bluuebunny/crossref_metadata_2025 huggingface dataset:
Light Trapping with Dielectric Scatterers in Single‐ and Tandem‐Junction Organic Solar Cells
Authors: Tang Zheng , Elfwing Anders , Bergqvist Jonas , Tress Wolfgang , Inganäs Olle
Published: July 2013

Efficient dielectric scatterers based on a mixture of TiO2 nanoparticles and polydimethylsiloxane are demonstrated for light trapping in semitransparent organic solar cells. An improvement of 80% in the photocurrent of an optimized semitransparent solar cell is achieved with the dielectric scatterer with ≈100% diffuse reflectance for wavelengths larger than 400 nm. For a parallel tandem solar cell, the dielectric scatterer generates 20% more photocurrent compared with a silver mirror beneath the cell; for a series tandem solar cell, the dielectric scatterer can be used as a photocurrent balancer between the subcells with different photoabsorbing materials. The power conversion efficiency of the tandem cell in series configuration with balanced photocurrent in the subcells exceeds that of an optimized standard solar cell with a reflective electrode. The characteristics of polydimethylsiloxane, such as flexibility and the ability to stick conformably to surfaces, also remain in the dielectric scatterers, which makes the demonstrated light trapping configuration highly suitable for large scale module manufacturing of roll‐to‐roll printed organic single‐ or tandem‐junction solar cells.
Squealing rate indicates dominance rank in the male ring‐tailed lemur (Lemur catta)
Authors: Bolt Laura M.
Published: July 2013

Squeals are sharp and forceful short‐range vocalizations used as aggressive and submissive agonistic signals by many mammalian species. The ring‐tailed lemur (Lemur catta), a female‐dominant strepsirhine primate, has a male‐specific squeal call with proposed male–male agonistic functions and male–female courtship functions that have never been empirically tested. The goal of my study is to clarify why ring‐tailed lemur males squeal at other males and females by applying the handicap hypothesis to this male‐specific vocalization. This hypothesis has rarely been tested in primates, and this study elucidates how the rate of a male‐specific call relates to male–male and male–female behavior in a Malagasy strepsirhine. To test whether males squeal towards other males to assert dominance, I predict that male squealing rate is positively correlated with dominance rank. I further predict that male ring‐tailed lemurs squeal at other males while engaged in agonistic interactions, and that squealing during an interaction is positively correlated with winning that encounter. To test whether males squeal towards females as a mate attraction signal, I predict that male squealing rate is higher on estrus days, and that estrous females indicate attraction by approaching squealing males. From March to July 2010, 480 hr of focal data were collected on 25 males aged three and older at Beza Mahafaly Special Reserve, Madagascar. I continuously observed each male for 30 min at a time and recorded all agonistic interactions and squeal vocalizations using 1–0 sampling at 2.5‐min intervals. Squealing rate was higher during times of male–male agonism when compared to times without male–male agonism, and males with higher dominance ranks had higher squealing rates. In contrast, the mate attraction hypothesis was not supported. My results suggest that the male squeal is an agonistic signal when used in male–male interaction in ring‐tailed lemurs, but does not specifically indicate aggression or submission. Am. J. Primatol. 75:1174–1184, 2013. © 2013 Wiley Periodicals, Inc.
Male genetic structure and paternity in western lowland gorillas (Gorilla gorilla gorilla)
Authors: Inoue Eiji , Akomo‐Okoue Etienne François , Ando Chieko , Iwata Yuji , Judai Mariko , Fujita Shiho , Hongo Shun , Nze‐Nkogue Chimene , Inoue‐Murayama Miho , Yamagiwa Juichi
Published: July 2013

The male dispersal patterns of western lowland gorillas (WLGs,Gorilla gorilla gorilla) are not well understood. To determine whether most silverbacks stay close to their relatives, we analyzed autosomal and Y‐chromosomal microsatellites (STRs) in wild WLGs at Moukalaba, Gabon. We obtained STR genotypes for 38 individuals, including eight silverbacks and 12 adult females in an approximately 40 km2area. Among them, 20 individuals were members of one identified group (Group Gentil; GG), including one silverback and six adult females. The silverback sired all 13 of the offspring in GG and no Y‐STR polymorphism within GG was found, as expected in a one‐male group structure. Over all silverbacks sampled, Y‐STR diversity was high considering the limited sampling area, and silverbacks with similar Y‐STR haplotypes were not always located in nearby areas. Although the misclassification rate of kinship estimates in this study was not negligible, there were no kin dyads among all silverbacks sampled. These results suggest that silverbacks born in the same group do not stay close to each other after maturation. The Y‐STR diversity in this study was similar to that of a previous study conducted in an area that was approximately 150 times larger than our study area. Similarity of WLG Y‐STR diversity between studies at different sampling scales suggests that male gene flow may not be geographically limited. These results suggest that WLG males normally disperse from their natal areas after maturation, at least, in Moukalaba. Am J Phys Anthropol 151:583–588, 2013. © 2013 Wiley Periodicals, Inc.
JC virus granule cell neuronopathy and GCN–IRIS under natalizumab treatment
Authors: Schippling Sven , Kempf Christian , Büchele Fabian , Jelcic Ivan , Bozinov Oliver , Bont Adriano , Linnebank Michael , Sospedra Mireia , Weller Michael , Budka Herbert , Martin Roland
Published: July 2013

