bluuebunny/crossref_metadata_2025 huggingface dataset:
Advent of 2D Rhenium Disulfide (ReS2): Fundamentals to Applications
Authors: Rahman Mohammad , Davey Kenneth , Qiao Shi‐Zhang
Published: January 2017

Rhenium disulfide (ReS2) is a two‐dimensional (2D) group VII transition metal dichalcogenide (TMD). It is attributed with structural and vibrational anisotropy, layer‐independent electrical and optical properties, and metal‐free magnetism properties. These properties are unusual compared with more widely used group VI‐TMDs, e.g., MoS2, MoSe2, WS2 and WSe2. Consequently, it has attracted significant interest in recent years and is now being used for a variety of applications including solid state electronics, catalysis, and, energy harvesting and energy storage. It is anticipated that ReS2 has the potential to be equally used in parallel with isotropic TMDs from group VI for all known applications and beyond. Therefore, a review on ReS2 is very timely. In this first review on ReS2, we critically analyze the available synthesis procedures and their pros/cons, atomic structure and lattice symmetry, crystal structure, and growth mechanisms with an insight into the orientation and architecture of domain and grain boundaries, decoupling of structural and vibrational properties, anisotropic electrical, optical, and magnetic properties impacted by crystal imperfections, doping and adatoms adsorptions, and contemporary applications in different areas.
Instructing Human Macrophage Polarization by Stiffness and Glycosaminoglycan Functionalization in 3D Collagen Networks
Authors: Friedemann Markus , Kalbitzer Liv , Franz Sandra , Moeller Stephanie , Schnabelrauch Matthias , Simon Jan‐Christoph , Pompe Tilo , Franke Katja
Published: January 2017

Dynamic alterations of composition and mechanics of the extracellular matrix are suggested to modulate cellular behavior including plasticity of macrophages (MPhs) during wound healing. In this study, engineered 3D fibrillar matrices based on naturally occurring biopolymers (collagen I, glycosaminoglycans (GAGs)) are used to mimic matrix stiffening as well as modification by sulfated and nonsulfated GAGs at different stages of wound healing. Human MPhs are found to sensitively respond to these microenvironmental cues in terms of polarization toward proinflammatory or wound healing phenotypes over 6 days in vitro. MPhs exhibit a wound healing phenotype in stiffer matrices as determined by protein and gene expression of relevant cytokines (IL10, IL12, and TNFα). Presence of sulfated and nonsulfated GAGs inhibits this polarization effect. Furthermore, control experiments on 2D matrices stress the relevance of using stiffness‐controlled 3D matrices, as MPhs show a reciprocal polarization behavior depending on GAG presence. Hence, the results indicate a strong influence of dimensionality, stiffness, and GAG presence of the biomaterial scaffold on MPh polarization and emphasize the need for matrices closely mimicking the 3D in vivo context with a variable stiffness and GAG composition in in vitro studies.
Multimode Metallic Double‐Strip Waveguides for Polarization Manipulation
Authors: Gan Fengyuan , Sun Chengwei , Wang Yujia , Li Hongyun , Gong Qihuang , Chen Jianjun
Published: January 2017

The plasmonic waveguide is a key element in the nanophotonic devices and highly integrated photonic circuits. The single‐mode waveguide greatly limits the degrees of freedom in the filed manipulating and information encoding. Here, a multimode metallic double‐strip waveguide, comprising two metallic strips placed on the metal substrate, is proposed to realize field manipulating and polarization splitting. This waveguide design is quite different from that of the previous waveguides. As a result, both of the symmetric and the antisymmetric surface‐plasmon‐polariton (SPP) modes supported by the proposed waveguide have long propagation lengths (ten times greater than the plasmon wavelengths). Moreover, the field distributions of the two SPP modes are located in different areas in the metallic double‐strip waveguide. Hence, these two SPP modes can be easily manipulated independently. The metallic double‐strip waveguide is fabricated on the metal film and is then measured. As an example, the polarization manipulation is demonstrated in the experiment with a structure size as small as 0.7 × 4.5 µm2. The multimode metallic double‐strip waveguide with long propagation lengths and different field distributions provides more degrees of freedom to manipulate fields and encode information, and thus it has important applications in multifunctional nanophotonic devices and integrated photonic circuits.
Plasmon‐Induced Enhancement of Infrared Detection Using a Carbon Nanotube Diode
Authors: Huang Huixin , Zhang Dehui , Wei Nan , Wang Sheng , Peng Lian‐Mao
Published: January 2017

