bluuebunny/crossref_metadata_2025 huggingface dataset:
FACILE FUNCTIONALIZATION OF sp2 CARBON ALLOTROPES WITH A BIOBASED JANUS MOLECULE
Authors: Galimberti M. , Barbera V. , Guerra S. , Bernardi A.
Published: June 2017

A simple, versatile, sustainable, not expensive method for the functionalization of sp2 carbon allotropes, both nano-sized and nano-structured, without altering their bulk crystalline organization, is presented. Carbon materials available at the commercial scale were used: furnace carbon black (CB), nano-sized graphite with high surface area, and multiwalled carbon nanotubes. A bio-sourced molecule, 2-(2,5-dimethyl-1H-pyrrol-1-yl)-1,3-propanediol (serinol pyrrole), was used for the functionalization. Serinol pyrrole (SP) was obtained from serinol through a reaction with atomic efficiency of about 82%, performed in the absence of solvents or catalysts. Synthesis of serinol pyrrole was performed as well on carbon allotropes as the solid support. Adducts of serinol pyrrole with a carbon allotrope were prepared with the help of either thermal or mechanical energy. Functionalization yield was in all cases larger than 90%. With such adducts, stable dispersions in water and in NR latex were prepared. A few layers of graphene were isolated from the water dispersions, and NR-based composites precipitated from the latex revealed very even distribution of fine graphitic particles. Composites were prepared, based on NR, IR, and BR as the rubbers and CB and silica as the fillers, with different amounts of CB–SP adduct, and were cross-linked with a sulfur-based system without observing appreciable effect of functionalization on vulcanization kinetics. The CB–SP adduct led to appreciable reduction of the Payne effect.
The Effect of Hotel Development on Sustainable Tourism Development
Authors: Masa’deh Ra’ed , Nasseef Mohammed Abdullah , Suliman Mohammd , Albawab Monther
Published: June 2017

This study aims to examine the impact of hotel development (using the variables of positive social and cultural impacts, negative cultural & economic impacts, negative social impacts, community centered economic benefits, positive environmental impacts, government’s environment management, positive economic impacts, long-term planning, community development & involvement, amenities development & quality tourism experiences, and local prices & tax revenue) on sustainable tourism development at Aqaba hotels located in Jordan. A total of 170 questionnaire containing 44 items was used to collect information from the respondents. Simple regression, T-test, and ANOVA analyses were conducted to test the research hypotheses. Results of the current study revealed that there is a significant positive impact of hotel development on sustainable tourism development. Also, the results revealed that there is no significant difference in the impact of hotel development on sustainable tourism development that can be attributed to gender. Also, results indicated that there are no significant differences in the impact hotel development on sustainable tourism development in favor of age, educational level, personal income, work position, and hotel classification.
The Effect of Environmental Preservation, Advanced Technology, Hotel Image, and Service Quality on Guest Loyalty
Authors: Almomani Imran , Nasseef Mohammed Abdullah , Masa'deh Ra'ed , Bataine Fayez , Ayoub Ahmed
Published: June 2017

This paper aims at investigating the effects of environmental preservation, advanced technology, hotel image, and service quality on guest loyalty. A total of 193 questionnaire containing 48 items was used to collect information from guests in five-star hotels in Aqab city located in Jordan. Multiple regression analysis was conducted to test the research hypotheses. Results of the current study revealed that there is a significant impact of environmental preservation, hotel image, and service quality on guest loyalty, whereas advanced technology has no significant impact on it. The implications of these results to both theory and practice is discussed at the end of this paper.
Ominous Phenomena such as Fraud and Forgery
Authors: Jani Hamid Reza Mirza , Mirdad Fatemeh
Published: June 2017

The main aim of this investigation is to examine crimes such as fraud and forgery and characteristics of convicts in a new context. To this end, prisoners are grouped in terms of their statuses in Mashhad city and some characteristics of convicts including sex ratio, marital status, educational level, and occupational status are studied. Using data analysis, proportions of the data are analyzed and the findings show that characteristic of convicts are important factors in committing crimes. That is, characteristics of convicts have influence on their fraud and forgery crimes. As well, crime management is another major issue in this research. Crime management can be not only controlling and limiting the convicts, but also informing the victims. Victims should be kept better informed of the consequences of cupidity or credulity. Therefore, the issue of characteristics of convicts is an intriguing one which can help us find strengthen and weakness of current solutions and problems.
Solutions to the Advancement of Stem Cell Research
Authors: Huang Sharon S. , Huang Erick C. , Huang Chao Shen
Published: June 2017

Stem cell research is a developing field of research that is both promising and exciting. Although research has greatly furthered scientists’ knowledge of pathological diseases, stem cell research is not unmet with controversy. These oppositions stall the advancement of stem cell therapy and its potential to cure or save millions of people’s lives, an obstacle that should be overcome for the benefit of many. Thus, to get rid of the obstacles that prohibit the advancement of stem cell research, the public should be taught the basics of stem cell research through federal funded advertisements, a research institution gathering scientist worldwide should be established outside of the US with the goal of primarily conducting stem cell research, wherever the institution is established, funding for research should not be limited to governmental funding, and finally, an international guideline for stem cell research should be established.
Specyfika kształtowania się sektora organizacji społecznych w Nowej Zelandii
Authors: Ćwikliński Konrad
Published: June 2017