Progressive multifocal leukoencephalopathy is the most common clinical presentation of JC virus (JCV)‐associated central nervous system (CNS) disease and has emerged as a major safety concern in multiple sclerosis patients treated with the monoclonal antibody natalizumab. Here we report clinical, radiological, and histological findings of a case of cerebellar granule cell neuronopathy (GCN), a JCV‐associated CNS disease, so far unreported amongst patients treated with natalizumab. GCN should be considered as a JCV CNS manifestation in patients with newly developed, progressive cerebellar signs under natalizumab treatment, especially in cases where cerebellar atrophy can be visualized by magnetic resonance imaging. Ann Neurol 2013;74:622–626
Phosphorylated PEG (PPEG) as a new support for generation of nano‐Pd(0): application to the Heck–Mizoroki and Suzuki–Miyaura coupling reactions
Authors: Iranpoor Nasser , Firouzabadi Habib , Riazi Asma , Shakerpoor Alireza
Published: July 2013

Polyethylene glycols (PEGs) with different molecular weights (Mw = 200, 400, 1000) were phosphorylated to their bis‐diphenyl phosphinite derivatives as stable solids which are melted in the range 140–160°C. These phosphorylated PEGs were used as ligands and reducing agents to generate nano‐Pd(0) catalysts in 2.5–8.3 nm. The nano‐Pd(0) particles supported on phosphorylated PEG200 were applied for the efficient Heck–Mizoroki carbon–carbon coupling reactions of ArX (X = Cl, Br, I) at 80–100°C under solvent‐free conditions and for the Suzuki–Miyaura coupling reaction in ethanol at 70°C. The catalyst was recycled easily and reused for several runs. Copyright © 2013 John Wiley & Sons, Ltd.
Synthesis of new iron–NHC complexes as catalysts for hydrosilylation reactions
Authors: Demir Serpil , Gökçe Yasemin , Kaloğlu Nazan , Sortais Jean‐Baptiste , Darcel Christophe , Özdemir İsmail
Published: July 2013

A series of new piano‐stool iron(II) complexes comprising N‐heterocyclic carbene ligands [Fe(Cp)(CO)2(NHC)]I (NHC = 1,3‐disubstituted imidazolidin‐2‐ylidene) have been synthesized and analyzed by 1H NMR, 13C NMR, IR, elemental analysis and mass spectrometric techniques. These compounds were easily prepared from the reaction of disubstituted imidazolidin‐2‐ylidene with [FeI(Cp)(CO)2] in toluene at room temperature. These complexes were tested in the catalytic hydrosilylation reaction of aldehydes and ketones with phenylsilane in solvent‐free conditions. After a basic hydrolysis step, the corresponding alcohols were obtained in good yields. Copyright © 2013 John Wiley & Sons, Ltd.
Synthesis, characterization, and reactivity of palladium(II) complexes containing piperidoimidazolin‐2‐ylidene
Authors: Türkmen Hayati , Kani İbrahim
Published: July 2013

A series of Pd–N‐heterocyclic carbene (Pd‐NHC) complexes with pyrazine (1) or pyridine (2) and NHC (3) were synthesized and characterized by elemental analysis and spectroscopic methods. In addition, the molecular structure of 3 was determined by X‐ray diffraction studies. The effects of these ligands on catalyst activation and the performance of complexes 1, 2, 3 were studied on Suzuki–Miyaura reactions of phenylboronic acid with aryl chlorides. Finally, we demonstrated that complex 1 is very adept at re‐forming the Kumada–Tamao–Corriu cross‐coupling reaction. Copyright © 2013 John Wiley & Sons, Ltd.
Effects of training experienced teachers in the use of the one‐minute preceptor technique in the gross anatomy laboratory
Authors: Chan Lap Ki , Sharma Neel
Published: July 2013

The one‐minute preceptor (OMP) is a time‐efficient, learner‐centered teaching method used in a busy ambulatory care setting. This project evaluated the effects of training experienced anatomy teachers in the use of the OMP in the gross anatomy laboratory on students' perceived learning. Second‐year medical students from a five‐year, undergraduate‐entry, system‐ and problem‐based medical program were divided randomly into two groups of 76 students each. The groups took part in the same gross anatomy laboratory session on different dates, supervised by the same two teachers (both with over 25 years of teaching experience). The teachers attended a workshop on the use of the OMP between the two sessions. Students were given a questionnaire at the end of the two sessions to indicate their agreements to statements regarding their learning experiences. Semistructured interviews were conducted with the two teachers after the second session. Results showed that training experienced anatomy teachers in the use of the OMP did not result in improvement of student learning perception in the gross anatomy laboratory. The experienced teachers have developed their own approaches with elements similar to those in the OMP: being learner centered and adaptable to individual student's needs, providing feedback, and enhancing teacher immediacy. They do not have an explicit structure such as the OMP, and are thus flexible and adaptive. Confining the teachers' teaching behaviors to the OMP structure could limit their performance. Although there are theoretical advantages for novice teachers in adopting the OMP technique, these advantages still need to be supported by further studies. Anat Sci Educ 7: 124–129. © 2013 American Association of Anatomists.
Improving the accuracy of co‐citation clustering using full text
Authors: Boyack Kevin W. , Small Henry , Klavans Richard
Published: July 2013

Historically, co‐citation models have been based only on bibliographic information. Full‐text analysis offers the opportunity to significantly improve the quality of the signals upon which these co‐citation models are based. In this work we study the effect of reference proximity on the accuracy of co‐citation clusters. Using a corpus of 270,521 full text documents from 2007, we compare the results of traditional co‐citation clustering using only the bibliographic information to results from co‐citation clustering where proximity between reference pairs is factored into the pairwise relationships. We find that accounting for reference proximity from full text can increase the textual coherence (a measure of accuracy) of a co‐citation cluster solution by up to 30% over the traditional approach based on bibliographic information.
Manifestations of Non‐Planar Adsorption Geometries of Lead Pyrenocyanine at the Liquid‐Solid Interface
Authors: Mali Kunal S. , Zöphel Lukas , Ivasenko Oleksandr , Müllen Klaus , De Feyter Steven
Published: July 2013

