bluuebunny/crossref_metadata_2025_split huggingface dataset:
Density functional study of the phenylethyl + O2 reaction: Kinetic analysis for the low‐temperature autoignition of ethylbenzenes
Authors: Murakami Yoshinori , Oguchi Tatsuo , Hashimoto Kohtaro , Nakamura Akihiro , Sakai Yasuyuki , Ando Hiromitsu 
Published: November 2011

AbstractQuantum chemical calculations at the CBS‐QB3 level of theory have been carried out to investigate the potential energy surfaces for the reactions of α‐ and β‐phenylethyl radicals with molecular oxygen. For the α‐phenylethyl + O2 reaction, all of the transition states for the isomerization reactions of α‐phenylethylperoxy radicals were positioned above the total energy of the reactants of α‐phenylethyl + O2. For the β‐phenylethyl + O2 reaction, on the other hand, most of the transition states were positioned below the total energy of the reactants of β‐phenylethyl + O2. The RRKM rate constant analysis revealed that the backward reaction forming α‐phenylethyl + O2 was dominant in the α‐phenylethyl radicals + O2 reaction system at the temperature range between 300 and 1500 K, whereas the reaction pathway forming cyclic O2 structures (5b) was dominant in the β‐phenylethyl radicals + O2 reaction system at the same temperature range. In the reactions of both α‐ and β‐phenylethyl radicals with molecular oxygen, the HO2 elimination reaction channels became more and more important when the temperature increased up to around 1000 K. Further decomposition channels of the cyclic O2 structures (5b) were investigated using the density functional B3LYP theories and found that all of these decomposition reactions could proceed without any large activation barriers. The transition state structures forming such cyclic O2 structures in the phenylpropyl + O2 have also been calculated, and it was found that these cyclic O2 structures were one of the major products on the high‐temperature reactions of β‐ and γ‐phenylpropyl radicals with molecular oxygen. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Spin–orbit absorption spectroscopy of transition metal hydrides: A TD‐DFT and MS‐CASPT2 study of HM(CO)5(M = Mn, Re)
Authors: Brahim Houari , Daniel Chantal , Rahmouni Ali 
Published: November 2011

AbstractThe spin–orbit (SO) effects on the absorption spectra of HMn(CO)5and HRe(CO)5have been studied by means of ab initio multistate complete active space perturbation second order (MS‐CASPT2) and time‐dependent density functional theory (DFT) calculations. For both molecules and in contrast to the experimental spectra, the spin‐free theoretical absorption spectra differ significantly, especially in the region of the intense band observed at 47,000 cm−1. The main features of the lowest and highest parts of the absorption spectra are well reproduced making a reasonable assignment of the bands observed at 34,500 and 51,300 cm−1for HMn(CO)5and 37,000 and 50,630 cm−1for HRe(CO)5. Whereas, the lowest band of HMn(CO)5has a significant metal‐centered (MC) character, the band centered around 37,000 cm−1in HRe(CO)5corresponds to nearly pure metal‐to‐ligand‐charge‐transfer (MLCT) states. The intense bands observed above 48,000 cm−1in both complexes have mixed character with MLCT, sigma bond to ligand charge transfer, sigma bond to sigma bond charge transfer, and metal to sigma bond charge transfer contributions, which may vary as a function of the level of calculation (DFT, MS‐CASPT2, SO). This is attributed to the ability of the method at describing electronic correlation effects in various types of excited states in a balanced way. The SO absorption spectra are more realistic for both molecules with a red shift of the start of the absorption and a broadening of the bands due to a large mixing between the singlet–triplet states and an increase of the density of electronic states contributing to the absorption. This red shift is more important in HMn(CO)5than in HRe(CO)5due to the MC contribution to the lowest states in first‐row transition metal complexes. Our calculations point to the presence of an absorption of intermediate intensity, not observed experimentally, around 40,000–42,000 cm−1, mostly of MLCT character. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012
Photoinduced Silver Nanoparticles/Nanorings on Plasmid DNA Scaffolds
Authors: Liu Jianhua , Zhang Xiaoliang , Yu Mei , Li Songmei , Zhang Jindan 
Published: November 2011