Civil society and the organizations included in the system has been shaped in New Zealand by factors specific to that country, due to cultural differences the two communities forming the social space. Maori community, which as a result of natural processes of evolution has developed a specific model of social behavior. Characterized by a high respect for the family and the cultivation of cultural values. New Zealand during the colonial period was formed by regulating the social, legal and political from the British legislation, which formalization occurred with the signing of the Treaty Watangi, which gave basis for shaping the social and institutional order. On the other hand, forms of social activity and regulation known and operating in the UK since the eighteenth century. In particular, charities, clubs, lodges, societies and associations of craft. organizations.
Spuścizna świata antycznego w życiu politycznym Europy
Authors: Lenkiewicz Tomasz
Published: June 2017

The precise conceptualization of a spatial dimension of Europe is highly controversial. Taking the diversity of criteria, factors and determinants into account, one may tell that Europe is perceived as a geographic, cultural, meta-political, political and civilization space. The arbitrary indication of Ural Mountains as an eastern border of Europe is still being questioned. Common roots of European tradition and identity are being found in Greek, Roman and Judeo-Christian tradition. Europe as geographical identificator emerged in ancient Greece and had axiological content from its very begining.
Letters to the Editor: Into the Future, First Look Within … and Up
Authors: MacPherson Jay , Mercer Kenneth L.
Published: June 2017

Compilation of letters regarding articles published in past issues of the Journal AWWA.
Target Coping Strategies for Interventions Aimed at Maximizing Psychosocial Adjustment in People with Multiple Sclerosis
Authors: Grech Lisa B. , Kiropoulos Litza A. , Kirby Katherine M. , Butler Ernest , Paine Mark , Hester Robert
Published: June 2017

Background:

The experience of psychological distress is prevalent in people with multiple sclerosis (MS), including high levels of stress, anxiety, and depression. It has been shown that people with MS use less adaptive coping compared with healthy individuals. This study examined the ability of coping strategies to predict maladaptive and adaptive psychosocial outcomes across areas of stress, depression, anxiety, and quality of life (QOL) in people with MS.

Methods:

107 people with MS completed measures of depression (Beck Depression Inventory–II), anxiety (State-Trait Anxiety Inventory), QOL (Multiple Sclerosis Quality of Life–54), stress (Daily Hassles Scale), and coping (COPE inventory).

Results:

Consistent with expectations, depression, frequency of stress, trait anxiety, and mental health QOL were predicted by adaptive and maladaptive coping styles. Severity of stressful events was predicted by maladaptive, but not adaptive, coping styles. Depression and mental health QOL were most prominently connected to coping use. Emotional preoccupation and venting showed the strongest relationship with poorer psychosocial outcomes, whereas positive reinterpretation and growth seemed to be most beneficial.

Conclusions:

The results of this study highlight the importance of intervention programs targeting specific coping strategies to enhance psychosocial adjustment for people with MS.
Semen amyloids participate in spermatozoa selection and clearance
Authors: Roan Nadia R , Sandi-Monroy Nathallie , Kohgadai Nargis , Usmani Shariq M , Hamil Katherine G , Neidleman Jason , Montano Mauricio , Ständker Ludger , Röcker Annika , Cavrois Marielle , Rosen Jared , Marson Kara , Smith James F , Pilcher Christopher D , Gagsteiger Friedrich , Sakk Olena , O’Rand Michael , Lishko Polina V , Kirchhoff Frank , Münch Jan , Greene Warner C
Published: June 2017

Unlike other human biological fluids, semen contains multiple types of amyloid fibrils in the absence of disease. These fibrils enhance HIV infection by promoting viral fusion to cellular targets, but their natural function remained unknown. The similarities shared between HIV fusion to host cell and sperm fusion to oocyte led us to examine whether these fibrils promote fertilization. Surprisingly, the fibrils inhibited fertilization by immobilizing sperm. Interestingly, however, this immobilization facilitated uptake and clearance of sperm by macrophages, which are known to infiltrate the female reproductive tract (FRT) following semen exposure. In the presence of semen fibrils, damaged and apoptotic sperm were more rapidly phagocytosed than healthy ones, suggesting that deposition of semen fibrils in the lower FRT facilitates clearance of poor-quality sperm. Our findings suggest that amyloid fibrils in semen may play a role in reproduction by participating in sperm selection and facilitating the rapid removal of sperm antigens.
Cryo-electron tomography reveals novel features of a viral RNA replication compartment
Authors: Ertel Kenneth J , Benefield Desirée , Castaño-Diez Daniel , Pennington Janice G , Horswill Mark , den Boon Johan A , Otegui Marisa S , Ahlquist Paul
Published: June 2017

Positive-strand RNA viruses, the largest genetic class of viruses, include numerous important pathogens such as Zika virus. These viruses replicate their RNA genomes in novel, membrane-bounded mini-organelles, but the organization of viral proteins and RNAs in these compartments has been largely unknown. We used cryo-electron tomography to reveal many previously unrecognized features of Flock house nodavirus (FHV) RNA replication compartments. These spherular invaginations of outer mitochondrial membranes are packed with electron-dense RNA fibrils and their volumes are closely correlated with RNA replication template length. Each spherule’s necked aperture is crowned by a striking cupped ring structure containing multifunctional FHV RNA replication protein A. Subtomogram averaging of these crowns revealed twelve-fold symmetry, concentric flanking protrusions, and a central electron density. Many crowns were associated with long cytoplasmic fibrils, likely to be exported progeny RNA. These results provide new mechanistic insights into positive-strand RNA virus replication compartment structure, assembly, function and control.
Charms, charmers and charming
Authors: Kuperjanov Andres
Published: June 2017

Conference report: Charms, Charmers and Charming. International Conference (Pécs, May 15-17, 2015)
Europatitan eastwoodi, a new sauropod from the lower Cretaceous of Iberia in the initial radiation of somphospondylans in Laurasia
Authors: Torcida Fernández-Baldor Fidel , Canudo José Ignacio , Huerta Pedro , Moreno-Azanza Miguel , Montero Diego
Published: June 2017