It is demonstrated that a plasmonic contact electrode can significantly enhance the performance of carbon nanotube (CNT) infrared (IR) detectors based on a barrier‐free bipolar diode. The use of an axe‐like plasmonic electrode suggests a considerably stronger field near the electrode with efficient collection of carriers, simultaneously enabling an enhancement from 1400 to 2100 nm. Particularly, it shows an explicit photocurrent enhancement where the polarization of incident light is perpendicular to a CNT. The best photocurrent enhancement of a plasmonic detector can be nearly 200 times larger than that without a plasmonic structure. Further investigation demonstrates that the enhancement is due to an enhancement effect caused by the manipulation of the electric field distribution near the axe‐like contact electrode and the contribution of the plasmonic concentration. The enhancement shows a typical dependence on the position of CNTs corresponding to the axe‐like structure, and an enhancement larger than 600 times can be achieved by further tuning the gate voltage. Using the plasmonic contact electrode, the disadvantage of a weak CNT response to perpendicular polarized illumination can be overcome. Meanwhile, the plasmonic electrode significantly improves the utilization of incident light in the IR detection application.
Palladium(0)‐catalyzed Domino C−N Coupling/Hydroamination/C−H Arylation: Efficient Synthesis of Benzothieno[2′,3′:4,5]pyrrolo[1,2‐f]phenanthridines
Authors: Salman Ghazwan Ali , Pham Ngo Nghia , Ngo Thang Ngoc , Ehlers Peter , Villinger Alexander , Langer Peter
Published: January 2017

Two new and efficient routes to benzothieno[2′,3′:4,5]pyrrolo[1,2‐f]phenanthridines have been developed. Alkynylated benzothiophenes reacted with various anilines to the target compounds in a domino reaction consisting of a C−N coupling‐, hydroamination‐ followed by a final, ring‐closing C−H arylation step. Products were isolated in moderate to good yields.

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Hierarchical Structures Based on Two‐Dimensional Nanomaterials for Rechargeable Lithium Batteries
Authors: Cong Lina , Xie Haiming , Li Jinghong
Published: January 2017

Two‐dimensional (2D) nanomaterials (i.e., graphene and its derivatives, transition metal oxides and transition metal dichalcogenides) are receiving a lot attention in energy storage application because of their unprecedented properties and great diversities. However, their re‐stacking or aggregation during the electrode fabrication process has greatly hindered their further developments and applications in rechargeable lithium batteries. Recently, rationally designed hierarchical structures based on 2D nanomaterials have emerged as promising candidates in rechargeable lithium battery applications. Numerous synthetic strategies have been developed to obtain hierarchical structures and high‐performance energy storage devices based on these hierarchical structure have been realized. This review summarizes the synthesis and characteristics of three styles of hierarchical architecture, namely three‐dimensional (3D) porous network nanostructures, hollow nanostructures and self‐supported nanoarrays, presents the representative applications of hierarchical structured nanomaterials as functional materials for lithium ion batteries, lithium‐sulfur batteries and lithium‐oxygen batteries, meanwhile sheds light particularly on the relationship between structure engineering and improved electrochemical performance; and provides the existing challenges and the perspectives for this fast emerging field.
The Effects of Contract Mechanism Design and Risk Preferences on Biomass Supply for Ethanol Production
Authors: Wamisho Hossiso Kassu , De Laporte Aaron , Ripplinger David
Published: January 2017

This study used a stated choice experimental survey to evaluate the effects of contract design mechanisms and farmers’ risk preferences in supplying biomass for ethanol production in a vertically coordinated biomass supply chain in Northern Plain of the United States. A rank‐ordered logit model was used to assess the effects of price‐ and quantity‐based contract mechanisms, risk preferences, and farm characteristics on ranking of contract preferences. Our empirical results show that, under price‐based contract, farmers are likely to prefer contract that set fixed price when a contract was offered over short term, however, over the long term, farmers prefer a contract item that set formula with a floor price. Under quantity‐based design mechanism, our model results illustrate that contract items that limit biomass quantity delivery requirement become less preferable even if farmers are allowed to negotiate on delivery price. In addition, farmer's risk perception factors toward engaging in marketing organization and vertically coordinated supply chains play a significant role in ranking contract preferences. [EconLit citations: D82; Q13; Q42]
Thrombotic thrombocytopenic purpura misdiagnosed as autoimmune cytopenia: Causes of diagnostic errors and consequence on outcome. Experience of the French thrombotic microangiopathies reference centre
Authors: Grall Maximilien , Azoulay Elie , Galicier Lionel , Provôt François , Wynckel Alain , Poullin Pascale , Grange Steven , Halimi Jean‐Michel , Lautrette Alexandre , Delmas Yahsou , Presne Claire , Hamidou Mohamed , Girault Stéphane , Pène Frédéric , Perez Pierre , Kanouni Tarik , Seguin Amélie , Mousson Christiane , Chauveau Dominique , Ojeda‐Uribe Mario , Barbay Virginie , Veyradier Agnès , Coppo Paul , Benhamou Ygal
Published: January 2017

