bluuebunny/crossref_metadata_2025 huggingface dataset:
Tandem MS and C60 SIMS for the identification and characterization of lipids
Authors: Durairaj Anita , Winograd Nicholas
Published: October 2014

The tandem MS capability of a C60‐Qstar hybrid instrument was utilized for the characterization of glycerophosphocholine (GPC) lipids in positive ion mode SIMS. In general, the tandem MS of lipids is facilitated by cationization or reaction with alkali metal salts. Thus, the lipids were treated with LiTFA salt (lithiation) prior to mass spectrometric analysis. As a result of the sample treatment, cationized lipid molecular ions with lithium adducts were formed and were revealed by mass shifts of 6 Da relative to unreacted species in the SIMS spectra. The lithiated molecular ions of GPCs were then subjected to collision‐induced dissociation (CID) in tandem MS mode. Upon CID, fragments specifying the fatty acid and head group composition of the GPC lipid were generated and could be used for its structural characterization and identification. In addition, a more significant observation was revealed in the time‐of‐flight‐SIMS spectral data of the lithiated GPC. Here, we found that fragmentation was enhanced, and fragment ions similar to those produced by CID were present in the SIMS spectra. The implications of these results are discussed. Copyright © 2014 John Wiley & Sons, Ltd.
Core–Shell Si/C Nanospheres Embedded in Bubble Sheet‐like Carbon Film with Enhanced Performance as Lithium Ion Battery Anodes
Authors: Li Wenyue , Tang Yongbing , Kang Wenpei , Zhang Zhenyu , Yang Xia , Zhu Yu , Zhang Wenjun , Lee Chun‐Sing
Published: October 2014

Due to its high theoretical capacity and low lithium insertion voltage plateau, silicon has been considered one of the most promising anodes for high energy and high power density lithium ion batteries (LIBs). However, its rapid capacity degradation, mainly caused by huge volume changes during lithium insertion/extraction processes, remains a significant challenge to its practical application. Engineering Si anodes with abundant free spaces and stabilizing them by incorporating carbon materials has been found to be effective to address the above problems. Using sodium chloride (NaCl) as a template, bubble sheet‐like carbon film supported core–shell Si/C composites are prepared for the first time by a facile magnesium thermal reduction/glucose carbonization process. The capacity retention achieves up to 93.6% (about 1018 mAh g−1) after 200 cycles at 1 A g−1. The good performance is attributed to synergistic effects of the conductive carbon film and the hollow structure of the core–shell nanospheres, which provide an ideal conductive matrix and buffer spaces for respectively electron transfer and Si expansion during lithiation process. This unique structure decreases the charge transfer resistance and suppresses the cracking/pulverization of Si, leading to the enhanced cycling performance of bubble sheet‐like composite.
The topology of fullerenes
Authors: Schwerdtfeger Peter , Wirz Lukas N , Avery James
Published: October 2014

Fullerenes are carbon molecules that form polyhedral cages. Their bond structures are exactly the planar cubic graphs that have only pentagon and hexagon faces. Strikingly, a number of chemical properties of a fullerene can be derived from its graph structure. A rich mathematics of cubic planar graphs and fullerene graphs has grown since they were studied by Goldberg, Coxeter, and others in the early 20th century, and many mathematical properties of fullerenes have found simple and beautiful solutions. Yet many interesting chemical and mathematical problems in the field remain open. In this paper, we present a general overview of recent topological and graph theoretical developments in fullerene research over the past two decades, describing both solved and open problems. WIREs Comput Mol Sci 2015, 5:96–145. doi: 10.1002/wcms.1207

This article is categorized under:

Structure and Mechanism > Molecular Structures

Computer and Information Science > Chemoinformatics

Computer and Information Science > Computer Algorithms and Programming
An assessment of non‐breeding waterfowl surveys on National Wildlife Refuges in the Central Flyway
Authors: Andersson Kent , Davis Craig A. , Harris Grant , Haukos David A.
Published: October 2014

Many units of the National Wildlife Refuge System (NWRS) in the Central Flyway of the United States were established to conserve and enhance waterfowl populations. Consistent and continuous monitoring of waterfowl abundance on refuges is critical when evaluating the performance of individual refuges as well as the refuge system on a larger scale. It is also essential for providing metrics to determine progress toward established waterfowl use and abundance goals. Despite the considerable resources the U.S. Fish and Wildlife Service spend annually on waterfowl management within the NWRS, the quality of ongoing monitoring efforts outside the breeding season has never been systematically evaluated. We evaluated the quality of historical (1949–2008) waterfowl monitoring data at refuge sites within the Central Flyway during the migration and wintering period (Oct–Mar). Ninety‐six percent of all survey data sets were classified as being of good or fair quality overall. There were, however, some serious issues with the data sets, primarily concerning consistency in survey methodology and temporal survey coverage, as well as lack of coordination among refuges. One‐third of the data sets were collected without the existence of a written survey protocol, creating uncertainty regarding methodological consistency over time. Evaluation of the NWRS's benefits to waterfowl as a whole may be severely hampered by temporally inconsistent survey coverage among and within survey sites. We suggest 7 improvements for future waterfowl surveys that will enhance quality and usability of NWRS survey data. Published 2014. This article is a U.S. Government work and is in the public domain in the USA.
The Correlation between Structure and Color of Iron Oxide‐type Solids, Sustainable Pigments with Gentle Hues
Authors: Reinen Dirk
Published: October 2014