The sauropod of El Oterillo II is a specimen that was excavated from the Castrillo de la Reina Formation (Burgos, Spain), late Barremian–early Aptian, in the 2000s but initially remained undescribed. A tooth and elements of the axial skeleton, and the scapular and pelvic girdle, represent it. It is one of the most complete titanosauriform sauropods from the Early Cretaceous of Europe and presents an opportunity to deepen our understanding of the radiation of this clade in the Early Cretaceous and study the paleobiogeographical relationships of Iberia with Gondwana and with other parts of Laurasia. The late Barremian–early Aptian is the time interval in the Cretaceous with the greatest diversity of sauropod taxa described in Iberia: two titanosauriforms,TastavinsaurusandEuropatitan; and a rebbachisaurid,Demandasaurus. The new sauropodEuropatitan eastwoodin. gen. n. sp. presents a series of autapomorphic characters in the presacral vertebrae and scapula that distinguish it from the other sauropods of the Early Cretaceous of Iberia. Our phylogenetic study locatesEuropatitanas the basalmost member of the Somphospondyli, clearly differentiated from other clades such as Brachiosauridae and Titanosauria, and distantly related to the contemporaneousTastavinsaurus.Europatitancould be a representative of a Eurogondwanan fauna likeDemandasaurus, the other sauropod described from the Castrillo de la Reina Formation. The presence of a sauropod fauna with marked Gondwananan affinities in the Aptian of Iberia reinforces the idea of faunal exchanges between this continental masses during the Early Cretaceous. Further specimens and more detailed analysis are needed to elucidate if this Aptian fauna is caused by the presence of previously unnoticed Aptian land bridges, or it represents a relict fauna from an earlier dispersal event.
Differential gene expression analysis by RNA-seq reveals the importance of actin cytoskeletal proteins in erythroleukemia cells
Authors: Fernández-Calleja Vanessa , Hernández Pablo , Schvartzman Jorge B. , García de Lacoba Mario , Krimer Dora B.
Published: June 2017

Development of drug resistance limits the effectiveness of anticancer treatments. Understanding the molecular mechanisms triggering this event in tumor cells may lead to improved therapeutic strategies. Here we used RNA-seq to compare the transcriptomes of a murine erythroleukemia cell line (MEL) and a derived cell line with induced resistance to differentiation (MEL-R). RNA-seq analysis identified a total of 596 genes (Benjamini–Hochberg adjustedp-value < 0.05) that were differentially expressed by more than two-fold, of which 81.5% (486/596) of genes were up-regulated in MEL cells and 110 up-regulated in MEL-R cells. These observations revealed that for some genes the relative expression of mRNA amount in the MEL cell line has decreased as the cells acquired the resistant phenotype. Clustering analysis of a group of genes showing the highest differential expression allowed identification of a sub-group among genes up-regulated in MEL cells. These genes are related to the organization of the actin cytoskeleton network. Moreover, the majority of these genes are preferentially expressed in the hematopoietic lineage and at least three of them,Was(Wiskott Aldrich syndrome),Btk(Bruton’s tyrosine kinase) andRac2, when mutated in humans, give rise to severe hematopoietic deficiencies. Among the group of genes that were up-regulated in MEL-R cells, 16% of genes code for histone proteins, both canonical and variants. A potential implication of these results on the blockade of differentiation in resistant cells is discussed.
Treatment Outcome of Obstructive Colorectal Cancer With Bowel Perforation
Authors: Ihara Keisuke , Yamaguchi Satoru , Shida Yosuke , Yokoyama Haruka , Kubo Tsukasa , Muroi Hiroto , Ogata Hideo , Ito Jun , Nakajima Masanobu , Sasaki Kinro , Tsuchioka Takashi , Kato Hiroyuki
Published: June 2017

The objective of this study was to analyze the short- and long-term treatment outcomes of patients with bowel perforation caused by obstructive colorectal cancer. From April 2003 to March 2013, 15 patients with bowel perforation caused by obstructive colorectal cancer underwent emergency surgery at our hospital. Clinical outcomes were retrospectively analyzed by age, sex, tumor location, tumor stage, preoperative APACHE II severity score, time to surgery from diagnosis, operative method, and postoperative complications. We studied short-term outcomes and long-term prognosis by overall survival. Ten men and 5 women, with a median age of 67.6 years, were enrolled in the study. The mortality rate was 20%, and the median APACHE II score was 15. The 11 patients who survived had significantly lower APACHE II scores than the 4 fatal cases (P = 0.02). Excluding the patient with stage IV cancer, the median overall survival was 18.9 months. Five patients (50%) had recurrence and distant metastasis. APACHE II score may be a useful predictive marker for short-term outcome and determining operative method in patients with bowel perforation caused by obstructive colorectal cancer. Perforation should be considered as a high-risk factor for cancer recurrence, most of which are peritoneal.
Temporal variation of tectonic tremor activity in southern Taiwan around the 2010 ML6.4 Jiashian earthquake
Authors: Chao Kevin , Peng Zhigang , Hsu Ya‐Ju , Obara Kazushige , Wu Chunquan , Ching Kuo‐En , van der Lee Suzan , Pu Hsin‐Chieh , Leu Peih‐Lin , Wech Aaron
Published: June 2017