Thrombotic thrombocytopenic purpura (TTP) has a devastating prognosis without adapted management. Sources of misdiagnosis need to be identified to avoid delayed treatment. We studied 84 patients with a final diagnosis of severe (<10%) acquired ADAMTS13 deficiency‐associated TTP from our National database that included 423 patients, who had an initial misdiagnosis (20% of all TTP). Main diagnostic errors were attributed to autoimmune thrombocytopenia, associated (51%) or not (37%) with autoimmune hemolytic anemia. At admission, misdiagnosed patients were more frequently females (P = .034) with a history of autoimmune disorder (P = .017) and had organ involvement in 67% of cases; they had more frequently antinuclear antibodies (P = .035), a low/undetectable schistocyte count (P = .001), a less profound anemia (P = .008), and a positive direct antiglobulin test (DAT) (P = .008). In multivariate analysis, female gender (P = .022), hemoglobin level (P = .028), a positive DAT (P = .004), and a low schistocytes count on diagnosis (P < .001) were retained as risk factors of misdiagnosis. Platelet count recovery was significantly longer in the misdiagnosed group (P = .041) without consequence on mortality, exacerbation and relapse. However, patients in the misdiagnosed group had a less severe disease than those in the accurately diagnosed group, as evidenced by less organ involvement at TTP diagnosis (P = .006). TTP is frequently misdiagnosed with autoimmune cytopenias. A low schistocyte count and a positive DAT should not systematically rule out TTP, especially when associated with organ failure.
Genetics and genotype–phenotype correlations in early onset epileptic encephalopathy with burst suppression
Authors: Olson Heather E. , Kelly McKenna , LaCoursiere Christopher M. , Pinsky Rebecca , Tambunan Dimira , Shain Catherine , Ramgopal Sriram , Takeoka Masanori , Libenson Mark H. , Julich Kristina , Loddenkemper Tobias , Marsh Eric D. , Segal Devorah , Koh Susan , Salman Michael S. , Paciorkowski Alex R. , Yang Edward , Bergin Ann M. , Sheidley Beth Rosen , Poduri Annapurna
Published: January 2017

Objective

We sought to identify genetic causes of early onset epileptic encephalopathies with burst suppression (Ohtahara syndrome and early myoclonic encephalopathy) and evaluate genotype–phenotype correlations.

Methods

We enrolled 33 patients with a referral diagnosis of Ohtahara syndrome or early myoclonic encephalopathy without malformations of cortical development. We performed detailed phenotypic assessment including seizure presentation, electroencephalography, and magnetic resonance imaging. We confirmed burst suppression in 28 of 33 patients. Research‐based exome sequencing was performed for patients without a previously identified molecular diagnosis from clinical evaluation or a research‐based epilepsy gene panel.

Results

In 17 of 28 (61%) patients with confirmed early burst suppression, we identified variants predicted to be pathogenic inKCNQ2(n = 10),STXBP1(n = 2),SCN2A(n = 2),PNPO(n = 1),PIGA(n = 1), andSEPSECS(n = 1). In 3 of 5 (60%) patients without confirmed early burst suppression, we identified variants predicted to be pathogenic inSTXBP1(n = 2) andSCN2A(n = 1). The patient with the homozygousPNPOvariant had a low cerebrospinal fluid pyridoxal‐5‐phosphate level. Otherwise, no early laboratory or clinical features distinguished the cases associated with pathogenic variants in specific genes from each other or from those with no prior genetic cause identified.