Oxidic solids with hexaccordinate iron(III) appear as colored species only, if charge‐transfer bands are present in the visible region, which originate from transitions, occurring between low‐lying mainly oxygen‐centered electronic states and antibonding, predominantly metal‐3d states. Transitions within the 3d‐shell are expected to be only very weak in intensity, because they are not only parity‐ but also spinforbidden, and hence don't usually contribute signifycantly to the coloration. It is shown by various examples, how one may steer the hue by the aimed manipulation of certain structural and chemical parameters, which effectively alter the location and, in particular, the band‐width of the charge transfer transitions. The spectral properties are compared with those of the isoelectronic hexaoxo‐coordinate manganese(II). The subsequent discussion of the color properties of 3d6‐configured iron(II) in oxidic ligand fields helps to analyze the spectral behavior of mixed‐valence FeII/FeIII solids. The herein additionally observed intervalence bands may lend a specific blue color to the solid, as in the case of Prussion Blue, and possibly also when inspecting the deeply blue coloration of iron gallic ink – the extreme case of a long‐range electronic delocalization being black Fe3O4. Iron is, in mostly oxidic solids, omnipresent on earth and lends characteristic red and yellowish hues with brownish tinges – occasionally even black colors – to the rocks, overwhelming impressions of color compositions, which – as in Armenia, for example – link nature with culture. It is furthermore known in its role in the process of respiration – as the cationic constituent of red haemoglobin – as well as to be the main component of steel, an essential in modern life. Iron and its oxidic solids are sustainable materials and become increasingly important.
Glasgow Prognostic Score Predicts Outcome After Surgical Resection of Gallbladder Cancer
Authors: Shiba Hiroaki , Misawa Takeyuki , Fujiwara Yuki , Futagawa Yasuro , Furukawa Kenei , Haruki Koichiro , Iwase Ryota , Iida Tomonori , Yanaga Katsuhiko
Published: October 2014

Background

Systemic inflammation as evidenced by the Glasgow prognostic score (GPS) predicts cancer‐specific survival in various types of cancer. The aim of this study was to evaluate the significance of GPS in therapeutic outcome after surgical resection of gallbladder cancer.

Methods

The subjects were 51 patients who underwent surgical resection for gallbladder cancer. For the assessment of systemic inflammatory response using the GPS, patients were classified into three groups: patients with normal albumin (≥3.5 g/dl) and normal C‐reactive protein (CRP) (≤1.0 mg/dl) as GPS 0 (n = 38), those with low albumin (<3.5 g/dl) or elevated CRP (>1.0 mg/dl) as GPS 1 (n = 8), and those with low albumin (<3.5 g/dl) and elevated CRP (>1.0 mg/dl) as GPS 2 (n = 5). We retrospectively investigated the relation between patient characteristics including GPS, and disease‐free as well as overall survival.

Results

In disease‐free survival, advanced tumor stage based on pathology (p = 0.006), positive lymph node metastasis (p = 0.001), and GPS 1 or 2 (p = 0.006) were independent predictors of cancer recurrence in multivariate analysis. In overall survival, positive lymph node metastasis (p = 0.002) and GPS 1 or 2 (p = 0.032) were independent predictors of poor patient outcome in multivariate analyses.

Conclusion

The GPS in patients with gallbladder cancer is an independent prognostic predictor after surgical resection.
Ethical requirement and financial interest: a literature review on socially responsible investing
Authors: von Wallis Miriam , Klein Christian
Published: October 2014

This paper provides an overview of the status quo in socially responsible investing (SRI) literature. We outline motives, history, and current best practice of SRI. We also provide a thorough analysis of a wide set of studies that cover two key topics in this field: the first research objective is to determine the relative performance of SRI vehicles in comparison to their conventional benchmarks. Our meta-analysis shows that most research studies find that socially responsible (SR) investments perform equal to conventional investments, but these findings are challenged by contradictory results from other studies. The second objective is to analyze SR behavior’s effects on a company’s financial results. We cover the period between 1986 and 2012. This paper provides future researchers with a well-documented and structured overview of the existing literature on SRI, thereby identifying gaps that might be closed by future research.
Planificación estratégica y niveles de competitividad de las Mipymes del sector comercio en Bogotá
Authors: Mora Riapira Edwin H. , Vera Colina Mary A. , Melgarejo Molina Zuray A.
Published: October 2014

El presente artículo persigue el objetivo de analizar la relación entre la dimensión planificación estratégica y la competitividad en las Mipymes del sector comercio en la ciudad de Bogotá, considerando el impacto que puede tener esta dimensión en el desempeño empresarial. Para ello, se realiza una contextualización del estado del sector y se evalúa su nivel de competitividad a partir del Mapa de Competitividad del Banco Interamericano de Desarrollo (BID). El análisis estadístico, basado en pruebas de correlación directa y parcial (utilizando software SPSS), permite inferir que la planificación estratégica tiene un impacto significativo en el funcionamiento de otras dimensiones de gestión organizacional de las Mipymes y en su competitividad.
Crystal structures of Entamoeba histolytica lysyl‐tRNA synthetase reveal conformational changes upon lysine binding and a specific helix bundle domain
Authors: Bonnefond Luc , Castro de Moura Manuel , Ribas de Pouplana Lluis , Nureki Osamu
Published: October 2014

The class II lysyl‐tRNA synthetases (KRS) are conserved aminoacyl‐tRNA synthetases that attach lysine to the cognate tRNA in a two‐step mechanism. The enzyme from the parasitic protozoan Entamoeba histolytica was crystallized in the presence of small ligands to generate snapshots of the lysine‐adenylate formation. The residues involved in lysine activation are highly conserved and the active site closes around the lysyl‐adenylate, as observed in bacterial KRS. The Entamoeba EMAPII‐like polypeptide is not resolved in the crystals, but another Entamoeba‐specific insertion could be modeled as a small helix bundle that may contribute to tRNA binding through interaction with the tRNA hinge.
Cervical inversion as a novel technique for postpartum hemorrhage management during cesarean delivery for placenta previa accreta/increta
Authors: Sakhavar Nahid , Heidari Zahra , Mahmoudzadeh‐Sagheb Hamidreza
Published: October 2014

Objective

To describe the use of cervical inversion for postpartum hemorrhage (PPH) management during cesarean delivery for placenta previa accreta/increta.