AbstractBiological scaffolds are being actively explored for the synthesis of nanomaterials with novel structures and unexpected properties. Toroidal plasmid DNA separated from the Bacillus host is applied as a sacrificial mold for the synthesis of silver nanoparticles and nanorings. The photoirradiation method is applied to reduce AgI on the plasmid. The nanoparticles are obtained by varying the concentration of the AgI ion solution and the exposure time of the plasmid–AgI complex under UV light at 254 nm and room temperature. It is found that the plasmid serves not only as a template but also as a reductant to drive the silver nucleation and deposition. The resulting nanoparticles have a face‐centered cubic (fcc) crystal structure and 20–30 nm average diameter. The detailed mechanism is discussed, and other metals or alloys could also be synthesized with this method.
Electron‐Induced Dynamics of Heptathioether β‐Cyclodextrin Molecules
Authors: Kumar Avijit , Heimbuch René , Wimbush Kim S. , Ateşçi Hasan , Acun Adil , Reinhoudt David N. , Velders Aldrik H. , Zandvliet Harold J. W. 
Published: November 2011

AbstractVariable‐temperature scanning tunneling microscopy (STM) and spectroscopy (STS) measurements are performed on heptathioether β‐cyclodextrin (β‐CD) self‐assembled monolayers (SAMs) on Au. The β‐CD molecules exhibit very rich dynamical behavior, which is not apparent in ensemble‐averaged studies. The dynamics are reflected in the tunneling current–time traces, which are recorded with the STM feedback loop disabled. The dynamics are temperature independent, but increase with increasing tunneling current and sample bias, thus indicating that the conformational changes of the β‐CD molecules are induced by electrons that tunnel inelastically. Even for sample biases as low as 10 mV, well‐defined levels are observed in the tunneling current–time traces. These jumps are attributed to the excitations of the molecular vibration of the macrocyclic β‐CD molecule. The results are of great importance for a proper understanding of transport measurements in SAMs.
Measurement of spiral artery jets: general principles and differences observed in small‐for‐gestational‐age pregnancies
Authors: Collins S. L. , Birks J. S. , Stevenson G. N. , Papageorghiou A. T. , Noble J. A. , Impey L. 
Published: November 2011

AbstractObjectiveTo investigate whether the jets of blood from the mouths of the spiral arteries could be measured reliably, as well as their relationship with the uterine artery (UtA) and any differences in small‐for‐gestational‐age (SGA) pregnancies.MethodsParticipants underwent serial ultrasound scans, from 11 weeks' gestation. Pulsatility index (PI) and resistance index (RI) of jets into the intervillous space (IVS) and UtA were recorded at every visit. Intra‐ and interobserver variability studies were performed. Customized birth weight centiles were calculated and SGA was defined as < 10th centile. Linear mixed model analysis was used to allow for the longitudinal nature of the data.ResultsSixty‐six women were recruited; 58 remained normotensive and delivered at term. Of these, six women delivered SGA newborns and 52 delivered appropriate‐for‐gestational‐age newborns. All had pulsatile jets until 20 weeks' gestation. The PI and RI of the jets decreased with advancing gestation, following a trend similar to that of the UtAs. There was no correlation between the jets and UtA waveforms when gestational age was controlled for. For intraobserver variability the intraclass correlation coefficient was 0.9. The interobserver study showed no significant difference between the observers. Mixed model analysis demonstrated that PI and RI of jets were different in SGA pregnancies (P < 0.06). This difference was not seen for the UtAs (P = 0.8).ConclusionThis technique enables examination of characteristics of the jets of blood flowing from spiral arteries into the IVS. It is both precise and reproducible, with biologically plausible results. Further work is required to assess differences in pregnancies with adverse outcomes. Copyright © 2012 ISUOG. Published by John Wiley & Sons, Ltd.
Estimated weight centile as a predictor of perinatal outcome in small‐for‐gestational‐age pregnancies with normal fetal and maternal Doppler indices
Authors: Savchev S. , Figueras F. , Cruz‐Martinez R. , Illa M. , Botet F. , Gratacos E. 
Published: November 2011