Deep tectonic tremor, which is extremely sensitive to small stress variations, could be used to monitor fault zone processes during large earthquake cycles and aseismic processes before large earthquakes. In this study, we develop an algorithm for the automatic detection and location of tectonic tremor beneath the southern Central Range of Taiwan and examine the spatiotemporal relationship between tremor and the 4 March 2010 ML6.4 Jiashian earthquake, located about 20 km from active tremor sources. We find that tremor in this region has a relatively short duration, short recurrence time, and no consistent correlation with surface GPS data. We find a short‐term increase in the tremor rate 19 days before the Jiashian main shock, and around the time when the tremor rate began to rise one GPS station recorded a flip in its direction of motion. We hypothesize that tremor is driven by a slow‐slip event that preceded the occurrence of the shallower Jiashian main shock, even though the inferred slip is too small to be observed by all GPS stations. Our study shows that tectonic tremor may reflect stress variation during the prenucleation process of a nearby earthquake.
Jupiter's polar ionospheric flows: High resolution mapping of spectral intensity and line‐of‐sight velocity of H3+ ions
Authors: Johnson Rosie E. , Stallard Tom S. , Melin Henrik , Nichols Jonathan D. , Cowley Stan W. H.
Published: June 2017

We present a detailed study of the
auroral emission at Jupiter, which uses data taken on 31 December 2012 with the long‐slit echelle spectrometer Cryogenic Infrared Echelle Spectrograph (European Southern Observatory's Very Large Telescope). The entire northern auroral region was observed using significantly more slit positions than previous studies, providing a highly detailed view of ionospheric flows, which were mapped onto polar projections. Previous observations of ionospheric flows in Jupiter's northern auroral ionosphere, using the long‐slit echelle spectrometer CSHELL (NASA Infrared Telescope Facility) to measure the Doppler‐shifted
ν
2 Q(1,0−) line at 3.953 μm, showed a strongly subrotating region that was nearly stationary in the inertial magnetic frame of reference, suggesting an interaction with the solar wind. In this work, we observe this stationary region coincident with a polar region with very weak infrared emission, typically described as the dark region in UV observations. Although our observations cannot determine the exact mechanisms of this coupling, the coincidence between solar wind controlled ionospheric flows and a region with very low auroral brightness may provide new insights into the nature of the solar wind coupling. We also detected a superrotating ionospheric flow measured both at and equatorward of the narrow bright portion of the main auroral emission. The origin of this flow remains uncertain. Additionally, we detect a strong velocity shear poleward of the peak in brightness of the main auroral emission. This is in agreement with past models which predict that conductivity, as well as velocity shear, plays an important role in generating the main auroral emission.
Geographic variations in lowermost mantle structure from the ray parameters and decay constants of core‐diffracted waves
Authors: Euler Garrett G. , Wysession Michael E.
Published: June 2017

We introduce an array‐based approach for constraining seismic velocity structure in the lowermost mantle by measuring the frequency dependence of the ray parameter p and decay constant γ for core‐diffracted waves (Pdiff and SHdiff). The approach uses an iterative multichannel cross‐correlation algorithm that solves for relative arrival times and amplitudes of core‐diffracted waveforms from multiple peaks in normalized correlograms from pairs of coazimuthal stations. The approach is applied to 60 mb ≥ 5.8 earthquakes for Pdiff and 36 for SHdiff during 2001–2002, with nearly 50,000 unique profile station pairs with epicentral‐distance differences of Δd ≥ 10° and azimuth differences of Δφ ≤ 10°, sampling a significant portion of the lowermost mantle. Cap‐averaging the resulting ray parameter estimates produces geographic variations that are largely consistent with the distribution of lowermost mantle large low‐velocity provinces and seismically fast slab‐accumulation regions seen in seismic tomography models, whose locations also strongly influence the geographic distribution of heat flow out of the core. Geographic variations in station‐pair diffracted‐wave decay constants differ from those of the ray parameters, suggesting that variations in the decay of core‐diffracted waves are more linked to lowermost mantle seismic velocity gradients than absolute values of seismic velocity. The ray parameters and decay constants of core‐diffracted waves are strongly frequency‐dependent, and these frequency variations also vary significantly with geographic location. Combining lateral and vertical seismic‐velocity variations with mineral‐physics data on elasticity and conductivity of lowermost mantle species can provide constraints on D″ composition and CMB heat flux.
Intercultural Communication Study in China
Authors: Chen Ling
Published: June 2017

Intercultural communication studies as an academic study area in China has mushroomed in recent decades, first taken up—and still mainly led—by scholars in English as a foreign language education, with important contributions from communication scholars. The scholarship is generally represented in continuous discussion on the conceptual front with broadening appreciation of this topic area to consider all its complexity, while data‐based research is still in its infancy. Major research topics have largely concentrated on language‐related communication aspects, from cultural influence on language learners to language use in numerous situations to reproduce culture and affect intercultural communication. Emerging topics reflect efforts to more directly connect China and global contexts in intercultural communication study.
Individualism and Collectivism
Authors: Bhawuk Dharm P. S.
Published: June 2017

The constructs of individualism and collectivism have been used in the social sciences from the beginning of research. However, the constructs gained popularity in the 1980s, and they continue to draw the attention of social scientists in all disciplines even today. A theoretical framework using the independent and interdependent concepts of selves at its core is presented to explain the differences between these constructs. Because of differences in concepts of selves, people treat their ingroup and outgroup differently; they act differently in the society by following their attitude or conforming to social norms; and they engage in a different pattern of social exchange with other individuals. The entry discusses these differences and their implications for intercultural communication.
Reaktionen von Donor‐Akzeptor‐Cyclopropanen mit Naphthochinonen: eine Kombination aus Redox‐ und Lewis‐Säure‐Katalyse
Authors: Lücht Alexander , Patalag Lukas J. , Augustin André U. , Jones Peter G. , Werz Daniel B.
Published: June 2017