Interpretation

We characterize the genetic landscape of epileptic encephalopathy with burst suppression, without brain malformations, and demonstrate feasibility of genetic diagnosis with clinically available testing in >60% of our cohort, withKCNQ2implicated in one‐third. This electroclinical syndrome is associated with pathogenic variation inSEPSECS. Ann Neurol 2017;81:419–429
Ten‐Minute Protein Purification and Surface Tethering for Continuous‐Flow Biocatalysis
Authors: Britton Joshua , Dyer Rebekah P. , Majumdar Sudipta , Raston Colin L. , Weiss Gregory A.
Published: January 2017

Nature applies enzymatic assembly lines to synthesize bioactive compounds. Inspired by such capabilities, we have developed a facile method for spatially segregating attached enzymes in a continuous‐flow, vortex fluidic device (VFD). Fused Hisn‐tags at the protein termini allow rapid bioconjugation and consequent purification through complexation with immobilized metal affinity chromatography (IMAC) resin. Six proteins were purified from complex cell lysates to average homogeneities of 76 %. The most challenging to purify, tobacco epi‐aristolochene synthase, was purified in only ten minutes from cell lysate to near homogeneity (>90 %). Furthermore, this “reaction‐ready” system demonstrated excellent stability during five days of continuous‐flow processing. Towards multi‐step transformations in continuous flow, proteins were arrayed as ordered zones on the reactor surface allowing segregation of catalysts. Ordering enzymes into zones opens up new opportunities for continuous‐flow biosynthesis.
Effect of solvent coordination on the structure of β‐diketone‐based vanadyl complexes and assessment of in vitro antidiabetic activity and cytotoxicity
Authors: Chinthala Chinna Pullaih , Angappan Sheela
Published: January 2017

The physicochemical properties, thereby the biological efficacy, of metal complexes are affected based on their structure and geometry that vary in the presence of coordinating and non‐coordinating solvents. To investigate this, in the present work, we synthesized three hitherto unreported β‐diketone‐based oxovanadium(IV) complexes, namely [VO(tfdmh)2] (tfdmh =1,1,1‐trifluro‐5,5‐dimethyl‐2,4‐hexanedione), [VO(dmh)2] (dmh = 2,2‐dimethyl‐3,5‐hexanedione) and [VO(dbm)2] (dbm = 1,3‐diphenylpropane‐1,3‐dione), and characterized them using electron paramagnetic resonance, UV–visible, Fourier transform infrared and electrospray ionization mass spectroscopies and single‐crystal X‐ray diffraction. The structural changes in the presence of dichloromethane, dimethylsulfoxide and dimethylformamide were analysed using spectroscopic techniques. Further, in vitro glucose uptake efficacy and cytotoxicity were assessed using C2C12 (rat skeletal muscle) and HeLa (human cervical cancer) cell lines, respectively.
Palladium nanoparticles immobilized on amphiphilic and hyperbranched polymer‐functionalized magnetic nanoparticles: An efficient semi‐heterogeneous catalyst for Heck reaction
Authors: Tabatabaei Rezaei Seyed Jamal , Shamseddin Azin , Ramazani Ali , Mashhadi Malekzadeh Asemeh , Azimzadeh Asiabi Pegah
Published: January 2017

To address the obstacles facing the use of palladium‐based homogeneous and heterogeneous catalysts in C─C cross‐coupling reactions, a novel semi‐heterogeneous support was developed based on hyperbranched poly(ethylene glycol)‐block‐poly(citric acid)‐functionalized Fe3O4 magnetic nanoparticles (Fe3O4@PCA‐b‐PEG). Because of the surface modification of the Fe3O4 nanoparticles with amphiphilic and hyperbranched polymers (PCA‐b‐PEG), these hybrid materials are not only soluble in a wide range of solvents (e.g. water, ethanol and dimethylformamide) but also are able to trap Pd2+ ions via complex formation of free carboxyl groups of the PCA dendrimer with metal ions. The reduction of trapped palladium ions in the dendritic shell of Fe3O4@PCA‐b‐PEG leads to immobilized palladium nanoparticles. The morphology and structural features of the catalyst were characterized using various microscopic and spectroscopic techniques. The catalyst was effectively used in the palladium‐catalysed Mizoroki–Heck coupling reaction in water as a green solvent. In addition, the catalyst can be easily recovered from the reaction mixture by applying an external magnetic field and reused for more than ten consecutive cycles without much loss in activity, exhibiting an example of a sustainable and green methodology.
Iron oxide nanoparticles coated with green tea extract as a novel magnetite reductant and stabilizer sorbent for silver ions: Synthetic application of Fe3O4@green tea/Ag nanoparticles as magnetically separable and reusable nanocatalyst for reduction of 4‐nitrophenol
Authors: Veisi Hojat , Ghorbani Fatemeh
Published: January 2017