In this work, we provide evidence for multiple non‐planar adsorption geometries of a novel pyrenocyanine derivative at the liquid–solid interface under ambient conditions. When adsorbed at the organic liquid–solid interface, lead pyrenocyanine forms well‐ordered monolayers that exhibit peculiar non‐periodic contrast variation. The different contrast of the adsorbed molecules is attributed to dissimilar adsorption geometries which arise from the non‐planar conformation of the molecules. The non‐planarity of the molecular backbone in turn arises due to a combination of the angularly extended pyrene subunits and the presence of the large lead ion, which is too big to fit inside the central cavity and thus is located out of the aromatic plane. The two possible locations of the lead atom, namely below and above the aromatic plane, could be identified as depression and protrusion in the central cavity, respectively. The manifestation of such multiple adsorption geometries on the structure of the resultant monolayer is discussed in detail. The packing density of these 2D arrays of molecules could be tuned by heating of the sample wherein the molecular packing changes from a low‐density, pseudo six‐fold symmetric to a high‐density, two‐fold symmetric arrangement. Finally, a well‐ordered two‐component system could be constructed by incorporating C60 molecules in the adlayer of lead pyrenocyanine at the liquid–solid interface.
Knowledge and periconceptional use of folic acid for the prevention of neural tube defects in ethnic communities in the United Kingdom: Systematic review and meta‐analysis
Authors: Peake Jordana N. , Copp Andrew J. , Shawe Jill
Published: July 2013

BACKGROUND

It is widely accepted that periconceptional supplementation with folic acid can prevent a significant proportion of neural tube defects (NTDs). The present study evaluated how folic acid knowledge and periconceptional use for NTD prevention varies by ethnicity in the United Kingdom (U.K.).

METHODS

A literature search was conducted to identify studies that included assessment of folic acid knowledge or use in U.K. women of different ethnicities. Only research and referenced sources published after 1991, the year of the landmark Medical Research Council's Vitamin Study, were included. A meta‐analysis was performed of studies that assessed preconceptional folic acid use in Caucasians and non‐Caucasians.

RESULTS

Five studies met the inclusion criteria for assessment of knowledge and/or use of folic acid supplements in U.K. women including non‐Caucasians. The available evidence indicates that South Asians specifically have less knowledge and lower periconceptional use of folic acid than Caucasians; one study found that West Indian and African women also had lower folic acid uptake. A synthesis of results from three of the studies, in a meta‐analysis, shows that Caucasians are almost three times more likely to take folic acid before conception than non‐Caucasians.

CONCLUSION

From the limited evidence available, U.K. women of non‐Caucasian ethnicity appear to have less knowledge and a lower uptake of folic acid supplementation than Caucasians during the periconceptional period. Implementing targeted, innovative education campaigns together with a mandatory fortification policy, including the fortification of ethnic minority foods, will be required for maximum prevention of folic acid–preventable NTDs across different ethnic groups. Birth Defects Research (Part A) 97:444–451, 2013. © 2014 The Authors Birth Defects Research Part A: Clinical and Molecular Teratology Published by Wiley Periodicals, Inc.
Photoluminescence properties of aeschynite‐type LaNbTiO6:RE3+ (RE = Tb, Dy, Ho) down‐converting phosphors
Authors: Ma Qian , Lu Mengkai , Yang Ping , Zhang Aiyu , Cao Yongqiang
Published: July 2013

In this study, a series of LaNbTiO6:RE3+ (RE = Tb, Dy, Ho) down‐converting phosphors were synthesized using a modified sol–gel combustion method, and their photoluminescence (PL) properties were investigated as a function of activator concentration and annealing temperature. The resultant particles were characterized using X‐ray diffraction, transmission electron microscopy, scanning electron microscopy, UV/Vis diffuse reflectance spectroscopy and PL spectra. The highly crystalline LaNbTiO6:RE3+ (RE = Tb, Dy, Ho) phosphors with an average size of 200–300 nm obtained at 1100°C have an orthorhombic aeschynite‐type structure and exhibit the highest luminescent intensity in our study range. The emission spectra of LaNbTiO6:RE3+ (RE = Tb, Dy, Ho) phosphors under excitations at UV/blue sources are mainly composed of characteristic peaks arising from the f–f transitions of RE3+, including 489 nm (5D4 → 7F6) and 545 nm (5D4 → 7F5) for Tb3+, 476 and 482 nm (4F9/2 → 6H15/2) and 571 nm (4F9/2 → 6H13/2) for Dy3+, and 545 nm (5F4 + 5S2 → 5I8) for Ho3+, respectively. The luminescent mechanisms were further investigated. It can be expected that these phosphors are of intense interest and potential importance for many optical applications. Copyright © 2013 John Wiley & Sons, Ltd.
Correlation between Al3+‐induced thermal stability and inhibition of fibrillation of N‐terminal domain of the hydrogenase maturation factor
Authors: Sutariya Nimesh M. , Prasad Shivcharan , Athavale Dipti A. , Bhavsar Rupen D. , Roy Ipsita
Published: July 2013