Methods

In a retrospective, descriptive study, data were reviewed for cases in which cervical inversion was used to manage PPH during cesarean delivery at a center in Zahedan, Iran, between July 2, 2011, and September 25, 2014. Cervical inversion was applied when placental bleeding was persistent and the sites could not be clearly located. The cervix is inverted using ring forceps or straight Allis forceps, after which the placental bed is sutured to control bleeding. After bleeding is controlled, the cervix is returned to its original position.

Results

Cervical inversion was successfully applied to 10 cases. Mean time to completion of cervical inversion was 4.1 ± 0.7 minutes. In all 10 cases, the bleeding was stopped within 3–5 minutes from the beginning of the cervical inversion procedure. No apparent complications were reported, and blood transfusions or obstetric hysterectomies were not necessary.

Conclusion

Cervical inversion is a simple, cost‐effective, and time‐saving procedure for PPH management in placenta previa accreta/increta. It could become a routine procedure for preserving the uterus and fertility of affected women.
Self‐reported sleep disturbance is associated with Alzheimer's disease risk in men
Authors: Benedict Christian , Byberg Liisa , Cedernaes Jonathan , Hogenkamp Pleunie S. , Giedratis Vilmantas , Kilander Lena , Lind Lars , Lannfelt Lars , Schiöth Helgi B.
Published: October 2014

Objective

To study the association between self‐reported sleep disturbances and dementia risk.

Methods

Self‐reported sleep disturbances and established risk factors for dementia were measured in men at ages 50 (n = 1574) and 70 (n = 1029) years. Dementia incidence was determined by reviewing their patient history between ages 50 and 90 years. In addition, plasma levels of β‐amyloid (Aβ) peptides 1–40 and 1–42 were measured at ages 70, 77, and 82 years.

Results

Cox regression demonstrated that men with self‐reported sleep disturbances had a higher risk of developing dementia (+33%) and Alzheimer's disease (AD, +51%) than men without self‐reported sleep disturbances (both P < .05). Binary logistic regression showed the increased risk for both dementia (+114%) and AD (+192%) were highest when sleep disturbance was reported at age 70 years (both P < .001). No group differences were found in Aβ levels.

Conclusion

Improving sleep quality may help reduce the neurodegenerative risk in older men.
Role of cytokine gene (interferon‐γ, transforming growth factor‐β1, tumor necrosis factor‐α, interleukin‐6, and interleukin‐10) polymorphisms in the risk of oral precancerous lesions in Taiwanese
Authors: Hsu Han‐Jen , Yang Yi‐Hsin , Shieh Tien‐Yu , Chen Chung‐Ho , Kao Yu‐Hsun , Yang Chia‐Fu , Ko Edward Cheng‐Chuan
Published: October 2014

Oral squamous cell carcinoma can be preceded by some benign oral lesions with malignant potential, including leukoplakia, erythroplakia, oral lichen planus, and oral submucous fibrosis. There are different degrees of inflammatory cells infiltration in histopathology. Inflammatory cytokines may play a pathogenic role in the development of oral precancerous lesions (OPCLs). Genetic polymorphisms of cytokine‐encoding genes are known to predispose to malignant disease. We hypothesized that the risk of OPCLs might be associated with cytokine gene polymorphisms of interferon (IFN)‐γ, transforming growth factor (TGF)‐β1, tumor necrosis factor (TNF)‐α, interleukin (IL)‐6, and IL‐10. In the present study, 42 OPCL patients and 128 controls were analyzed for eight polymorphisms in five different cytokine genes [IFN‐γ (+874 T/A), TGF‐β1 (codons 10 T/C and 25 G/C), TNF‐α (−308 G/A), IL‐6 (−174 G/C), and IL‐10 (−1082 A/G, –819 T/C, and −592 A/C)]. Cytokine genotyping was determined by the polymerase chain reaction sequence‐specific primer technique using commercial primers. Allele and genotype data were analyzed for significance of differences between cases and controls using the Chi‐square (χ2) test. Two‐sided p < 0.05 were considered to be statistically significant. A series of multivariate logistic regression models, adjusted for age, sex, betel quid chewing, alcohol consumption, and smoking, was constructed in order to access the contribution of homozygous or heterozygous variant genotypes of polymorphisms. The TNF‐α (−308) polymorphism was significantly associated with OPCLs. There were significant differences in the distribution of AA, GA, and GG genotypes between OPCL patients and controls (p = 0.0004). Patients with the AA or GA genotype had a 3.63‐fold increased risk of OPCLs. The TGF‐β1 (codon 10 and 25) polymorphism was also significantly associated with OPCLs (p < 0.001). The IL‐6 polymorphism was significantly associated with OPCLs. There are significant differences in the distribution of CC, GC, and GG genotypes between OPCL patients and controls (p < 0.001). Patients with the CC or GC genotype had a 35‐ or 20.59‐fold increased risk of OPCLs. There were no significant differences in the distribution of IL‐10 and IFN‐γ genotypes between different groups of control individuals and OPCL patients. The IL‐6, TGF‐β1, and TNF‐α gene polymorphisms may have a significant association with the development of OPCLs.
Koszul Complexes and Pole Order Filtrations
Authors: Dimca Alexandru , Sticlaru Gabriel
Published: October 2014