Green tea extract having many phenolic hydroxyl and carbonyl functional groups in its molecular framework can be used in the modification of Fe3O4 nanoparticles. Moreover, the feasibility of complexation of polyphenols with silver ions in aqueous solution can improve the surface properties and capacity of the Fe3O4@green tea extract nanoparticles (Fe3O4@GTE NPs) for sorption and reduction of silver ions. Therefore, the novel Fe3O4@GTE NPs nano‐sorbent has potential ability as both reducing and stabilizing agent for immobilization of silver nanoparticles to make a novel magnetic silver nanocatalyst (Fe3O4@GTE/Ag NPs). Inductively coupled plasma analysis, transmission and scanning electron microscopies, energy‐dispersive X‐ray and Fourier transform infrared spectroscopies, and vibrating sample magnetometry were used to characterize the catalyst. Fe3O4@GTE/Ag NPs shows high catalytic activity as a recyclable nanocatalyst for the reduction of 4‐nitrophenol at room temperature.
Heads you win, tails you lose: Life‐history traits predict invasion and extinction risk of the world's freshwater fishes
Authors: Liu Chunlong , Comte Lise , Olden Julian D.
Published: January 2017

Freshwater fishes have the distinction of being both a highly imperilled taxonomic group as well as one that has produced many invasive species with widespread ecological impacts. Faced with the difficult task of identifying those species with the greatest need for management action, ecologists have turned to using predictive suites of ecological and life‐history traits to provide reasonable estimates of fish invasion and extinction risk. Whether traits associated with invasiveness are the inverse of those associated with imperillment, known as the ‘two‐sides‐of‐the‐same‐coin’ hypothesis, remains unclear.

A global trait analysis (including maximum total body size, longevity, size at maturation, age at maturation, fecundity and egg size) for 6293 freshwater fishes was conducted to examine the trait correlates of species proneness to invasion or extinction. A meta‐analytical procedure was deployed using univariate and multivariate trait analyses that accounted for the effects of shared phylogeny.

Mean trait differences (measured as Hedges' d effect size) were found between invasive and threatened species when compared with native species, thus supporting the two‐sides‐of‐the‐same‐coin hypothesis for freshwater fish. Invasive species were characterized by larger body size, greater longevity, delayed maturation and higher fecundity than threatened species. Furthermore, invasive species were found to display greater trait variability compared with threatened species, suggesting that different traits may be selected at different stages of the invasion process (from pathway entrainment to establishment) whereas more specific trait combinations may predispose species to higher extinction risk.

The present study demonstrated a strong trait basis to global‐scale invasion risk and extinction vulnerability for freshwater fishes. Given that both time and resources are too limited for detailed species‐by‐species assessments, the results suggest that trait correlates provide a reasonable estimate of invasion and extinction risk that can inform more targeted and proactive conservation strategies.
Design and Synthesis of Novel 4‐Phenoxyquinolines Bearing 3‐Hydrosulfonylacrylamido or 1H‐Imidazole‐4‐carboxamido Scaffolds as c‐Met Kinase Inhibitors
Authors: Wang Jiao , Xie Lijun , Wang Yu , Wang Xiaoqiang , Xi Shuancheng , Zeng Tianfang , Gong Ping , Zhai Xin
Published: January 2017

A series of novel 6,7‐disubstituted‐4‐phenoxyquinoline derivatives bearing (E)‐3‐hydrosulfonylacrylamido or 1H‐imidazole‐4‐carboxamido moieties were designed, synthesized and evaluated for their cytotoxicity against A549, MKN‐45, and HT‐29 cancer cell lines in vitro. All the target compounds showed moderate to significant cytotoxic activity against the tested cells with IC50 values ranging from 0.13 to 2.65 µM. Five of them were further examined for their inhibitory activity against c‐Met kinase, which identified compound 30 as a promising agent (c‐Met IC50 = 1.52 nM) with IC50 values of 0.24, 0.45, and 0.13 µM against HT‐29, MKN‐45, and A549 cells, respectively.
Using collaborative two‐stage examinations to address test anxiety in a large enrollment gateway course
Authors: Fournier Kimberly A. , Couret Jannelle , Ramsay Jason B. , Caulkins Joshua L.
Published: January 2017