Fibrillation can be induced in proteins by altering solvent conditions. Stabilization of the protofibrillar structure arrests formation of longer fibers. Thermal stability and fibrillation of N‐terminal domain of the hydrogenase maturation factor (HypF‐N) were studied in the presence of a series of metal ions. Only Al3+ was able to reverse the thermal denaturation of HypF‐N upon heating. On being exposed to denaturing conditions, the native protein formed fibrillar structure under moderately denaturing conditions, whereas in the presence of Al3+, the protein was found to retain its native conformation. Under strongly denaturing conditions, only Al3+ was able to stabilize the protein in the fibrillar state. Spectrofluorimetric analysis revealed that Al3+ alone was able to stabilize the partially unfolded intermediate state of HypF‐N. Based on the similarity in observations, we propose a link between reversal of thermal instability of HypF‐N and its ability to form an intermediate structure in the presence of Al3+. Al3+ stabilizes the partially unfolded state in the N↔I↔U equilibrium so that upon heating, the three‐dimensional structure of the protein is not lost completely. Kinetic analysis confirmed that Al3+ interacts with an early structure on the aggregation landscape and delays fibrillation. Under mildly denaturing state, HypF‐N is able to recover its native conformation in the presence of Al3+ and under strongly denaturing conditions, the protein does not acquire a completely disordered structure. Instead, it forms an ordered β‐sheet‐rich structure. © 2013 BioFactors, 39(6):597–607, 2013
Synthesis and conformational analysis of macrocyclic peptides consisting of both α‐helix and polyproline helix segments
Authors: Choi Sung-ju , Kwon Soo hyun , Kim Tae‐Hyun , Lim Yong-beom
Published: July 2013

Macrocycles are interesting molecules because their topological features and constrained properties significantly affect their chemical, physical, biological, and self‐assembling properties. In this report, we synthesized unique macrocyclic peptides composed of both an α‐helix and a polyproline segment and analyzed their conformational properties. We found that the molecular stiffness of the rod‐like polyproline segment and the relative orientation of the two different helical segments strongly affect the efficiency of the macrocyclization reaction. Conformational analyses showed that both the α‐helix and the polyproline II helix coexisted within the macrocyclic peptides and that the polyproline segment exerts significant effect on the overall helical stability and conformation of the α‐helical segment. © 2013 Wiley Periodicals, Inc. Biopolymers 101: 279–286, 2014.
Mortality in high-risk emergency general surgical admissions
Authors: Symons N R A , Moorthy K , Almoudaris A M , Bottle A , Aylin P , Vincent C A , Faiz O D
Published: July 2013

Background

There is increasing evidence of variable standards of care for patients undergoing emergency general surgery in the National Health Service (NHS). The aim of this study was to quantify and explore variability in mortality amongst high-risk emergency general surgery admissions to English NHS hospital Trusts.

Methods

The Hospital Episode Statistics (HES) database was used to identify high-risk emergency general surgery diagnoses (greater than 5 per cent national 30-day mortality rate). Adults admitted to English NHS Trusts with these diagnoses between 2000 and 2009 were included in the study. Thirty-day in-hospital mortality was adjusted for patient and hospital factors. Trusts were grouped into high- and low-mortality outliers, and resource availability was compared between high- and low-mortality outlier institutions.

Results

Some 367 796 patients admitted to 145 hospital Trusts were included in the study; the 30-day mortality rate was 15·6 per cent (institutional range 9·2–18·2 per cent). Fourteen and 24 hospital Trusts were identified as high- and low-mortality outlier institutions respectively. Intensive care and high-dependency bed resources, as well as greater institutional use of computed tomography (CT), were independent predictors of reduced mortality (P < 0·001). Low-mortality outlying Trusts had significantly more intensive care beds per 1000 hospital beds (20·8 versus 14·0; P = 0·017) and made significantly greater use of CT (24·6 versus 17·2 scans per bed per year; P < 0·001) and ultrasonography (42·5 versus 30·2 scans per bed per year; P < 0·001).

Conclusion

There is significant variability in mortality risk between hospital Trusts treating high-risk emergency general surgery patients. Equitable access to essential hospital resources may reduce variability in outcomes.
Glucose as the sole metabolic fuel: Overcoming a misconception using conceptual change to teach the energy‐yielding metabolism to Brazilian high school students
Authors: Luz Mauricio R.M.P. , Oliveira Gabriel A. , Poian Andrea T. Da
Published: July 2013

A misconception regarding the human metabolism has been shown to be widespread among high school students. The students consider glucose as the sole metabolic fuel, disregarding that lipids and amino acids can be oxidized for ATP production by human cells. This misconception seems to be a consequence of formal teaching in grade and high schools. The present study reports the evaluation of a teaching strategy based on the use of a dialogic teaching methodology within a conceptual change approach to remediate that misconception. Students were stimulated to formulate hypotheses, outline experiments, and to discuss their outcomes. The results showed that students were able to reformulate their original concepts immediately after teaching. The majority of the students showed adequate learning of the topic eight months after the application of the teaching strategy, although some level of misconception recurrence was observed. The educational consequences of the teaching unit are discussed in the context of the possible reasons for its success as well as the need for similar initiatives at grade school to avoid the establishment of the misconception. © 2013 by The International Union of Biochemistry and Molecular Biology, 41(4):224–231, 2013
Protein purification by aminosquarylium cyanine dye‐affinity chromatography
Authors: Silva M. S. , Graça V. C. , Reis L. V. , Santos P. F. , Almeida P. , Queiroz J. A. , Sousa F.
Published: July 2013