We study the interplay between the cohomology of the Koszul complex of the partial derivatives of a homogeneous polynomial f and the pole order filtration P on the cohomology of the open set U = ℙn \ D, with D the hypersurface defined by f = 0. The relation is expressed by some spectral sequences. These sequences may, on the one hand, in many cases be used to determine the filtration P for curves and surfaces and, on the other hand, to obtain information about the syzygies involving the partial derivatives of the polynomial f. The case of a nodal hypersurface D is treated in terms of the defects of linear systems of hypersurfaces of various degrees passing through the nodes of D. When D is a nodal surface in ℙ3, we show that F2H3(U) ≠ P2H3(U) as soon as the degree of D is at least 4.
Ground States of some Fractional Schrödinger Equations on ℝN
Authors: Chang Xiaojun
Published: October 2014

In this paper, we study a time-independent fractional Schrödinger equation of the form (−Δ)su+V(x)u=g(u) in ℝN, whereN≥,s∈ (0,1) and (−Δ)sis the fractional Laplacian. By variational methods, we prove the existence of ground state solutions whenVis unbounded and the nonlinearitygis subcritical and satisfies the following geometry condition:
Exploring traditional end-of-life beliefs, values, expectations, and practices among Chinese women living in England: Informing culturally safe care
Authors: Fang Mei Lan , Malcoe Lorraine Halinka , Sixsmith Judith , Wong Louise Yuen Ming , Callender Matthew
Published: October 2014

Objective:

This study explores the end-of-life (EoL) beliefs, values, practices, and expectations of a select group of harder-to-reach Chinese women living in England.

Method:

A cultural safety approach was undertaken to interpret 11 in-depth, semistructured interviews. Interviews were conducted in Mandarin and Cantonese. Transcripts were translated and back-translated by two researchers. Findings were analyzed using the technical analytical principles of grounded theory.

Results:

The key themes generated from our analysis include: acculturation; differential beliefs and norms in providing care: family versus health services; language and communication; Eastern versus Western spiritual practices and beliefs; and dying, death, and the hereafter.

Significance of Results:

End-of-life discussions can be part of an arduous, painful, and uncomfortable process, particularly for migrants living on the margins of society in a new cultural setting. For some Chinese people living in the United Kingdom, end-of-life care requires attention to acculturation, particularly Western versus Eastern beliefs on religion, spirituality, burial practices, and provision of care, and the availability of culturally specific care, all of which encompass issues related to gender. Stories of a purposive sample of Chinese women were viewed through a cultural safety lens to gain a deeper understanding of how social and cultural norms and expectations, in addition to the pressures of acculturation, impact gendered roles and responsibilities. The analysis revealed variations between/within Eastern and Western culture that resulted in pronounced, and oftentimes gendered, differences in EoL care expectations.
Ambiguity, Authority, and Legitimacy: Reciprocal Echoes among Political Levels in Bangkok
Authors: Herzfeld Michael
Published: October 2014

Thai political life is caught in a tension, sometimes temporally rendered as an oscillation, between extremes of democracy and egalitarianism on the one hand and authoritarian relics of older structures on the other. The confrontation between Red and Yellow Shirts leading up to the 2014 coup might seem to suggest a binary model of Thai political ideology, but the internal complexities of both groups belie a simplistic model of two parties with diametrically opposed views and homogeneous composition. In this article, I argue that it is more productive to approach these tendencies in terms of political performances by politicians representing mutually overlapping and often strikingly convergent ideological tendencies. With the benefit of hindsight, I analyse the 2004 Bangkok gubernatorial election – and in particular one key rally held at Thammasat University ten days before polling day – as a case study in the value of an approach from what I have called ‘social poetics’ for understanding the dynamics of electoral performance, showing how the relevant social actors play more or less creatively with established norms of electoral conduct.
Unterstützung oder Herausforderungen für Pflegende?
Authors: Sirsch Erika
Published: October 2014

Um Schmerzen zu erfassen können Pflegende strukturierte Einschätzungsinstrumente nutzen, die zielgruppenspezifisch angewendet werden müssen. Besondere Anforderungen werden an ein strukturiertes pflegerisches Schmerzassessment bei Menschen mit Demenz im Krankenhaus gestellt.
Expertise für pflegebezogene Edukation erweitern
Authors: Fringer André , Baldegger Claudia , Kolbe Nina , Brenner Andrea
Published: October 2014

Um den Ansprüchen eines modernen Gesundheitswesens vor dem Hintergrund gesellschaftlichen Wandels gerecht zu werden, hat der Fachbereich Gesundheit an der FHS St. Gallen Fachteams gegründet. Der Beitrag stellt das Team „Patienten- und Angehörigenedukation“ vor und klärt die zentralen Begrifflichkeiten für die Zusammenarbeit.
Critical behaviours of contact near phase transitions
Authors: Chen Y.-Y. , Jiang Y.-Z. , Guan X.-W. , Zhou Qi
Published: October 2014