2‐Arylcyclopropandicarboxylate werden mit Naphthochinonen zur Reaktion gebracht. Der Schlüsselschritt besteht in der Verwendung von katalytischen Mengen an SnCl2, das sowohl als Elektronendonor als auch als Lewis‐Säure fungiert. Mittels einer In‐situ‐Umpolung wird das vormals elektrophile Naphthochinon in ein Nukleophil überführt. Dieses löst die Ringöffnung des Dreirings aus, wobei eine neue C‐C‐Bindung geknüpft wird. Werden die so erhaltenen Produkte mit einer Base unter oxidativen Bindungen umgesetzt, führt dies – durch Abspaltung von Methylformiat – zu cyclopentanellierten Produkten mit einem komplett konjugierten π‐System, welche eine intensive Absorption im sichtbaren Bereich aufweisen.
Reactions of Donor–Acceptor Cyclopropanes with Naphthoquinones: Redox and Lewis Acid Catalysis Working in Concert
Authors: Lücht Alexander , Patalag Lukas J. , Augustin André U. , Jones Peter G. , Werz Daniel B.
Published: June 2017

Reactions of 2‐arylcyclopropane dicarboxylates with naphthoquinones are reported. The key feature was the use of catalytic amounts of SnCl2, which acts as both an electron donor and a Lewis acid. By an in situ umpolung of naphthoquinone the formerly electrophilic species is converted into a nucleophile that is able to trigger the ring‐opening of the three‐membered ring with formation of a new C−C bond. Treatment of these products with base under oxidative conditions resulted—through loss of methyl formate—in cyclopentannulated products with fully conjugated π systems exhibiting intensive absorptions in the visible range.
A selective colorimetric chemosensor for Fe3+
Authors: Kao Min‐Hsiu , Wan Chin‐Feng , Wu An‐Tai
Published: June 2017

Two simple colorimetric receptors PS and PP (thiophene and pyridine appended derivative) were prepared and their cation sensing properties were investigated. Receptors PS and PP displayed a selective colorimetric change (from colorless to orange) upon binding to Fe3+ in MeOH solution. The association constants for receptors PS–Fe3+ and PP–Fe3+ in MeOH were determined to be 1.15 × 106 and 4.31 × 106 M−1, respectively, using Hill plots. The detection limits of PS and PP were 490.7 ppm and 393.7 ppm, respectively.
Homo‐ and Heterobinuclear Cu and Pd Complexes with a Bridging Redox‐Active Bisguanidino‐Substituted Dioxolene Ligand: Electronic Structure and Metal–Ligand Electron‐Transfer
Authors: Schrempp David Fridolin , Schneider Elisa , Kaifer Elisabeth , Wadepohl Hubert , Himmel Hans‐Jörg
Published: June 2017

A new redox‐active 4,5‐bisguanidino‐substituted o‐benzoquinone ligand L is synthesized, which allows rational access to heterobinuclear complexes through the sequential coordination of two metals. In the examples discussed in this work, mononuclear Cu and Pd complexes are prepared in a first coordination step, and these complexes are then used as precursors to homobinuclear [CuII‐L0‐CuII] and heterobinuclear [PdII‐L0‐CuII] complexes. In the heterobinuclear complex, the PdII is coordinated by the softer bisguanidine side of L and the CuII by the harder dioxolene side (in line with the HSAB concept). The heterobinuclear complex is in a temperature‐dependent equilibrium with its dimer, with two unsymmetrical Cu‐Cl‐Cu bridges. The redox‐chemistry of the [CuII‐L‐CuII] and [PdII‐L‐CuII] complexes is studied. One‐electron oxidation of both complexes was found to be quasi‐reversible in CV experiments, and chemical one‐electron oxidation was achieved with NO+(SbF6−). In the case of the homobinuclear complex [L(CuCl2)2]+, intramolecular ligand–metal electron‐transfer, triggered by coordination of a CH3CN solvent molecule, leads to a temperature‐dependent equilibrium between the form [CuII‐L0‐CuIII] at low temperatures (with CH3CN coordinated to the CuIII atom) and [CuII‐L⋅+‐CuII] at higher temperatures (without CH3CN).
Activatable Near‐Infrared Probe for Fluorescence Imaging of γ‐Glutamyl Transpeptidase in Tumor Cells and In Vivo
Authors: Luo Zhiliang , Feng Liandong , An Ruibing , Duan Guanfu , Yan Runqi , Shi Hua , He Jian , Zhou Zhengyang , Ji Changge , Chen Hong‐Yuan , Ye Deju
Published: June 2017

γ‐Glutamyl transpeptidase (GGT) is a cell‐membrane‐bound enzyme that is involved in various physiological and pathological processes and is regarded as a potential biomarker for many malignant tumors, precise detection of which is useful for early cancer diagnosis. Herein, a new GGT‐activatable near‐infrared (NIR) fluorescence imaging probe (GANP) by linking of a GGT‐recognitive substrate γ‐glutamate (γ‐Glu) and a NIR merocyanine fluorophore (mCy‐Cl) with a self‐immolative linker p‐aminobenzyl alcohol (PABA) is reported. GANP was stable under physiological conditions, but could be efficiently activated by GGT to generate ≈100‐fold enhanced fluorescence, enabling high sensitivity (detection limit of ≈3.6 mU L−1) and specificity for the real‐time imaging of GGT activity as well as rapid evaluation of the inhibition efficacy of GGT inhibitors in living tumor cells. Notably, the deep tissue penetration ability of NIR fluorescence could further allow GANP to image GGT in frozen tumor tissue slices with large penetration depth (>100 μm) and in xenograft tumors in living mice. This GGT activatable NIR fluorescence imaging probe could facilitate the study and diagnosis of other GGT‐correlated diseases in vivo.
Cation Dependence of the Dimerization Enthalpy for A2[tetracyanoethylene]2 (A=NMe4, Mepy, NEt4) Possessing a Long, Multicenter Bond
Authors: Graham Adora G. , Fedin Matvey V. , Miller Joel S.
Published: June 2017

