employing only a simple single-layered microfluidic device and processing cell solutions at the ml/min scale.
Shrink-film microfluidic education modules: Complete devices within minutes
Authors: Nguyen Diep , McLane Jolie , Lew Valerie , Pegan Jonathan , Khine Michelle
Published: June 2011

As advances in microfluidics continue to make contributions to diagnostics and life sciences, broader awareness of this expanding field becomes necessary. By leveraging low-cost microfabrication techniques that require no capital equipment or infrastructure, simple, accessible, and effective educational modules can be made available for a broad range of educational needs from middle school demonstrations to college laboratory classes. These modules demonstrate key microfluidic concepts such as diffusion and separation as well as “laboratory on-chip” applications including chemical reactions and biological assays. These modules are intended to provide an interdisciplinary hands-on experience, including chip design, fabrication of functional devices, and experiments at the microscale. Consequently, students will be able to conceptualize physics at small scales, gain experience in computer-aided design and microfabrication, and perform experiments—all in the context of addressing real-world challenges by making their own lab-on-chip devices.
Data on the Velocity Slip and Temperature Jump on a Gas-Solid Interface
Authors: Sharipov Felix
Published: June 2011

The present review is dedicated to the velocity slip and temperature jump coefficients applied to modeling of gas flows. Such coefficients are used when a moderate gas rarefaction must be taken into account. In this case, calculations of gas flows can be performed on the basis of continuum mechanics equations applying the velocity slip and temperature jump boundary conditions. Thus, the velocity slip and temperature jump coefficients have the same importance in gas dynamics as the transport coefficients such as viscosity, thermal conductivity, and diffusion coefficients. A critical analysis of theoretical and experimental data on the slip and jump coefficients available in the open literature is presented in an accessible form so that it can be easily understandable for nonspecialists in rarefied gas dynamics. The most reliable results are selected and tabulated. The results cover a single gas with the complete and noncomplete accommodation on a solid surface, gaseous mixtures, and polyatomic gases. Many examples of applications of the slip and jump boundary conditions are given. The review will be useful as a reference for mathematicians, physicists, and engineers dealing with flows of moderately rarefied gases.
q
2-Kampé de Fériet series and sums of continuous dual q±2-Hahn polynomials
Authors: Gade R. M.
Published: June 2011

Two types of bilinear sums involving continuous dual q2- and q−2-Hahn polynomials with a particular choice of parameters are identified with bilinear sums of balanced basic hypergeometric 2ϕ2-series. A symmetry relation with respect to the eigenvalues of the polynomials is established for the sum τ(q2r, z) depending on two further complex parameters r and z. An explicit expression as a linear combination of four q2-Kampé de Fériet series is obtained for a bilateral bilinear sum of continuous dual q±2-Hahn polynomials. For generic parameters, application of the symmetry relation allows to describe the sum τ(q2r, z) in terms of eight q2-Kampé de Fériet series. Special cases include partial derivatives of the latter. Five term recurrence relations for τ(q2r, z) can be derived with respect to each of its parameters. Considerable simplifications are observed at z = −1 or z = q±1, where the sum τ(q2r, z) is essentially given by very well poised balanced 8W7-series with base q4 or q.
Neoclassical transport and plasma mode damping caused by collisionless scattering across an asymmetric separatrix
Authors: Dubin Daniel H. E. , Tsidulko Yu. A.
Published: June 2011

Plasma loss due to apparatus asymmetries is a ubiquitous phenomenon in magnetic plasma confinement. When the plasma equilibrium has locally-trapped particle populations partitioned by a separatrix from one another and from passing particles, the asymmetry transport is enhanced. The trapped and passing particle populations react differently to the asymmetries, leading to the standard 1/ν and ν transport regimes of superbanana orbit theory as particles collisionally scatter from one orbit type to another. However, when the separatrix is itself asymmetric, particles can collisionlessly transit from trapped to passing and back, leading to the enhanced diffusion and mobility that is calculated here. The effect of this collisionless scattering across an asymmetric separatrix on the damping rate of trapped particle diocotron modes is also considered.
Temperature and hydrostatic pressure effects on the binding energy of magnetoexcitons bound to ionized-donor impurities in GaAs/AlxGa1−xAs quantum wells
Authors: Vivas-Moreno J. J. , Mejía-Salazar J. R. , Porras-Montenegro N.
Published: June 2011