AbstractObjectiveTo evaluate the risk of adverse perinatal outcome according to estimated fetal weight (EFW) in a cohort of term small‐for‐gestational‐age (SGA) pregnancies with normal umbilical, fetal middle cerebral and maternal uterine artery Doppler indices.MethodsA cohort of 132 term SGA fetuses with normal umbilical artery pulsatility index (PI), mean uterine artery PI and cerebroplacental ratio was compared to a control group of 132 appropriate‐for‐gestational‐age babies, matched by gestational age at delivery. The capacity of the EFW percentile to predict Cesarean delivery, Cesarean delivery for non‐reassuring fetal status (NRFS), neonatal acidosis and days of neonatal hospitalization was analyzed.ResultsAs a whole, SGA fetuses with normal Doppler findings did not show a statistically significant difference for intrapartum Cesarean delivery (22.0 vs. 15.9%; P = 0.21) and neonatal acidosis (3.3 vs. 1.5%; P = 0.30), but had significantly higher risk for Cesarean delivery for NRFS (15.9 vs. 5.3%; P < 0.01) and longer neonatal hospitalization (1.39 vs. 0.87 days; P < 0.05) than did controls. SGA fetuses with EFW < 3rd centile had a significantly higher incidence of intrapartum Cesarean delivery (30.0 vs. 15.3%; P = 0.04), Cesarean delivery for NRFS (25.0 vs. 8.3%; P < 0.01) and longer neonatal hospitalization (2.0 vs. 0.9 days; P < 0.01) than those with EFW ≥ 3rd centile. SGA cases with EFW ≥ 3rd centile had perinatal outcomes similar to those of controls with normal EFW.ConclusionAmong SGA fetuses with normal placental and cerebral Doppler ultrasound findings, EFW < 3rd centile discriminates between those with a higher risk for adverse perinatal outcome and those with outcomes similar to those of normally grown fetuses. Copyright © 2012 ISUOG. Published by John Wiley & Sons, Ltd.
Excited state coupled cluster methods
Authors: Sneskov Kristian , Christiansen Ove 
Published: November 2011

AbstractWe review coupled cluster (CC) theory for electronically excited states. We outline the basics of a CC response theory framework that allows the transfer of the attractive accuracy and convergence properties associated with CC methods over to the calculation of electronic excitation energies and properties. Key factors affecting the accuracy of CC excitation energy calculations are discussed as are some of the key CC models in this field. To aid both the practitioner as well as the developer of CC excited state methods, we also briefly discuss the key computational steps in a working CC response implementation. Approaches aimed at extending the application range of CC excited state methods either in terms of molecular size and phenomena or in terms of environment (solution and proteins) are also discussed. © 2011 John Wiley & Sons, Ltd.This article is categorized under:

Electronic Structure Theory > Ab Initio Electronic Structure Methods
Fibrodysplasia ossificans progressiva: a human genetic disorder of extraskeletal bone formation, or—how does one tissue become another?
Authors: Shore Eileen M. 
Published: November 2011

AbstractFibrodysplasia ossificans progressiva (FOP) is a rare human genetic disease in which de novo osteogenesis—a developmental process occurring during embryonic skeletal formation—is induced aberrantly and progressively beginning during early childhood in soft connective tissues. Episodic initiation of spontaneous bone‐forming lesions occurs over time, affecting a generally predictable sequence of body locations following a pattern similar to that of the developing embryonic skeleton. The heterotopic (extraskeletal) bone formation in FOP can also be induced by connective tissue injury. At the tissue level, an initial tissue degradation phase is followed by a tissue formation phase during which soft connective tissues are replaced by bone tissue through endochondral osteogenesis. This extraskeletal bone is physiologically normal and develops through the same series of tissue differentiation events that occur during normal embryonic skeletal development. The underlying genetic mutation in FOP alters the signals that regulate induction of cell differentiation leading to bone formation. In addition to postnatal heterotopic ossification, FOP patients show specific malformations of skeletal elements indicating effects on bone formation during embryonic development as well. Nearly all cases of FOP are caused by the identical mutation in theACVR1gene that causes a single amino acid substitution, R206H, in the bone morphogenetic protein (BMP) type I receptor ACVR1 (formerly known as ALK2). This mutation causes mild constitutive activation of the BMP signaling pathway and identifies ACVR1 as a key regulator of cell fate decisions and bone formation, providing opportunities to investigate previously unrecognized functions for this receptor during tissue development and homeostasis.WIREs Dev Biol2012, 1:153–165. doi: 10.1002/wdev.9This article is categorized under:Signaling Pathways > Cell Fate SignalingVertebrate Organogenesis > Musculoskeletal and VascularBirth Defects > Organ Anomalies
White‐tailed deer age ratios as herd management and predator impact measures in pennsylvania
Authors: Rosenberry Christopher S. , Norton Andrew S. , Diefenbach Duane R. , Fleegle Jeannine T. , Wallingford Bret D. 
Published: November 2011