[TCNE].− (TCNE=tetracyanoethylene) has been isolated as D2h π–[TCNE]22− possessing a long, 2.9 Å multicenter 2‐electron‐4‐center (2e−/4c) C−C bond, and as C2 π–[TCNE]22− possessing a longer, 3.04 Å multicenter 2e−/6c (4 C+2 N atoms) bond. Temperature‐dependent UV/Vis spectroscopic measurements in 2‐methyltetrahydrofuran (MeTHF) has led to the determination of the dimerization, 2[TCNE].−⇌π–[TCNE]22−, equilibrium constants, Keq(T), [[TCNE]22−]/[[TCNE].−]2, enthalpy, ΔH, and entropy, ΔS, of dimerization for [Mepy]2[TCNE]2 (Mepy=N‐methylpyridinium, H3CNC5H5+) possessing D2h π–[TCNE]22− and [NMe4]2[TCNE]2 possessing C2 π–[TCNE]22− conformations in the solid state; however, both form D2h π–[TCNE]22− in MeTHF solution. Based on ΔH=−3.6±0.1 kcal mol−1 (−15.2 kJ mol−1), and ΔS=−11±1 eu (−47 J mol−1 K−1) and ΔH=−2.4±0.2 kcal mol−1 (−10.2 kJ mol−1), and ΔS=−8±1 eu (−32 J mol−1 K−1) in MeTHF for [NMe4]2[TCNE]2 and [Mepy]2[TCNE]2, respectively, the calculated Keq(298 K) are 1.6 and 1.3 m−1, respectively. The observed Keq (145 K) are 3 and 2 orders of magnitude greater for [NMe4]2[TCNE]2 and [Mepy]2[TCNE]2, respectively. The Keq(130 K) is 4470, 257, ≈0.8, and ≪0.1 m−1 for [NMe4]2[TCNE]2, [Mepy]2[TCNE]2, [NEt4]2[TCNE]2, and [N(nBu)4]2[TCNE]2, respectively, decreasing with increasing cation size. At standard conditions and below ambient temperature the equilibrium favors the dimer for the NMe4+ and Mepy+ cations. From the decreasing enthalpy, NMe4+>Mepy+, along with the decrease in dimer formation Keq(T) as NMe4+>Mepy+>NEt4+>N(nBu)4+, the dimer bond energy decreases with increasing cation size in MeTHF. This is attributed to a decrease in the [A]+⋅⋅⋅[TCNE]− attractive interactions with increasing cation size. Solid state UV/Vis spectroscopic determinations of [NMe4]2[TCNE]2 are reported and compared to D2h π–[TCNE]22− conformers. The feasibility and limitations of temperature‐dependent electron paramagnetic resonance (EPR) measurements for the determination of Keq(T) are also discussed.
Vertical‐Aligned Li2S–Graphene Encapsulated within a Carbon Shell as a Free‐Standing Cathode for Lithium–Sulfur Batteries
Authors: Wang Donghuang , Xia Xinhui , Wang Yadong , Xie Dong , Zhong Yu , Wu Jianbo , Wang Xiuli , Tu Jiangping
Published: June 2017

Construction of a novel matrix with both high conductivity and an excellent confinement effect for polysulfides is of great importance for developing high‐performance lithium–sulfur (Li‐S) batteries. In this work, we have developed a double‐modification strategy to integrate lithium sulfide (Li2S) into a conductive composite network consisting of vertical graphene (VG) arrays and an amorphous carbon shell, forming an integrated cathode (VG/Li2S‐C). Facile liquid‐solution/evaporation methods in combination with chemical vapor deposition were successfully adopted for preparation of the above cathode. Due to the enhanced electrical conductivity and noticeable blocking effect for the shuttle of polysulfides, the binder‐free flexible VG/Li2S‐C cathode exhibits high rate performance and reinforced cycles (656.2 mAh g−1 after 100 cycles). The pronounced electrochemical performance is ascribed to the unique architecture with a coherent conductive network of VG and the carbon shell, which not only provides a conductive network for fast reaction kinetics, but also forms a durable protective shield to suppress the shuttle of polysulfides. Our research further demonstrates the synergistic effectiveness by means of inner and outer carbon matrixes for electrochemical enhancement of Li‐S batteries.
[OsF6]x−: Molecular Models for Spin‐Orbit Entangled Phenomena
Authors: Pedersen Kasper S. , Woodruff Daniel N. , Singh Saurabh Kumar , Tressaud Alain , Durand Etienne , Atanasov Mihail , Perlepe Panagiota , Ollefs Katharina , Wilhelm Fabrice , Mathonière Corine , Neese Frank , Rogalev Andrei , Bendix Jesper , Clérac Rodolphe
Published: June 2017

Heavy 5d elements, like osmium, feature strong spin‐orbit interactions which are at the origin of exotic physical behaviors. Revealing the full potential of, for example, novel osmium oxide materials (“osmates”) is however contingent upon a detailed understanding of the local single‐ion properties. Herein, two molecular osmate analogues, [OsF6]2− and [OsF6]−, are reported as model systems for Os4+ and Os5+ centers found in oxides. Using X‐ray absorption spectroscopy (XAS) and X‐ray magnetic circular dichroism (XMCD) techniques, combined with state‐of‐the‐art ab initio calculations, their ground state was elucidated; mirroring the osmium electronic structure in osmates. The realization of such molecular model systems provides a unique chemical playground to engineer materials exhibiting spin‐orbit entangled phenomena.
The Hospital Anxiety and Depression Scale (HADS) and the 9‐item Patient Health Questionnaire (PHQ‐9) as screening instruments for depression in patients with cancer
Authors: Hartung Tim J. , Friedrich Michael , Johansen Christoffer , Wittchen Hans‐Ulrich , Faller Herman , Koch Uwe , Brähler Elmar , Härter Martin , Keller Monika , Schulz Holger , Wegscheider Karl , Weis Joachim , Mehnert Anja
Published: June 2017