Large enrollment foundational courses are perceived as “high stakes” because of their potential to act as barriers for progression to the next course or admittance to a program. The nature of gateway courses makes them ideal settings to explore the relationship between anxiety, pedagogical interventions, and student performance. Here, two‐stage collaborative examinations were implemented to improve test‐taking skills and address widespread test anxiety in an introductory human anatomy course. Test anxiety data were collected (using the Motivated Strategies for Learning Questionnaire) before the first examination and last examination. Most students experienced decreased test anxiety over the course of the semester; however, some students may have experienced performance limiting conditions due to test anxiety at the end of the semester based on academic ability in the course (in “C” students when compared to “A” students: P < 0.00006 and “B” students: P < 0.05), overall academic ability (in academically weaker students: P < 0.025), and demographic factors (in women: P < 0.025). The strongest performances on examinations were primarily observed in already academically strong students (mean individual performance: P < 0.000, mean group performance: P < 0.000). Furthermore, changes in test anxiety were not significantly associated with the group portion of the examinations. Patterns of changes in test anxiety over the course of the semester underscore a complex interaction between test anxiety, student background, and student performance. Results suggest that pathways for test anxiety in “high stakes” courses may be separate from the mechanisms responsible for the benefits of collaborative testing. Anat Sci Educ 10: 409–422. © 2017 American Association of Anatomists.
Anatomy education environment measurement inventory: A valid tool to measure the anatomy learning environment
Authors: Hadie Siti Nurma Hanim , Hassan Asma' , Ismail Zul Izhar Mohd , Asari Mohd Asnizam , Khan Aaijaz Ahmed , Kasim Fazlina , Yusof Nurul Aiman Mohd , Manan@Sulong Husnaida Abdul , Tg Muda Tg Fatimah Murniwati , Arifin Wan Nor , Yusoff Muhamad Saiful Bahri
Published: January 2017

Students' perceptions of the education environment influence their learning. Ever since the major medical curriculum reform, anatomy education has undergone several changes in terms of its curriculum, teaching modalities, learning resources, and assessment methods. By measuring students' perceptions concerning anatomy education environment, valuable information can be obtained to facilitate improvements in teaching and learning. Hence, it is important to use a valid inventory that specifically measures attributes of the anatomy education environment. In this study, a new 11‐factor, 132‐items Anatomy Education Environment Measurement Inventory (AEEMI) was developed using Delphi technique and was validated in a Malaysian public medical school. The inventory was found to have satisfactory content evidence (scale‐level content validity index [total] = 0.646); good response process evidence (scale‐level face validity index [total] = 0.867); and acceptable to high internal consistency, with the Raykov composite reliability estimates of the six factors are in the range of 0.604–0.876. The best fit model of the AEEMI is achieved with six domains and 25 items (X2 = 415.67, P < 0.001, ChiSq/df = 1.63, RMSEA = 0.045, GFI = 0.905, CFI = 0.937, NFI = 0.854, TLI = 0.926). Hence, AEEMI was proven to have good psychometric properties, and thus could be used to measure the anatomy education environment in Malaysia. A concerted collaboration should be initiated toward developing a valid universal tool that, using the methods outlined in this study, measures the anatomy education environment across different institutions and countries. Anat Sci Educ 10: 423–432. © 2017 American Association of Anatomists.
Ultralong Hydroxyapatite Nanowire/Collagen Biopaper with High Flexibility, Improved Mechanical Properties and Excellent Cellular Attachment
Authors: Sun Tuan‐Wei , Zhu Ying‐Jie , Chen Feng , Zhang Yong‐Gang
Published: January 2017