A central quantity of importance for ultracold atoms is contact, which measures two-body correlations at short distances in dilute systems. It appears in universal relations among thermodynamic quantities, such as large momentum tails, energy and dynamic structure factors, through the renowned Tan relations. However, a conceptual question remains open as to whether or not contact can signify phase transitions that are insensitive to short-range physics. Here we show that, near a continuous classical or quantum phase transition, contact exhibits a variety of critical behaviours, including scaling laws and critical exponents that are uniquely determined by the universality class of the phase transition, and a constant contact per particle. We also use a prototypical exactly solvable model to demonstrate these critical behaviours in one-dimensional strongly interacting fermions. Our work establishes an intrinsic connection between the universality of dilute many-body systems and universal critical phenomena near a phase transition.
Phase transitions, mechanical properties and electronic structures of novel boron phases under high-pressure: A first-principles study
Authors: Fan Changzeng , Li Jian , Wang Limin
Published: October 2014

We have explored the mechanical properties, electronic structures and phase transition behaviors of three designed new phases for element boron from ambient condition to high-pressure of 120 GPa including (1) a C2/c symmetric structure (m-B16); (2) a "Equation missing" symmetric structure (c-B56) and (3) a Pmna symmetric structure (o-B24). The calculation of the elastic constants and phonon dispersions shows that the phases are of mechanical and dynamic stability. The m-B16 phase is found to transform into another new phase (the o-B16 phase) when pressure exceeds 68 GPa. This might offer a new synthesis strategy for o-B16 from the metastable m-B16 at low temperature under high pressure, bypassing the thermodynamically stable γ-B28. The enthalpies of the c-B56 and o-B24 phases are observed to increase with pressure. The hardness of m-B16 and o-B16 is calculated to be about 56 GPa and 61 GPa, approaching to the highest value of 61 GPa recorded for α-Ga-B among all available Boron phases. The electronic structures and bonding characters are analyzed according to the difference charge-density and crystal orbital Hamilton population (COHP), revealing the metallic nature of the three phases.
A novel on-line ultrasonic extraction system for determination of the optimal ultrasonic frequency for plant material
Authors: Liao Jianqing , Qu Baida , Xu Baoguo
Published: October 2014

The novel extraction system was developed to efficiently extract plant material by determining optimum extraction frequency via two steps. Extraction experiments show that this extraction system gave a higher extraction yield compared to existing ultrasonic extraction method.
Assembly, postsynthetic modification and hepatocyte targeting by multiantennary, galactosylated soft structures
Authors: Thomas Anisha , Shukla Akansha , Sivakumar Sri , Verma Sandeep
Published: October 2014

Enzyme modifiable, hollow self-assembled structures offer an excellent scope for multiantennary delivery vectors.
Microfluidic supercritical antisolvent continuous processing and direct spray-coating of poly(3-hexylthiophene) nanoparticles for OFET devices
Authors: Couto Ricardo , Chambon Sylvain , Aymonier Cyril , Mignard Emmanuel , Pavageau Bertrand , Erriguible Arnaud , Marre Samuel
Published: October 2014

We report for the first time the use of a microfluidic supercritical antisolvent process (μSAS) to synthesize semiconducting polymer nanoparticles (NPs) of poly(3-hexylthiophene) (P3HT).
A backside fluorine-functionalized graphene layer for ammonia detection
Authors: Katkov M. V. , Sysoev V. I. , Gusel'nikov A. V. , Asanov I. P. , Bulusheva L. G. , Okotrub A. V.
Published: October 2014

Sensing properties of the back-side fluorinated graphene to ammonia gas are significantly enhanced in comparison with pristine graphene. The NH3–graphene interaction model based on the concentration dependence measurements is supported by quantum-chemical calculations.
Ligand(s)-to-metal charge transfer as a factor controlling the equilibrium constants of late first-row transition metal complexes: revealing the Irving–Williams thermodynamical series
Authors: Varadwaj Pradeep R. , Varadwaj Arpita , Jin Bih-Yaw
Published: October 2014

Ligand(s)-to-metal charge transfer obtained from QTAIM charges unravel the Irving–William series for the equilibrium constants of late first-row bivalent metal ions.
The structural and energetic aspects of substrate binding and the mechanism of action of the DapE-encoded N-succinyl-l,l-diaminopimelic acid desuccinylase (DapE) investigated using a hybrid QM/MM method
Authors: Dutta Debodyuti , Mishra Sabyashachi
Published: October 2014

Substrate binding and the mechanism of action of the DapE-encodedN-succinyl-l,l-diaminopimelic acid desuccinylase (DapE).
Optimised photocatalytic hydrogen production using core–shell AuPd promoters with controlled shell thickness
Authors: Jones Wilm , Su Ren , Wells Peter P. , Shen Yanbin , Dimitratos Nikolaos , Bowker Michael , Morgan David , Iversen Bo B. , Chutia Arunabhiram , Besenbacher Flemming , Hutchings Graham
Published: October 2014

AuPd shell–Au core promoters with controlled shell thickness supported on titanium dioxide improve the photocatalytic hydrogen production.
Preparation of free-standing mesoporous metal catalysts and their applications in heterogeneous enantioselective hydrogenations
Authors: Su Na , Chen Xueying , Yue Bin , He Heyong
Published: October 2014

This review presents the recent progress made in the preparation of free-standing mesoporous metals and their applications in heterogeneous enantioselective hydrogenations.
Exploring the decomposition pathways of iron asymmetric transfer hydrogenation catalysts
Authors: Lagaditis Paraskevi O. , Sues Peter E. , Lough Alan J. , Morris Robert H.
Published: October 2014

An iron ATH catalyst is slowly transformed into an inactive, achiral iron complex under catalytic conditions.
Influence of lithium concentration on the structure and Li+ transport properties of cubic phase lithium garnets
Authors: Ramakumar S. , Janani N. , Murugan Ramaswamy
Published: October 2014