The most selective purification method for proteins and other biomolecules is affinity chromatography. This method is based on the unique biological‐based specificity of the biomolecule–ligand interaction and commonly uses biological ligands. However, these ligands may present some drawbacks, mainly because of their cost and lability. Dye‐affinity chromatography overcomes the limitations of biological ligands and is widely used owing to the low cost of synthetic dyes and to their resistance to biological and chemical degradation. In this work, immobilized aminosquarylium cyanine dyes are used in order to exploit affinity interactions with standard proteins such as lysozyme, α‐chymotrypsin and trypsin. These studies evaluate the affinity interactions occurring between the immobilized ligand and the different proteins, as a reflection of the sum of several molecular interactions, namely ionic, hydrophobic and van der Waals, spread throughout the structure, in a defined spatial manner. The results show the possibility of using an aminosquarylium cyanine dye bearing a N‐hexyl pendant chain, with a ligand density of 1.8 × 10−2 mmol of dye/g of chromatographic support, to isolate lysozyme, α‐chymotrypsin and trypsin from a mixture. The application of a decreasing ammonium sulfate gradient resulted in the recovery of lysozyme in the flowthrough. On the other hand, α‐chymotrypsin and trypsin were retained, involving different interactions with the ligand. In conclusion, this study demonstrates the potential applicability of ligands such as aminosquarylium cyanine dyes for the separation and purification of proteins by affinity chromatography. Copyright © 2013 John Wiley & Sons, Ltd.
Development of HPLC/fluorescence detection method for chiral resolution of dansylated benzimidazoles derivatives
Authors: Lipka Emmanuelle , Charton Julie , Vaccher Claude
Published: July 2013

The development of high performance liquid chromatography method on amylose‐based stationary phase (Chiralpak AD) with n‐hexane–2‐propanol (90:10, v/v) as mobile phase allowed the enantioseparation of non‐dansylated and dansylated benzimidazole derivatives, prepared from potent‐AMPK activators, to be achieved. Using both fluorescence and ultraviolet detection, limits of detection and quantification were determined. Fluorescence detection seems to be the most appropriate technique since the first enantiomer of dansylated benzimidazole 8 eluted with a limit of quantification of 2.25 nm. The quantification limit was improved 10‐fold by fluorescence detection compared with a previous report describing mass spectrometry detection. Linearity and repeatability parameters were validated. These lower limits obtained by fluorescence detection, associated with good resolution observed for the dansylated derivatives, make this chiral methodology convenient for the use of these fluorescent potent‐AMPK activators as probes to elucidate their cellular localization and their mechanism of action. Copyright © 2013 John Wiley & Sons, Ltd.
Asymmetric facial expressions: revealing richer emotions for embodied conversational agents
Authors: Ahn Junghyun , Gobron Stephane , Thalmann Daniel , Boulic Ronan
Published: July 2013

In this paper, we propose a method to achieve effective facial emotional expressivity for embodied conversational agents by considering two types of asymmetry when exploiting the valence–arousal–dominance representation of emotions. Indeed, the asymmetry of facial expressions helps to convey complex emotional feelings such as conflicting and/or hidden emotions due to social conventions. To achieve such a higher degree of facial expression in a generic way, we propose a new model for mapping the valence–arousal–dominance emotion model onto a set of 12 scalar facial part actions built mostly by combining pairs of antagonist action units from the Facial Action Coding System. The proposed linear model can automatically drive a large number of autonomous virtual humans or support the interactive design of complex facial expressions over time. By design, our approach produces symmetric facial expressions, as expected for most of the emotional spectrum. However, more complex ambivalent feelings can be produced when differing emotions are applied on the left and right sides of the face. We conducted an experiment on static images produced by our approach to compare the expressive power of symmetric and asymmetric facial expressions for a set of eight basic and complex emotions. Results confirm both the pertinence of our general mapping for expressing basic emotions and the significant improvement brought by asymmetry for expressing ambivalent feelings. Copyright © 2013 John Wiley & Sons, Ltd.
AA‐FVDM: An accident‐avoidance full velocity difference model for animating realistic street‐level traffic in rural scenes
Authors: Lu Xuequan , Chen Wenzhi , Xu Mingliang , Wang Zonghui , Deng Zhigang , Ye Yangdong
Published: July 2013

Most of existing traffic simulation efforts focus on urban regions with a coarse two‐dimensional representation; relatively few studies have been conducted to simulate realistic three‐dimensional traffic flows on a large, complex road web in rural scenes. In this paper, we present a novel agent‐based approach called accident‐avoidance full velocity difference model (abbreviated as AA‐FVDM) to simulate realistic street‐level rural traffics, on top of the existing FVDM. The main distinction between FVDM and AA‐FVDM is that FVDM cannot handle a critical real‐world traffic problem while AA‐FVDM settles this problem and retains the essence of FVDM. We also design a novel scheme to animate the lane‐changing maneuvering process (in particular, the execution course). Through numerous simulations, we demonstrate that besides addressing a previously unaddressed real‐world traffic problem, our AA‐FVDM method efficiently (in real time) simulates large‐scale traffic flows (tens of thousands of vehicles) with realistic, smooth effects. Furthermore, we validate our method using real‐world traffic data, and the validation results show that our method measurably outperforms state‐of‐the‐art traffic simulation methods.Copyright © 2013 John Wiley & Sons, Ltd.
The Effect of Substituents in PNPNH Ligands on Activity and Selectivity of a Chromium‐Based Catalyst System for Highly Selective Ethylene Trimerization
Authors: Heinig Stefan , Wöhl Anina , Müller Wolfgang , Al‐Hazmi Mohammed H. , Müller Bernd H. , Peulecke Normen , Rosenthal Uwe
Published: July 2013