BACKGROUND

Depression screening in patients with cancer is recommended by major clinical guidelines, although the evidence on individual screening tools is limited for this population. Here, the authors assess and compare the diagnostic accuracy of 2 established screening instruments: the depression modules of the 9‐item Patient Health Questionnaire (PHQ‐9) and the Hospital Anxiety and Depression Scale (HADS‐D), in a representative sample of patients with cancer.

METHODS

This multicenter study was conducted with a proportional, stratified, random sample of 2141 patients with cancer across all major tumor sites and treatment settings. The PHQ‐9 and HADS‐D were assessed and compared in terms of diagnostic accuracy and receiver operating characteristic (ROC) curves forDiagnostic and Statistical Manual of Mental Disorders, 4th editiondiagnosis of major depressive disorder using the Composite International Diagnostic Interview for Oncology as the criterion standard.

RESULTS

The diagnostic accuracy of the PHQ‐9 and HADS‐D was fair for diagnosing major depressive disorder, with areas under the ROC curves of 0.78 (95% confidence interval, 0.76‐0.79) and 0.75 (95% confidence interval, 0.74‐0.77), respectively. The 2 questionnaires did not differ significantly in their areas under the ROC curves (P= .15). The PHQ‐9 with a cutoff score ≥7 had the best screening performance, with a sensitivity of 83% (95% confidence interval, 78%‐89%) and a specificity of 61% (95% confidence interval, 59%‐63%). The American Society of Clinical Oncology guideline screening algorithm had a sensitivity of 44% (95% confidence interval, 36%‐51%) and a specificity of 84% (95% confidence interval, 83%‐85%).

CONCLUSIONS

In patients with cancer, the screening performance of both the PHQ‐9 and the HADS‐D was limited compared with a standardized diagnostic interview. Costs and benefits of routinely screening all patients with cancer should be weighed carefully.Cancer2017;123:4236–4243.©2017 American Cancer Society.
Socioeconomic factors affect the selection of proton radiation therapy for children
Authors: Shen Colette J. , Hu Chen , Ladra Matthew M. , Narang Amol K. , Pollack Craig E. , Terezakis Stephanie A.
Published: June 2017

BACKGROUND

Proton radiotherapy remains a limited resource despite its clear potential for reducing radiation doses to normal tissues and late effects in children in comparison with photon therapy. This study examined the impact of race and socioeconomic factors on the use of proton therapy in children with solid malignancies.

METHODS

This study evaluated 12,101 children (age ≤ 21 years) in the National Cancer Data Base who had been diagnosed with a solid malignancy between 2004 and 2013 and had received photon‐ or proton‐based radiotherapy. Logistic regression analysis was used to evaluate patient, tumor, and socioeconomic variables affecting treatment with proton radiotherapy versus photon radiotherapy.

RESULTS

Eight percent of the patients in the entire cohort received proton radiotherapy, and this proportion increased between 2004 (1.7%) and 2013 (17.5%). Proton therapy was more frequently used in younger patients (age ≤ 10 years; odds ratio [OR], 1.9; 95% confidence interval [CI], 1.6‐2.2) and in patients with bone/joint primaries and ependymoma, medulloblastoma, and rhabdomyosarcoma histologies (P < .05). Patients with metastatic disease were less likely to receive proton therapy (OR, 0.4; 95% CI, 0.3‐0.6). Patients with private/managed care were more likely than patients with Medicaid or no insurance to receive proton therapy (P < .0001). A higher median household income and educational attainment were also associated with increased proton use (P < .001). Patients treated with proton therapy versus photon therapy were more likely to travel more than 200 miles (13% vs 5%; P < .0001).

CONCLUSIONS

Socioeconomic factors affect the use of proton radiotherapy in children. Whether this disparity is related to differences in the referral patterns, the knowledge of treatment modalities, or the ability to travel for therapy needs to be further clarified. Improving access to proton therapy in underserved pediatric populations is essential. Cancer 2017;123:4048‐56. © 2017 American Cancer Society.
Catlas: An magnetic resonance imaging‐based three‐dimensional cortical atlas and tissue probability maps for the domestic cat (Felis catus)
Authors: Stolzberg Daniel , Wong Carmen , Butler Blake E. , Lomber Stephen G.
Published: June 2017

Brain atlases play an important role in effectively communicating results from neuroimaging studies in a standardized coordinate system. Furthermore, brain atlases extend analysis of functional magnetic resonance imaging (MRI) data by delineating regions of interest over which to evaluate the extent of functional activation as well as measures of inter‐regional connectivity. Here, we introduce a three‐dimensional atlas of the cat cerebral cortex based on established cytoarchitectonic and electrophysiological findings. In total, 71 cerebral areas were mapped onto the gray matter (GM) of an averaged T1‐weighted structural MRI acquired at 7 T from eight adult domestic cats. In addition, a nonlinear registration procedure was used to generate a common template brain as well as GM, white matter, and cerebral spinal fluid tissue probability maps to facilitate tissue segmentation as part of the standard preprocessing pipeline for MRI data analysis. The atlas and associated files can also be used for planning stereotaxic surgery and for didactic purposes.
Experimental Determination of the Molar Absorption Coefficient of n‐Hexane Adsorbed on High‐Silica Zeolites
Authors: Gatti Giorgio , Olivas Olivera Diana F. , Sacchetto Vittoria , Cossi Maurizio , Braschi Ilaria , Marchese Leonardo , Bisio Chiara
Published: June 2017