The 3-D lithium sub-network formed through the partitioning of lithium atoms among tetrahedral and octahedral sites along with an introduction of optimal vacancies in tetrahedral and octahedral coordinated sites are the reasons for the observed fast Li+ conduction with lesser activation energy in the stuffed lithium garnets.
On the photophysics of butadiyne bridged pyrene–phenyl molecular conjugates: multiple emissive pathways through locally excited, intramolecular charge transfer and excimer states
Authors: Pati Avik Kumar , Gharpure Santosh J. , Mishra Ashok K.
Published: October 2014

The present work describes the photophysical properties of a group of butadiyne bridged pyrene–phenyl molecular hybrids having different substitutions with varying donor and acceptor abilities. In addition to emission from the locally excited (LE) state originating from the pyrene moiety, intramolecular charge transfer (ICT) emissions were observed in molecules with donor–acceptor character. The positions of the ICT emission maxima varied over a wide range of wavelengths (475–600 nm). Pyrene behaved as a donor when a strong acceptor group (–CN) was attached to the phenyl ring and it behaved as an acceptor when the phenyl group contained a strong donor group (–NMe2). In mixed aqueous solvents at higher percentages of water (80–99%), the derivatives showed emissions from the aggregate state in addition to the LE and ICT states. Emissions from the aggregate states of the derivatives were centred in the range 510–560 nm. The aggregate state emissions were found to originate from static excimers involving pyrene moieties. A detailed structure–property relationship of the butadiynyl derivatives was revealed in this study.
Dynamical, spectroscopic and computational imaging of bond breaking in photodissociation: roaming and role of conical intersections
Authors: Nakamura Masaaki , Tsai Po-Yu , Kasai Toshio , Lin King-Chuen , Palazzetti Federico , Lombardi Andrea , Aquilanti Vincenzo
Published: October 2014

Recent experimental and theoretical advances in the study of the dissociation of excited molecules are revealing unexpected mechanisms, when their outcomes are tackled by combining (i) space-time ion imaging of translational features, with (ii) spectroscopic probing of rotational and vibrational distributions; crucial is the assistance of (iii) the quantum chemistry of structural investigations of rearrangements of chemical bonds, and of (iv) the simulations of molecular dynamics to follow the evolution of selective bond stretching and breaking. Here we present results of such an integrated approach to methyl formate, HCOOCH3, the simplest of esters; the main focus is on the rotovibrationally excited CO (v = 1) product and in general on the energy distribution in the fragments. Previous laser studies of dissociation into CO and CH3OH at a sequence of various wavelengths discovered signatures of a roaming mechanism by the late arrival of CO (v = 0) products in time-of-flight ion imaging. Subsequent detailed investigations as a function of excitation energy provided the assessment of the threshold, which opens for triple breakdown into CO and further fragments H and CH3O, as spectroscopically characterized by ion imaging and FTIR respectively. Accompanying quantum mechanical electronic structure calculations and classical molecular dynamics simulations clarify the origin of these fragments through “roaming” pathways involving incipient radical intermediates at energies below the triple fragmentation threshold: a specific role is played by nonadiabatic transitions at a conical intersection between ground and excited states; alternative pathways focalize our attention to regions of the potential energy surfaces other than those in the neighbourhoods of saddle points along minimum energy paths: eventually this leads us to look for avenues in reaction kinetics beyond those of venerable transition state theories.
Methylation of softwood kraft lignin with dimethyl carbonate
Authors: Sen Sanghamitra , Patil Shradha , Argyropoulos Dimitris S.
Published: October 2014

Methylation of lignin is essential for inducing thermal stability when a multitude of thermoplastic applications are envisaged.
Speciation of mercury in various samples from the micro-ecosystem of East Lake by hollow fiber-liquid–liquid–liquid microextraction-HPLC-ICP-MS
Authors: Chen Beibei , Wu Yunli , Guo Xueqin , He Man , Hu Bin
Published: October 2014

A novel method by combining hollow fiber-liquid–liquid–liquid microextraction (HF-LLLME) with HPLC-ICP-MS was developed for the speciation of inorganic mercury (Hg2+) and organomercury including methylmercury (MeHg+), ethylmercury (EtHg+) and phenylmercury (PhHg+), in the micro-ecosystem of East Lake (Wuhan, China).
XAS studies of Se speciation in selenite-fed rats
Authors: Weekley Claire M. , Aitken Jade B. , Witting Paul K. , Harris Hugh H.
Published: October 2014

An investigation of selenium speciation in the tissues of selenite-fed rats by principal component analysis of X-ray absorption spectra.
Highly phosphorescent green emitting iridium(iii) complexes for application in OLEDs
Authors: Jayabharathi Jayaraman , Thanikachalam Venugopal , Sathishkumar Ramalingam
Published: October 2014

Phenanthrimidazole based iridium(iii) complexes show good performance in terms of brightness and power and current efficiencies.
Precision synthesis of macrocyclic giant surfactants tethered with two different polyhedral oligomeric silsesquioxanes at distinct ring locations via four consecutive “click” reactions
Authors: Li Yiwen , Su Hao , Feng Xueyan , Yue Kan , Wang Zhao , Lin Zhiwei , Zhu Xiulin , Fu Qiang , Zhang Zhengbiao , Cheng Stephen Z. D. , Zhang Wen-Bin
Published: October 2014

Cyclic polymers tethered with two different nanoparticles at distinct ring locations were precisely achieved via the multiple sequential “click” strategy.
Design, synthesis and docking studies of some novel isocoumarin analogues as antimicrobial agents
Authors: Ashraf Zaman , Saeed Aamer , Nadeem Humaira
Published: October 2014