We have studied the quantum confinement, applied hydrostatic pressure, and temperature dependence of the binding energy of a magnetoexciton bound to a ionized-donor impurity in GaAs/Ga1-xAlxAs quantum wells, taking into account the spin-orbit coupling between the (Γ7v,Γ8v) and (Γ7c,Γ8c) multiplets, including the Al concentration, temperature, and applied hydrostatic pressure dependence on the electron effective-mass me(P,T,x) and the Landé ge(P,T,x) factor by using the well known five-level k · p theory. We have found that the binding energy Eb increases with the strong geometrical confinement, as well as with the growth-direction applied magnetic field. The presence of the ionized-donor impurity clearly increases the heavy-hole exciton binding energy. The quantum confinement, in part determined by the height of the barrier potential-well, i.e., by the Al concentration and the hydrostatic pressure, contributes to enhance the binding energy. Also, we found that the exciton binding energy increases with temperature due to the different temperature band-gap dependence of the well and barrier regions, which conduces to a net increasing of the potential barrier. Also, we have obtained a good agreement with previous theoretical and experimental findings. We hope the present work must be taken into account for the understanding of experimental reports and for the design of optoelectronic devices with multiple technological purposes.
Time-resolved photoluminescence of lithographically defined quantum dots fabricated by electron beam lithography and wet chemical etching
Authors: Verma V. B. , Stevens Martin J. , Silverman K. L. , Dias N. L. , Garg A. , Coleman J. J. , Mirin R. P.
Published: June 2011

We measure the time-resolved photoluminescence characteristics of a novel type of lithographically patterned quantum dot fabricated by electron beam lithography, wet chemical etching, and overgrowth of the barrier layers by metalorganic chemical vapor deposition.We find that the quantum dot (QD) photoluminescence exhibits a bi-exponential decay that we explain in terms of the fast capture of carriers by defect states followed by a slower radiative relaxation process. We also perform a systematic investigation of the rise time and decay time as a function of the QD density, size, and temperature. These measurements indicate that the carrier capture process in this type of QD is limited by carrier drift within the GaAs barrier material.
Low-noise high-performance current controllers for quantum cascade lasers
Authors: Taubman Matthew S.
Published: June 2011

Quantum cascade lasers have ushered in a new era of enhanced capability for chemical sensing. The higher current and voltage demands of these devices over their laser diode counterparts have also ushered in the demand for more capable drive electronics. The current-sensitivity and high frequency response of these devices have continued the desire for low noise, stability, and agility enjoyed by the laser diode community for many years. This article addresses the issue of maintaining these characteristics at the currents and voltages required, and presents example performance of current controllers developed by the author at Pacific Northwest National Laboratory, achieving output currents up to 2 A and compliance voltages of 15 V, with noise levels close to the Johnson noise of the internal resistors, typically a few \documentclass[12pt]{minimal}\begin{document}$\rm {nA/\sqrt{Hz}}$\end{document} nA / Hz . Rapid full-depth current modulation up to 100 kHz is also demonstrated.
A general formulation for the efficient evaluation of n-electron integrals over products of Gaussian charge distributions with Gaussian geminal functions
Authors: Komornicki Andrew , King Harry F.
Published: June 2011

In this work, we present a general formulation for the evaluation of many-electron integrals which arise when traditional one particle expansions are augmented with explicitly correlated Gaussian geminal functions. The integrand is expressed as a product of charge distributions, one for each electron, multiplied by one or more Gaussian geminal factors. Our formulation begins by focusing on the quadratic form that arises in the general n-electron integral. Using the Rys polynomial method for the evaluation of potential energy integrals, we derive a general formula for the evaluation of any n-electron integral. This general expression contains four parameters ω, θ, v, and h, which can be evaluated by an examination of the general quadratic form. Our analysis contains general expressions for any n-electron integral over s-type functions as well as the recursion needed to build up arbitrary angular momentum. The general recursion relation requires at most n + 1 terms for any n-electron integral. To illustrate the general method, we develop explicit expressions for the evaluation of two, three, and four particle electron repulsion integrals as well as two and three particle overlap and nuclear attraction integrals. We conclude our exposition with a discussion of a preliminary computational implementation as well as general computational requirements. Implementation on parallel computers is briefly discussed.
Qplus AFM driven nanostencil
Authors: Grévin B. , Fakir M. , Hayton J. , Brun M. , Demadrille R. , Faure-Vincent J.
Published: June 2011