The influence of ligand substituents on a highly selective homogeneous catalyst system for the trimerization of ethylene to 1‐hexene consisting of chromium(III) acetylacetonate, a ligand with a PNPNH backbone, tetraphenylphosphonium chloride as chlorine source, and triethyl aluminum as activator was investigated. These N‐modified and P‐modified ligands, which differ strongly in their electronic and steric properties of the substituents, were tested in the ethylene trimerization at three temperatures (50, 70, and 90 °C). Interestingly, the substituents at the N atoms of the PNPNH‐backbone had only little effect on the catalytic activity, on 1‐hexene selectivity, and on thermal stability of the catalyst system, whereas the substituents at the P atoms significantly influenced the efficiency of the system. This is even more surprising as the PNP ligand from SASOL for ethylene tetramerization is much more sensitive against substituent variation at its N atom.
A Rapid and Efficient Way to Dynamic Creation of Cross‐Reactive Sensor Arrays Based on Ionic Liquids
Authors: Zhu Wei , Li Weina , Yang Haowei , Jiang Yin , Wang Chen , Chen Yu , Li Guangtao
Published: July 2013

Based on the simple counterion exchange of ionic liquids, a rapid, facile, and efficient strategy to create a cross‐reactive sensor array with a dynamic tunable feature was developed, and exemplified by the construction of a sensor array for the identification and classification of nitroaromatics and explosives mimics. To achieve a good sensing system with fast response, good sensitivity, and low detection limit, the synthesized ionic liquid receptors were tethered onto a silica matrix with a macro‐mesoporous hierarchical structure. Through the facile anion exchange approach, abundant ionic‐liquid‐based individual receptors with diversiform properties, such as different micro‐environments, diverse molecular interactions, and distinctive physico‐chemical properties, were easily and quickly synthesized to generate a distinct fingerprint of explosives for pattern recognition. The reversible anion exchange ability further endowed the sensor array with a dynamic tunable feature as well as good controllability and practicality for real‐world application. With the assistance of statistical analysis, such as principal component analysis (PCA) and linear discrimination analysis (LDA), an optimized‐size array with a good resolution was rationally established from a large number of IL‐based receptors. The performed experiments suggested that the ionic‐liquid‐based sensing protocol is a general and powerful strategy for creating a cross‐reactive sensor array that could find a wide range of applications for sensing various analytes or complex mixtures.
Can Conventional Bases and Unsaturated Hydrocarbons Be Converted into Gas‐Phase Superacids That Are Stronger than Most of the Known Oxyacids? The Role of Beryllium Bonds
Authors: Yáñez Manuel , Mó Otilia , Alkorta Ibon , Elguero José
Published: July 2013

The association of BeX2(X: H, F, Cl) derivatives with azoles leads to a dramatic increase of their intrinsic acidity. Hence, whereas 1H‐tetrazole can be considered as a typical N base in the gas phase, the complex 1H‐tetrazole–BeCl2is predicted to be, through the use of high‐level G4 ab initio calculations, a nitrogen acid stronger than perchloric acid. This acidity enhancement is due to a more favorable stabilization of the deprotonated species after the beryllium bond is formed, because the deprotonated anion is a much better electron donor than the neutral species. Consequently, this is a general phenomenon that should be observed for any Lewis base, including those in which the basic site is a hydroxy group, an amino group, a carbonyl group, an aromatic N atom, a second‐row atom, or the π system of unsaturated hydrocarbons. The consequence is that typical bases like aniline or formamide lead to BeX2complexes that are stronger acids than phosphoric or chloric acids. Similarly, water, methanol, and SH2become stronger acids than sulfuric acid, pyridine becomes a C acid almost as strong as acetic acid, and unsaturated hydrocarbons such as ethylene and acetylene become acids as strong as nitric and sulfuric acids, respectively.
Cobalt‐catalyzed Selective CF Bond Activation and Alkylation of Polyfluoroaryl Imines
Authors: Lu Faguan , Sun Hongjian , Li Xiaoyan
Published: July 2013

In this paper the CF bond activation of polyfluoroaryl imines is explored at cobalt(0) center with an imine‐N atom as an anchoring group. The reaction of F5C6‐CHN‐(2′‐ClC6H4) (2) and F5C6‐CHN‐C6H5 (3) with Co(PMe3)4 afforded the CF bond activation products (ortho‐F4C6‐CHN‐(2′‐ClC6H4))Co(I)(PMe3)3 (5) and (ortho‐F4C6‐CHN‐C6H5)Co(II)(F)(PMe3)2 (6), while only π‐(CN) coordinated cobalt(0) complex (2,4,5‐F3C6H2‐CHN‐(4′‐ClC6H4))Co(0)(PMe3)3 (4) was obtained from 2,4,5‐F3C6H2‐CHN‐(4′‐ClC6H4) (1) without CF bond activation. Complexes 4–6 were characterized through X‐ray single crystal diffraction. It was also found that dialkylation of N‐(perfluorobenzylidene)benzenamine with organozinc reagents could be catalyzed by Co(PMe3)4 via C,C‐coupling reaction under mild conditions.
Palladium‐Catalyzed Cross‐Coupling of Fluorinated Vinyl Chlorides with Terminal Alkynes: A General Protocol to Fluorinated Enynes
Authors: Chen Sheng , Xu Chunfa , Lu Long , Shen Qilong
Published: July 2013

An efficient and cost‐effective method for the preparation of fluorinated conjugated enynes was described. The method was compatible with a variety of functional groups such as chloride, amine, cyano and ester group. The method could also be extended to the coupling of (R,Z)‐3‐(2‐chloro‐1,2‐difluorovinyl)‐4‐alkyloxazolidin‐2‐one (3) with moderate yields.
L‐Lysine/imidazole‐catalyzed Multicomponent Cascade Reaction: Facile Synthesis of C5‐substituted 3‐Methylcyclohex‐2‐enones
Authors: Xiang Ziwei , Liu Zhiqiang , Liang Yiru , Wu Qi , Lin Xianfu
Published: July 2013