Highly flexible hydroxyapatite/collagen (HAP/Col) composite membranes are regarded to be significant for guided bone regeneration application owing to their similar chemical composition to that of natural bone, excellent bioactivity and good osteoconductivity. However, the mechanical strength of the HAP/Col composite membranes is usually weak, which leads to difficult surgical operations and low mechanical stability during the bone healing process. Herein, highly flexible ultralong hydroxyapatite nanowires/collagen (UHANWs/Col) composite biopaper sheets with weight fractions of UHANWs ranging from 0 to 100 % are facilely synthesized. The UHANWs are able to weave with each other to construct a three‐dimensional fabric structure in the collagen matrix, providing a strong interaction between UHANWs and an intermolecular force between UHANWs and the collagen matrix. The as‐prepared UHANWs/Col composite biopaper exhibits improved mechanical properties and high flexibility. More importantly, the as‐prepared highly flexible 70 wt % UHANWs/Col composite biopaper exhibits an excellent cytocompatibility and outstanding cellular attachment performance as compared with the pure collagen and 70 wt % HAP nanorods/Col membranes. In consideration of its superior mechanical properties and outstanding cellular attachment performance, the as‐prepared UHANWs/Col composite biopaper is promising for applications in various biomedical fields such as guided bone regeneration.
Microbiome engineering: Current applications and its future
Authors: Foo Jee Loon , Ling Hua , Lee Yung Seng , Chang Matthew Wook
Published: January 2017

Microbiomes exist in all ecosystems and are composed of diverse microbial communities. Perturbation to microbiomes brings about undesirable phenotypes in the hosts, resulting in diseases and disorders, and disturbs the balance of the associated ecosystems. Engineering of microbiomes can be used to modify structures of the microbiota and restore ecological balance. Consequently, microbiome engineering has been employed for improving human health and agricultural productivity. The importance and current applications of microbiome engineering, particularly in humans, animals, plants and soil is reviewed. Furthermore, we explore the challenges in engineering microbiome and the future of this field, thus providing perspectives and outlook of microbiome engineering.
A New Depigmenting‐Antifungal Methylated Grindelane from Grindelia chiloensis
Authors: de los A. Mesurado María , Arias Cassará María L. , Misico Rosana , Bardón Alicia , Ybarra María I. , Cartagena Elena
Published: January 2017

The new methylated grindelane diterpenoid, 7β‐hydroxy‐8(17)‐dehydrogrindelic acid (1b), together with the known 7α‐hydroxy‐8(17)‐dehydrogrindelic acid (2a), 6‐oxogrindelic acid (3a), 4β‐hydroxy‐6‐oxo‐19‐norgrindelic (4a), 19‐hydroxygrindelic acid (5a), 18‐hydroxygrindelic acid (6a), 4α‐carboxygrindelic acid (7a), 17‐hydroxygrindelic acid (8a), 6α‐hydroxygrindelic acid (9a), 8,17‐bisnor‐8‐oxagrindelic acid (10a), 7α,8α‐epoxygrindelic acid (11a), and strictanonic acid (12a) as methyl esters were obtained from an Argentine collection of Grindelia chiloensis (Cornel.) Cabrera. Their structures and relative configurations were established on the basis of spectroscopic analysis. CHCl3 extract from the aerial parts and their pure compounds were evaluated for their antifungal and depigmenting effects. Methyl ester derivative of 10a (10b) exhibited a remarkable mycelial growth inhibition against Botritis cinerea with an IC50 of 13.5 μg ml−1. While the new grindelane 1b exerted a clear color reduction of the yellow‐orange pigment developed by Fusarium oxysporum against UV‐induced damage.
Neural‐Symbolic Machine Learning for Retrosynthesis and Reaction Prediction
Authors: Segler Marwin H. S. , Waller Mark P.
Published: January 2017

Reaction prediction and retrosynthesis are the cornerstones of organic chemistry. Rule‐based expert systems have been the most widespread approach to computationally solve these two related challenges to date. However, reaction rules often fail because they ignore the molecular context, which leads to reactivity conflicts. Herein, we report that deep neural networks can learn to resolve reactivity conflicts and to prioritize the most suitable transformation rules. We show that by training our model on 3.5 million reactions taken from the collective published knowledge of the entire discipline of chemistry, our model exhibits a top10‐accuracy of 95 % in retrosynthesis and 97 % for reaction prediction on a validation set of almost 1 million reactions.
A Novel Green TiO2 Photocatalyst with a Surface Charge‐Transfer Complex of Ti and Hydrazine Groups
Authors: Tian Lihong , Xu Jilian , Alnafisah Abrar , Wang Ran , Tan Xinyu , Oyler Nathan A. , Liu Lei , Chen Xiaobo
Published: January 2017