We describe the development of a novel setup, in which large stencils with suspended silicon nitride membranes are combined with atomic force microscopy (AFM) regulation by using tuning forks. This system offers the possibility to perform separate AFM and nanostencil operations, as well as combined modes when using stencil chips with integrated tips. The flexibility and performances are demonstrated through a series of examples, including wide AFM scans in closed loop mode, probe positioning repeatability of a few tens of nanometer, simultaneous evaporation of large (several hundred of micron square) and nanoscopic metals and fullerene patterns in static, multistep, and dynamic modes. This approach paves the way for further developments, as it fully combines the advantages of conventional stenciling with the ones of an AFM driven shadow mask.
Vacancy-induced intrinsic d ferromagnetism and photoluminescence in potassium doped ZnO nanowires
Authors: Ghosh S. , Khan Gobinda Gopal , Das Bipul , Mandal K.
Published: June 2011

Cation vacancy-induced d0 room temperature ferromagnetism was observed in nonmagnetic potassium (K) doped ZnO nanowires (NWs) synthesized within the pores of the anodic aluminum oxide template. The ferromagnetic signature was found to be significantly enhanced in the K-doped ZnO NWs with respect to the pristine ZnO NWs. The photoluminescence studies clearly indicated the presence of a large concentration of zinc vacancies in the K-doped ZnO NWs. An interesting correlation between the saturation magnetization and green luminescence intensity with the increase of K-doping has suggested that the magnetic moment originates due to Zn vacancy defects. It is expected that the incorporation of K-related defects at the Zn site might promote the formation of zinc vacancies in the system and introduce holes to stabilize the hole-mediated room-temperature ferromagnetism. For the doped ZnO NWs the ferromagnetic response was found to be a maximum at an optimum K-concentration of 4 at. %. This study demonstrates that the ferromagnetism in ZnO can be tuned by controlling the cation vacancy-defects with the proper dopant in the host semiconductors.
Simulation of particle velocity in a laser-produced tin plasma extreme ultraviolet source
Authors: Masnavi Majid , Nakajima Mitsuo , Horioka Kazuhiko , Araghy Homaira Parchamy , Endo Akira
Published: June 2011

In connection with fast heating in a laser produced plasma (LPP) extreme ultraviolet (EUV) source, the superheating behavior of bulk tin (Sn) at high heating rates is investigated. A constant temperature and pressure molecular dynamics simulation using modified Lennard-Jones and Coulomb potentials suitable for studying the liquid structure of Sn is employed in order to derive the caloric curves of the solid and liquid phases. The results have shown transient effects on the phase transitions. Superheating is observed during the melting and vaporizing processes. The velocity distribution of Sn particles against typical laser fluence in a LPP EUV light source has been numerically investigated using a simplified method including a one-dimensional, two-temperature, molecular dynamics, and steady-state ionization model. In the framework of our model, it was found that ejected Sn particles have a maximum velocity on the order of 10 to 40 km/s in plasma created using a nanosecond pre-pulse neodymium-doped yttrium aluminum garnet (Nd:YAG, 1.06 μm) laser in EUV lithography experiments.
Dispersion equation and eigenvalues for the Zakharov-Shabat system using spectral parameter power series
Authors: Kravchenko Vladislav V. , Velasco-García Ulises
Published: June 2011

A general solution of the Zakharov-Shabat system with a real valued potential is obtained in terms of spectral parameter power series. It is used for deriving a dispersion (characteristic) equation for the Zakharov-Shabat eigenvalue problem with a compactly supported potential. Due to its convenient form the dispersion equation lends itself to numerical solution providing a simple and accurate numerical method for solving the Zakharov-Shabat eigenvalue problem.