A facile and simple route for the direct preparation of substituted 3‐methylcyclohex‐2‐enone via Aldol‐Robinson cascade reaction of aldehydes and acetones catalyzed by the new catalytic system of L‐lysine/imidazole in n‐heptane with 0.5% water was reported. A variety of substrates can participate in the process efficiently. The merits of this method included inexpensive and easily available starting materials and catalyst, the good yield of products and the straightforward work‐up.
Probing the S1′ Site for the Identification of Non‐Zinc‐Binding MMP‐2 Inhibitors
Authors: Di Pizio Antonella , Laghezza Antonio , Tortorella Paolo , Agamennone Mariangela
Published: July 2013

Matrix metalloproteinases (MMPs) are zinc‐dependent enzymes involved in several pathological states. Among them, MMP‐2 is a relevant therapeutic target because of its role in cancer development and progression. Many MMP inhibitors (MMPIs) have been discovered over the last 30 years, and the majority of them contain a functional group that binds the zinc ion (zinc‐binding group; ZBG). Unfortunately, no MMPIs have reached the market yet, owing to toxic effects due to unselective interactions of the ZBG. The new generation of MMPIs that do not bind the zinc ion could overcome problems of selectivity and toxicity, but have so far been developed only for MMP‐8, ‐12, and ‐13. In this work, a virtual screening protocol was established by combining ligand‐ and structure‐based methods to identify non‐zinc‐binding MMP‐2 inhibitors using a new‐generation MMP‐8 inhibitor as a probe to find unexplored interactions in the MMP‐2 S1′ site. The screening allowed the identification of micromolar MMP‐2 inhibitors that putatively avoid binding the zinc ion, as demonstrated by docking calculations. The LIA model, built to correlate predicted and experimental binding energies of the identified non‐zinc‐binding MMP‐2 hits, underpins the reliability of the predicted docking poses.
Thiuram Disulfides as Pseudo‐irreversible Inhibitors of Lymphoid Tyrosine Phosphatase
Authors: Kulkarni Rhushikesh A. , Stanford Stephanie M. , Vellore Nadeem A. , Krishnamurthy Divya , Bliss Matthew R. , Baron Riccardo , Bottini Nunzio , Barrios Amy M.
Published: July 2013

We screened a small library of thiuram disulfides for inhibition of lymphoid tyrosine phosphatase (LYP) activity. The parent thiuram disulfide, disulfiram, inhibited LYP activity in vitro and in Jurkat T cells, whereas diethyldithiocarbamate failed to inhibit LYP at the concentrations tested. Compound 13, an N‐(2‐thioxothiazolidin‐4‐one) analogue, was found to be the most potent LYP inhibitor in this series, with an IC50 value of 3 μM. Compound 13 inhibits LYP pseudo‐irreversibly, as evidenced by the time‐dependence of inhibition, with a Ki value of 1.1 μM and a kinact value of 0.004 s−1. The inhibition of LYP by compound 13 could not be reversed significantly by incubation with glutathione or by prolonged dialysis, but could be partially reversed by incubation with dithiothreitol. Compound 13 also inhibited LYP activity in Jurkat T cells.
Collaborating across multiple health care institutions in an urban colorectal cancer screening program
Authors: Villanueva Robert , Gugel Donna , Dwyer Diane M.
Published: July 2013

BACKGROUND

Maryland, excluding Baltimore City, began public health screening for colorectal cancer in 2000. Initiating colorectal cancer screening in Baltimore City was an objective in the Maryland Comprehensive Cancer Control Plan. The Centers for Disease Control and Prevention's (CDC's) funding announcement for the “Colorectal Cancer Screening Demonstration Program” (CRCSDP) was seen as a potential opportunity for Maryland to begin screening in Baltimore City.

METHODS

The Maryland Department of Health and Mental Hygiene (DHMH), the American Cancer Society, and five Baltimore City Hospitals collaborated to develop the funding application and model for the Baltimore City CRCSDP. After receipt of funding, between 2005 and September 2009, screening sites collaborated with the DHMH to implement the multi‐site colorectal cancer screening program in Baltimore City.

RESULTS

Close collaboration across organizational boundaries enabled the funding, formation, and implementation of the CRCSDP in Baltimore City. The Baltimore City CRCSDP illustrates the complexity of establishing a functional public health screening program. The program overcame expected and unexpected fiscal, programmatic, and clinical challenges to successfully perform 709 colonoscopies screening cycles among 696 people and detect three cancers during the 38 months of screening.

CONCLUSIONS

Partnerships among the state and local health department, the American Cancer Society, and hospitals in Baltimore City enabled the implementation of this successful program. Lessons learned from the collaborative planning process and the program implementation may facilitate similar collaborations in other geographic areas. Cancer 2013;119(15 suppl):2905–13. © 2013 American Cancer Society.
Clinical case management and navigation for colonoscopy screening in an academic medical center
Authors: Cavanagh Mary F. , Lane Dorothy S. , Messina Catherine R. , Anderson Joseph C.
Published: July 2013

BACKGROUND

One of 5 nationally funded Centers for Disease Control and Prevention Colorectal Cancer (CRC) Screening Demonstration Programs, Project SCOPE, was conducted at an academic medical center and provided colonoscopy screening at no cost to underserved minority patients from local community health centers.