The isocoumarins have been designed and prepared by incorporating the NSAIDs to discover potential inhibitors of UDP-N-acetylmuramyl-l-alanine ligase (MurC).
Synthesis and properties of quaternary ammonium surfactants containing a methoxy benzyl substitute
Authors: Zhao Zhenlong , Guo Xiangfeng , Jia Lihua , Liu Yanyan
Published: October 2014

m-MDRA-n exhibit high surface activity, excellent adsorptive and bacterial properties, thermodynamic functions of micellization for m-MDRA-n were researched.
Hexaalkylguanidinium salts as ionic liquids – applications in titanium and aluminium alcoholate assisted synthesis
Authors: Arkhipova Maria , Eichel Svetlana , Maas Gerhard
Published: October 2014

The IL/catalyst systems mentioned in the title have been applied to the lactamisation of ω-aminocarboxylic acids and other condensation reactions.
Self-assembly amphipathic peptides induce active enzyme aggregation that dramatically increases the operational stability of nitrilase
Authors: Yang Xiaofeng , Huang An , Peng Jizong , Wang Jufang , Wang Xiaoning , Lin Zhanglin , Li Shuang
Published: October 2014

Dramatic improvements in the substrate tolerance, operational stability and recycle times were successfully achieved through coupling the fusion of an amphipathic self-assembly peptide 18A to the nitrilase with alginate entrapment.
Developing high-efficiency π conjugated polymer semiconductor for photocatalytic degradation of dyes under visible light irradiation
Authors: Chu Sheng , Wang Cuicui , Yang Yu , Wang Ying , Zou Zhigang
Published: October 2014

π-conjugated polymer with a good coplanar backbone conformation exhibits high activity for degradation of pollutant under visible irradiation.
Poly(3,4-ethylenedioxythiophene)/MoS2nanocomposites with enhanced electrochemical capacitance performance
Authors: Wang Jin , Wu Zongchao , Yin Huabing , Li Wei , Jiang Yang
Published: October 2014

A facile synthesis method of PEDOT/MoS2nanocomposites has been developedvia in situpolymerization, and this work offers a strategy for preparing supercapacitors with high performance and good stability.
Task-specific functionalization of graphene for use as a cathode catalyst support for carbon dioxide conversion
Authors: Tamilarasan P. , Ramaprabhu S.
Published: October 2014

This study describes the potential advantages of task-specific functionalization of graphene for carbon dioxide capture and conversion.
A recyclable carbon nanoparticle-based fluorescent probe for highly selective and sensitive detection of mercapto biomolecules
Authors: Lan Minhuan , Zhang Jinfeng , Chui Ying-San , Wang Hui , Yang Qingdan , Zhu Xiaoyue , Wei Huaixin , Liu Weimin , Ge Jiechao , Wang Pengfei , Chen Xianfeng , Lee Chun-Sing , Zhang Wenjun
Published: October 2014

Hg2+quenched CNPs (CNP-Hg2+) as a highly sensitive and selective reversible probe for the detection of mercapto biomolecules in aqueous solutions and in living cells.
Phosphate modulated permeability of mesoporous silica spheres: a biomimetic ion channel decorated compartment model
Authors: Liu Wei , Liu Jianbo , Yang Xiaohai , Wang Kemin , Wang Qing , Yang Meng , Li Li , Song Chunxia
Published: October 2014

Surface amine group functionalized mesoporous silica sphere was developed as a biomimetic compartment model, in which the ion permeability through the gatekeeper shell can be well modulated via the external phosphate ion.
Silver chlorobromide nanocubes with significantly improved uniformity: synthesis and assembly into photonic crystals
Authors: Li Zheng , Okasinski John S. , Gosztola David J. , Ren Yang , Sun Yugang
Published: October 2014

Silver chlorobromide nanocubes with a highly pure crystalline phase and mono-dispersed size distribution are prepared by deliberately tuning the nucleation and growth process.
Emerging toxicity models from emerging scientists
Authors: Allard Patrick
Published: October 2014

Emerging scientists joining the field of Toxicology bring with them novel and exciting approaches and models to assess toxicity.
Ethnogeriatrics: Development and Application of the Cohort Analysis Tool
Authors: McBride Melen
Published: October 2014

Ethnogeriatrics is an evolving specialty in geriatric care that focuses on the health and aging issues in the context of culture for older adults from diverse ethnic backgrounds. This article is an introduction to ethnogeriatrics for healthcare professionals including speech-language pathologists (SLPs). This article focuses on significant factors that contributed to the development of ethnogeriatrics, definitions of some key concepts in ethnogeriatrics, introduces cohort analysis as a teaching and clinical tool, and presents applications for speech-language pathology with recommendations for use of cohort analysis in practice, teaching, and research activities.
Non‐isolated bidirectional DC–DC converter analysis and implementation
Authors: Ardi Hossein , Reza Ahrabi Rouzbeh , Najafi Ravadanegh Sajad
Published: October 2014

A non‐isolated bidirectional DC–DC converter is presented in this study. The configuration of the proposed converter is simple. The voltage gain of the proposed converter is higher than the conventional bidirectional DC–DC buck/boost converter in the step‐up mode. In addition, the voltage gain is lower than the conventional buck/boost in step‐down mode. Because of better gain performance of the proposed converter in comparison of the conventional converter it can work in wide voltage range than conventional converter. Therefore the proposed converter is applicable than the conventional bidirectional converter. Owing to simple structure, the control of the proposed converter is quite easy. The operation principle and steady‐state analyses of the proposed converter in step‐up and step‐down modes are explored. Finally the laboratory prototype circuit is implemented to justify the validity of the theoretical analysis.
Alcohol Consumption and Interpersonal Injury in a Pediatric Oral and Maxillofacial Trauma Population: A Retrospective Review of 1,192 Trauma Patients
Authors: McAllister Peter , Laverick Sean , Makubate Boikanyo , Jones DavidCarl
Published: October 2014