Determination of the molar absorption coefficients of the CH3 bending mode at
=1380 cm−1 (ϵ1380) of n‐hexane adsorbed from the gas phase on two different dealuminated zeolites is derived by a combination of IR spectroscopy and microgravimetric analysis. High‐silica zeolite Y (HSZ‐Y) and zeolite ZSM‐5 (with SiO2/Al2O3 ratios of 200 and 280, respectively) with different textural and surface features are selected to evaluate the effect of the pore structure and architecture on the value of ϵ1380 of the adsorbed n‐hexane. Experimental data indicate that the molecule experiences a different adsorption environment inside zeolites; thus resulting in a significant change of the dipole moment and very different ϵ1380 values: (0.278±0.018) cm μmol−1 for HSZ‐Y and (0.491±0.032) cm μmol−1 for ZSM‐5. Experimental data are also supported by computational modeling, which confirms the effect of different matrices on the IR absorption intensity. This study reveals that the use of probe molecules for quantitative measurements of surface sites has to be judiciously adopted, especially if adsorption occurs in the restricted spaces of microporous materials.
π⋅⋅⋅H+⋅⋅⋅π Hydrogen Bonds and Their Lithium and Gold Analogues: MP2 and CASPT2 Calculations
Authors: Grabowski Sławomir J. , Ruipérez Fernando
Published: June 2017

Molecular systems in which two simple π‐electron species, acetylene and ethylene, are linked by a cation located between them are analyzed in this study. In particular, the C2H2⋅⋅⋅M+⋅⋅⋅C2H2, C2H4⋅⋅⋅M+⋅⋅⋅C2H2, and C2H4⋅⋅⋅M+⋅⋅⋅C2H4complexes (M+=H+, Li+, Au+) are calculated with the use of MP2 and CASPT2 methods. The Quantum Theory of Atoms in Molecules (QTAIM), energy decomposition analysis (EDA), and Natural Bond Orbital (NBO) approaches are applied to deepen the understanding of the nature of M+⋅⋅⋅π interactions in these complexes. It is found that the interactions in gold and proton complexes are characterized by at least partial covalency, whereas interactions in lithium complexes are rather electrostatic in nature.
Shortest Double‐Walled Carbon Nanotubes Composed of Cycloparaphenylenes
Authors: Hashimoto Sigma , Iwamoto Takahiro , Kurachi Daisuke , Kayahara Eiichi , Yamago Shigeru
Published: June 2017

Invited for this month's cover is the group of Prof. Dr. Shigeru Yamago at the Kyoto University (Japan). The image shows the host–guest possibilities of cycloparaphenylenes (CPPs) of different sizes. Size selective interaction between [n]CPP and [n+5]CPP affords a host–guest complex, [n+5]CPP⊃[n]CPP, which is the shortest double‐walled armchair carbon nanotube. The size‐selective complex formation illustrates the importance of van der Waals interactions. A ternary complex, [15]CPP⊃[10]CPP⊃C60, also forms from [15]CPP, [10]CPP, and C60. Read the full text of the article at 10.1002/cplu.201700097.
Individualized Dosing Algorithms and Therapeutic Monitoring for Antiepileptic Drugs
Authors: van Dijkman Sven C. , Wicha Sebastian G. , Danhof Meindert , Della Pasqua Oscar E.
Published: June 2017

Pharmacokinetic (PK) models exist for most antiepileptic drugs (AEDs). Yet their use in clinical practice to assess interindividual differences and derive individualized doses has been limited. Here we show how model‐based dosing algorithms can be used to ensure attainment of target exposure and improve treatment response in patients. Using simulations, different treatment scenarios were explored for 11 commonly used AEDs. For each drug, five scenarios were considered: 1) all patients receive the same dose. 2) Individual clearance (CL), as predicted by population PK models, is used to personalize treatment. 3–5) Individual CL, obtained by therapeutic drug monitoring (TDM) according to different sampling schemes, is used to personalize treatment. Attainment of steady‐state target exposure was used as the performance criterion to rank each scenario. In contrast to current clinical guidelines, our results show that patient demographic and clinical characteristics should be used in conjunction with TDM to personalize the treatment of seizures.
Metal‐Free Oxidation of Glycerol over Nitrogen‐Containing Carbon Nanotubes
Authors: Gupta Neeraj , Khavryuchenko Oleksiy , Villa Alberto , Su Dangsheng
Published: June 2017

Nitrogen rich carbon nanotubes have been used as a metal free catalyst for the conversion of glycerol into dihydroxyacetone using tert‐butyl hydroperoxide as an oxidant. Pyridine nitrogen groups embedded in a carbon matrix are identified as active sites for the reaction. Computational studies have demonstrated that oxidation of pyridine groups to pyridine oxime followed by hydrogen abstraction from secondary alcohol is likely responsible for the oxidation process.
Chaotic cellular neural network‐based true random number generator
Authors: Karakaya Barış , Çelik Vedat , Gülten Arif
Published: June 2017

This paper presents implementation of a chaotic cellular neural network (CNN)‐based true random number generator on a field programmable gate array (FPGA) board. In this implementation, discrete time model of the chaotic CNN is used as the entropy source. Random number series are generated for three scenarios. Obtained number series are tested by using NIST 800.22 statistical test suite. Also, the scale index technique is carried out for these three scenarios to determine the degree of non‐periodicity for key stream. Copyright © 2017 John Wiley & Sons, Ltd.