METHODS

Established barriers to CRC screening (eg, financial, language, transportation) among the target population were addressed through clinical coordination of care by key project staff. The use of a clinician with a patient navigator allowed for the performance of precolonoscopy “telephone visits” instead of office visits to the gastroenterologist in virtually all patients. The clinician elicited information relevant to making screening decisions (eg, past medical and surgical history, focused review of systems, medication/supplement use, CRC screening history). The patient navigator reduced barriers, including, but not limited to, scheduling, transportation, and physical navigation of the medical center on the day of colonoscopy.

RESULTS

Preprogram preparation was vital in laying groundwork for the project, yet enhancements to the program were ongoing throughout the screening period. Detailed referral forms from primary care physicians, coupled with information obtained during telephone interviews, facilitated high colonoscopy completion rates and excellent patient satisfaction. Similarly valuable was the employment of a bilingual patient navigator, who provided practical and emotional patient support.

CONCLUSIONS

Academic medical centers can be efficient models for providing CRC screening to disadvantaged populations. Coordination of care by a preventive medicine department, directing the recruitment, scheduling, prescreening education, and the evaluation and preparation of target populations had an overall positive effect on CRC screening with colonoscopy among patients from a community health center. Cancer 2013;119(15 suppl):2894–904. © 2013 American Cancer Society.
Clinical outcomes from the CDC's Colorectal Cancer Screening Demonstration Program
Authors: Seeff Laura C. , Royalty Janet , Helsel William E. , Kammerer William G. , Boehm Jennifer E. , Dwyer Diane M. , Howe William R. , Joseph Djenaba , Lane Dorothy S. , Laughlin Melinda , Leypoldt Melissa , Marroulis Steven C. , Mattingly Cynthia A. , Nadel Marion R. , Phillips‐Angeles Ellen , Rockwell Tanner J. , Ryerson A. Blythe , Tangka Florence K. L.
Published: July 2013

BACKGROUND

Colorectal cancer remains the second leading cause of cancer‐related deaths among US men and women. Screening rates have been slow to increase, and disparities in screening remain.

METHODS

To address the disparity in screening for this high burden but largely preventable disease, the Centers for Disease Control and Prevention (CDC) designed and established a 4‐year Colorectal Cancer Screening Demonstration Program (CRCSDP) in 2005 for low‐income, under‐insured or uninsured men and women aged 50 to 64 years in 5 participating US program sites. In this report, the authors describe the design of the CRCSDP and the overall clinical findings and screening test performance characteristics, including the positive fecal occult blood testing (FOBT) rate; the rates of polyp, adenoma, and cancer detection with FOBTs and colonoscopies; and the positive predicative value for polyps, adenomas, and cancers.

RESULTS

In total, 5233 individuals at average risk and increased risk were screened for colorectal cancer across all 5 sites, including 44% who underwent screening FOBT and 56% who underwent screening colonoscopy. Overall, 77% of all individuals screened were women. The FOBT positivity rate was 10%. Results from all screening or diagnostic colonoscopies indicated that 75% had negative results and required a repeat screening colonoscopy in 10 years, 16% had low‐risk adenomas and required surveillance colonoscopy in 5 to 10 years, 8% had high‐risk adenomas and required surveillance colonoscopy in 3 years, and 0.6% had invasive cancers.

CONCLUSIONS

This report documents the successes and challenges in implementing the CDC's CRCSDP and describes the clinical outcomes of this 4‐year initiative, the patterns in program uptake and test choice, and the comparative test performance characteristics of FOBT versus colonoscopy. Patterns in final outcomes from the follow‐up of positive screening tests were consistent with national registry data. Cancer 2013;119(15 suppl):2820–33. © 2013 American Cancer Society.
Assessing screening quality in the CDC's Colorectal Cancer Screening Demonstration Program
Authors: Nadel Marion R. , Royalty Janet , Shapiro Jean A. , Joseph Djenaba , Seeff Laura C. , Lane Dorothy S. , Dwyer Diane M.
Published: July 2013

BACKGROUND

Gaps in screening quality in community practice have been well documented. The authors examined recommended indicators of screening quality in the Centers for Disease Control and Prevention's Colorectal Cancer Screening Demonstration Program (CRCSDP), which provided colorectal cancer screening and diagnostic services between 2005 and 2009 for asymptomatic, low‐income, underinsured, or uninsured individuals at 5 sites around the United States.

METHODS

For each client screened in the CRCSDP, a standardized set of colorectal cancer clinical data elements was collected. Data regarding client age, screening history, risk level, screening test indication, results, and recommendation for the next test were analyzed. For colonoscopies, data were analyzed regarding whether the cecum was reached, bowel preparation was adequate, and identified lesions were completely removed.

RESULTS

Overall, 53% of the fecal occult blood tests (FOBTs) (2295 tests) distributed were completed and returned. At the 2 sites with adequate numbers of FOBTs, 77% and 97%, respectively, of clients with positive results received follow‐up colonoscopies. Site‐specific cecal intubation rates ranged from 90% to 98%. Adenoma detection rates were 32% for men and 21% for women. For approximately one‐third of colonoscopies, the recommended interval to the next test was shorter than recommended by national guidelines. At some sites, endoscopists failed to report on the adequacy of bowel preparation and completeness of polyp removal.

CONCLUSIONS

Cecal intubation rates and adenoma detection rates met recommended levels. The authors identified the need for improvements in the follow‐up of positive FOBTs, documentation of important elements in colonoscopy reports, and recommendations for rescreening or surveillance intervals after colonoscopy. Monitoring quality indicators is important to improve screening quality. Cancer 2013;119(15 suppl):2834–41. © 2013 American Cancer Society.