The social, financial, and health implications of adult alcohol-related oral and maxillofacial trauma have been recognized for several years. Affordability and widespread accessibility of alcohol and issues of misuse in the pediatric trauma population have fostered concerns alcohol may be similarly implicated in young patients with orofacial trauma. The aim of this study was to review data of pediatric facial injuries at a regional maxillofacial unit, assess the prevalence of alcohol use, and review data of patients sustaining injury secondary to interpersonal violence. This study is a retrospective, 3-year review of a Regional Maxillofacial Unit (RMU) trauma database. Inclusion criterion was consecutive facial trauma patients under 16 years of age, referred to RMU for further assessment and/or management. Alcohol use and injuries sustained were reviewed. Of 1,192 pediatric facial trauma patients, 35 (2.9%) were associated with alcohol intake. A total of 145 (12.2%) alleged assault as the mechanism of injury, with older (12–15 years) ( n = 129; 88.9%), male ( n = 124; 85.5%) ( p < 0.001) patients commonly involved and alcohol use implicated in 26 (17.9%) presentations. A proportion of vulnerable adolescents misuse alcohol to the risk of traumatic facial injury, and prospective research to accurately determine any role of alcohol in the pediatric trauma population is essential.
Electron attenuation in free, neutral ethane clusters
Authors: Winkler M. , Myrseth V. , Harnes J. , Børve K. J.
Published: October 2014

The electron effective attenuation length (EAL) in free, neutral ethane clusters has been determined at 40 eV kinetic energy by combining carbon 1s x-ray photoelectron spectroscopy and theoretical lineshape modeling. More specifically, theory is employed to form model spectra on a grid in cluster size (N) and EAL (λ), allowing N and λ to be determined by optimizing the goodness-of-fit χ2(N, λ) between model and observed spectra. Experimentally, the clusters were produced in an adiabatic-expansion setup using helium as the driving gas, spanning a range of 100–600 molecules in mean cluster size. The effective attenuation length was determined to be 8.4 ± 1.9 Å, in good agreement with an independent estimate of 10 Å formed on the basis of molecular electron-scattering data and Monte Carlo simulations. The aggregation state of the clusters as well as the cluster temperature and its importance to the derived EAL value are discussed in some depth.
Two types of the relation between the intensity and the life time of photoluminescence of core/shell semiconductor quantum dots: Important role of Coulomb field and tunneling transitions
Authors: Osad'ko I. S.
Published: October 2014

It has been recently found [Gh. Galland, Y. Ghosh, A. Steinbrück, M. Sykora, J. A. Hollingsworth, and V. I. Klimov, Nature (London) 479, 203 (2011)] that semiconductor core/shell nanocrystals (NCs) with blinking photoluminescence (PL) can be of “A” or “B” type. NCs of A-type exhibit correlation between the intensity of PL and the life time. In NCs of B-type such correlation is absent. Simple model based on combination of the charging model and the two-level system model is proposed for describing emissive properties of NCs of both types. The model invokes fluctuations of emission ability γem of NC to explain the emissive properties of NCs of B-type. Our combined model is also in agreement with anticorrelation between the duration τoff of off intervals and PL life time toff in off intervals found recently for NCs of A-type in the experiment [A. A. Cordones, T. J. Bixby, and S. R. Leone, Nano Lett. 11, 3366 (2011)].
Development and evaluation of a device for simultaneous uniaxial compression and optical imaging of cartilage samples in vitro
Authors: Steinert Marian , Kratz Marita , Jaedicke Volker , Hofmann Martin R. , Jones David B.
Published: October 2014

In this paper, we present a system that allows imaging of cartilage tissue via optical coherence tomography (OCT) during controlled uniaxial unconfined compression of cylindrical osteochondral cores in vitro. We describe the system design and conduct a static and dynamic performance analysis. While reference measurements yield a full scale maximum deviation of 0.14% in displacement, force can be measured with a full scale standard deviation of 1.4%. The dynamic performance evaluation indicates a high accuracy in force controlled mode up to 25 Hz, but it also reveals a strong effect of variance of sample mechanical properties on the tracking performance under displacement control. In order to counterbalance these disturbances, an adaptive feed forward approach was applied which finally resulted in an improved displacement tracking accuracy up to 3 Hz. A built-in imaging probe allows on-line monitoring of the sample via OCT while being loaded in the cultivation chamber. We show that cartilage topology and defects in the tissue can be observed and demonstrate the visualization of the compression process during static mechanical loading.
Rose bengal sensitized ZnO photoelectrode for dye sensitized solar cell: Optimizing the performance
Authors: Khadtare S. S. , Pathan H. M.
Published: October 2014

Two step methods have been used for the deposition of ZnO porous films onto a fluorine doped tin oxide coated glass substrate, involving spin coating, followed by the doctor blade. Deposited ZnO films were sensitized with rose bengal (4, 5, 6, 7-tetrachloro- 2′, 4′, 5′, 7′ tetraiodofluorescein) dye and has been used as a photoanode in a dye sensitized solar cell (DSSC). Performances of DSSCs were studied at a different dye sensitization time. As a consequence, enhancement of power conversion efficiency from 0.83% to 1.90% has been observed. The morphology of films is characterized by scanning electron microscopy. Electrochemical impedance spectroscopy has been used to understand the electron transfer at the interfaces.