AbstractA review of the Pennsylvania Game Commission's (PGC) deer management program and public concern about predator impacts on deer (Odocoileus virginianus) populations compelled the PGC to investigate the role of age ratios in developing management recommendations. Age ratios, such as proportion of juveniles in the antlerless harvest, may provide an index to population productivity and predator impacts. We estimated proportion of juveniles in the antlerless harvest from hunter‐killed deer, population trends using the Pennsylvania (USA) sex–age–kill model, and reproduction from road‐killed females. Using these estimates and a simulation model, we concluded that no single age‐ratio value would serve as a reliable measure of population status. Wildlife Management Unit‐specific trends in proportion of juveniles in the antlerless harvest and population trends provided the most relevant management information. We also provide an example decision chart to guide management actions in response to declining age ratios in the harvest. Although predator management activities and juvenile survival studies are often desired by the public, our decision‐chart example indicated a number of deer management options exist before investing resources in predator management activities and juvenile survival studies. Published 2011. This article is a U.S. Government work and is in the public domain in the USA.
Validity of hunter surveys for daily effort and deer sightings in Vermont
Authors: Haskell Shawn P. 
Published: November 2011

AbstractWildlife managers of harvested big game species, such as white‐tailed deer (Odocoileus virginianus), often rely on indices of abundance to monitor population trends and to estimate relative abundance among management units within a jurisdictional unit. Reliable estimates of hunters' hunting effort, harvest, and deer sightings can be used for estimates of relative abundance or population size by catch‐per‐unit‐effort models. I used likelihood‐based information‐theoretic evidence to show that random‐mailing surveys of licensed hunters in Vermont, USA, provided reliable knowledge regarding 1) daily hunter effort, and 2) deer sightings as a convenience index of abundance, during identically structured 16‐day antlered‐deer‐only rifle seasons in mid–late November, 2000–2009. As a covariate explaining daily probability of capture in a harvest‐based catch‐effort multinomial‐likelihood removal model, within‐year daily hunter‐effort data outperformed a larger data set pooled across years, suggesting that within‐year data captured information regarding variability of daily hunter effort among years. Two independent indices of relative abundance that were hunter sighting rates of deer and results of the harvest‐based removal models were well‐correlated at the regional level (n = 60, r2 = 0.74, P ≤ 0.001). Vermont's deer management program uses estimates of relative deer abundance from survey data of hunter effort and deer sightings to help prescribe annual antlerless deer harvests at the regional level, and lesser spatial extents, within its jurisdiction. Other states may find such data similarly valid and useful. © 2011 The Wildlife Society.
Amputation du gland au cours de la circoncision et réimplantation : à propos d’un cas et revue de la littérature
Authors: Diabaté I. , Kouka S. C. N. 
Published: November 2011

Résumé
L’amputation du gland au cours de la circoncision est une complication tragique dont la responsabilité incombe à l’opérateur. Le traitement de référence de cette lésion repose sur la réimplantation microchirurgicale par anastomose vasculaire et nerveuse. Nous rapportons un nouveau cas d’amputation totale du gland d’un enfant de six ans à la suite d’une circoncision et dont la réimplantation a été faite dans l’heure suivant l’accident, sans anastomose microchirurgicale. Avec un recul de plus de sept mois, le résultat obtenu a été jugé bon sur le plan urinaire et érectile de même que sur le plan de la sensibilité et de l’aspect cosmétique du gland.
Les torsions du cordon spermatique chez l’adulte au CHU Yalgado Ouédraogo de Ouagadougou
Authors: Kaboré F. A. , Zango B. , Yaméogo C. , Sanou A. , Kirakoya B. , Traoré S. S. 
Published: November 2011

Résumé

Objectif
Étudier les aspects épidémiologique, diagnostique et thérapeutique de la torsion du cordon spermatique (TCS) chez des sujets adultes de plus de 15 ans.

Matériel et méthodes
Étude rétrospective descriptive du 1er janvier 2004 au 30 juin 2010 menée dans les services d’urologie et des urgences de chirurgie viscérale du CHU Yalgado-Ouédraogo de Ouagadougou (Burkina Faso). Nous avons colligé 51 dossiers médicaux de tous les patients qui ont été reçus pour suspicion de TCS durant la période d’étude.

Résultats
La TCS était confirmée chez 40 patients (78,4%) à la scrototomie exploratrice. L’âge moyen des patients était de 26 ans (extrêmes de 16 et 55 ans). Le délai moyen de consultation était de 24,6 heures et 84,3 % des patients avaient consulté après la sixième heure. La tuméfaction de l’hémibourse et l’ascension testiculaire étaient les signes physiques dominants. Une orchidectomie a été réalisée chez 22 patients (55 %). Les suites opératoires étaient simples chez tous les patients avec une durée moyenne d’hospitalisation de 4,3 jours (extrêmes de deux et sept jours).

Conclusions
Notre série est marquée par une forte proportion d’orchidectomie. Des actions de sensibilisation des populations doivent être menées afin qu’elles consultent rapidement devant tout tableau de bourse aiguë douloureuse.
Paternal involvement in Multisystemic Therapy: Effects on adolescent outcomes and maternal depression
Authors: Gervan Shannon , Granic Isabela , Solomon Tracy , Blokland Kirsten , Ferguson Bruce 
Published: November 2011

ABSTRACTThe association between paternal involvement in therapy, adolescent outcomes and maternal depression was examined within the context of Multisystemic Therapy (MST), an empirically supported, family‐ and community‐based treatment for antisocial adolescents. Ninety‐nine families were recruited from five mental health agencies providing MST. We compared families with paternal involvement in therapy (PIT) to families with no paternal involvement in therapy (NPIT) in pre‐post change in adolescents’ externalizing and internalizing behaviours and also in maternal depression. There was a significant reduction in both groups in externalizing and internalizing behaviours. However, the magnitude of improvement was significantly greater for the PIT families. Both groups saw a significant reduction in maternal depression but no significant group differences were found. Results suggest that if possible, paternal figures should be encouraged to actively participate in therapy, as adolescents outcomes are enhanced when mothers and paternal figures participate in MST together.
Semi‐transparency, dealership market, and foreign exchange market quality
Authors: Ding Liang , Zou Hao , Addona Vittorio 
Published: November 2011

AbstractThis paper examines the effects of a semi‐transparency event, the introduction of the electronic trading system (EBS), on the market quality of a typical dealership market – the FX market. We find that increasing transparency leads to smaller quote disagreement among dealers and higher trading volume, but the beneficial effects are bigger for uninformed dealers than informed dealers. We also find that information efficiency improves overall in the semi‐transparent system; however, informed dealers are found to quote less aggressively in the more transparent market. We conclude that semi‐transparency raises market quality in general, but that it is the uninformed dealers who benefit more from this increased quality.
Impact of polydextrose on the faecal microbiota: a double-blind, crossover, placebo-controlled feeding study in healthy human subjects
Authors: Costabile Adele , Fava Francesca , Röytiö Henna , Forssten Sofia D. , Olli Kaisa , Klievink Judith , Rowland Ian R. , Ouwehand Arthur C. , Rastall Robert A. , Gibson Glenn R. , Walton Gemma E. 
Published: November 2011

In this placebo-controlled, double-blind, crossover human feeding study, the effects of polydextrose (PDX; 8 g/d) on the colonic microbial composition, immune parameters, bowel habits and quality of life were investigated. PDX is a complex glucose oligomer used as a sugar replacer. The main goal of the present study was to identify the microbial groups affected by PDX fermentation in the colon. PDX was shown to significantly increase the known butyrate producerRuminococcus intestinalisand bacteria of theClostridiumclusters I, II and IV. Of the other microbial groups investigated, decreases in the faecalLactobacillus–Enterococcusgroup were demonstrated. Denaturing gel gradient electrophoresis analysis showed that bacterial profiles between PDX and placebo treatments were significantly different. PDX was shown to be slowly degraded in the colon, and the fermentation significantly reduced the genotoxicity of the faecal water. PDX also affected bowel habits of the subjects, as less abdominal discomfort was recorded and there was a trend for less hard and more formed stools during PDX consumption. Furthermore, reduced snacking was observed upon PDX consumption. This study demonstrated the impact of PDX on the colonic microbiota and showed some potential for reducing the risk factors that may be associated with colon cancer initiation.
The Religious Aspect of Labour Ethics in Medieval and Early Modern Russia
Authors: Tarasov Arkadiy E. 
Published: November 2011

SummaryThis article analyses the basic feature that defined Russian labour ethics in medieval and early modern times – its religious aspect. There are two main elements to the subject. First, the role of Eastern Christianity and Church tradition in labour regulations, and second, the realities of everyday life in Russia and the historical peculiarities of the Russian locale, its natural conditions and climatic features, which had an influence on working activity. Until the time of Peter the Great, the labour ethics of the Russian Orthodox Church saw no significant change, and their main content could be defined as an educational process.