The optical property of TiO2 plays an important role in its various and promising photocatalytic applications. Previous efforts in improving its optical properties include doping with various metal and/or non‐metal elements, coupling with other colorful semiconductors or molecules, and hydrogenating to crystalline/disordered core/shell nanostructures. Here, we report a beautiful green TiO2 achieved by forming the charge‐transfer complex of colorless hydrazine groups and surface Ti4+, which extends the optical absorption into the near infrared region (≈1100 nm, 1.05 eV). It shows an enhanced photocatalytic performance in hydrogen generation under simulated sunlight, and degradation of organic pollution under visible light due to an impurity state (about 0.28 eV) resulting in fast electron–hole separation and injection of electrons from the ligand to the conduction band of TiO2. This study demonstrates an alternative approach to tune the optical, impurity state and photocatalytic properties of TiO2 nanoparticles and we believe this will spur a wide interest in related materials and applications.
Dynamic Magnetic and Optical Insight into a High Performance Pentagonal Bipyramidal DyIII Single‐Ion Magnet
Authors: Chen Yan‐Cong , Liu Jun‐Liang , Lan Yanhua , Zhong Zhi‐Qiang , Mansikkamäki Akseli , Ungur Liviu , Li Quan‐Wen , Jia Jian‐Hua , Chibotaru Liviu F. , Han Jun‐Bo , Wernsdorfer Wolfgang , Chen Xiao‐Ming , Tong Ming‐Liang
Published: January 2017

The pentagonal bipyramidal single‐ion magnets (SIMs) are among the most attractive prototypes of high‐performance single‐molecule magnets (SMMs). Here, a fluorescence‐active phosphine oxide ligand CyPh2PO (=cyclohexyl(diphenyl)phosphine oxide) was introduced into [Dy(CyPh2PO)2(H2O)5]Br3⋅2 (CyPh2PO)⋅EtOH⋅3 H2O, and combined dynamic magnetic measurement, optical characterization, ab initio calculation, and magneto‐optical correlation of this high‐performance pseudo‐D5h DyIII SIM with large Ueff (508(2) K) and high magnetic hysteresis temperature (19 K) were performed. This work provides a deeper insight into the rational design of promising molecular magnets.
Acid‐Sensitive BODIPY Dyes: Synthesis through Pd‐Catalyzed Direct C(sp3)−H Arylation and Photophysics
Authors: Chong Hui , Fron Eduard , Liu Zhen , Boodts Stijn , Thomas Joice , Harvey Jeremy N. , Hofkens Johan , Dehaen Wim , Van der Auweraer Mark , Smet Mario
Published: January 2017

A novel palladium‐catalyzed direct C(sp3)−H arylation of the methyl group at the 8‐position of BODIPY by bromoarenes was established. A deprotonative cross‐coupling process was supposed to be involved in the reaction. This approach allowed us to attach electron‐donating/withdrawing, halogen substituted aryls and a heteroaryl with a yield running from 55 to 99 %. Novel pH sensors, which in the absence of acid showed the occurrence of photoinduced electron transfer, were synthesized by attaching dimethylaniline to the methyl at the C8‐position of BODIPY. The reference compounds with dimethylaniline directly attached to the C8‐position were also synthesized and besides photoinduced electron transfer also showed a charge‐transfer emission. Their photophysical properties were investigated by steady‐state fluorescence, time‐correlated single‐photon counting and femtosecond fluorescence up‐conversion. Time‐dependent density functional (TD‐DFT) electronic‐structure calculations on the properties of the excited states corresponding to local excitation of the BODIPY core and to charge transfer were conducted. Upon addition of trifluoroacetic acid in toluene and ethanol, the partial fluorescence intensity recovery was at least an order of magnitude more efficient with the newly synthesized sensors compared to the traditional reference sensors. The improved sensitivity of these novel BODIPY‐based pH sensors was attributed to less efficient proton‐coupled electron transfer of the protonated species.
Is Hexachloro‐cyclo‐triphosphazene Aromatic? Evidence from Experimental Charge Density Analysis
Authors: Jancik Vojtech , Cortés‐Guzmán Fernando , Herbst‐Irmer Regine , Matínez‐Otero Diego
Published: January 2017

Experimental charge density studies of hexachloro‐cyclo‐triphosphazene (1) and the boat conformation of octachloro‐cyclo‐tetraphosphazene (2 a) were performed to unambiguously describe the origin of the electron delocalization in the P3N3ring in1. The obtained results were compared to DFT studies in the solid state and the gas phase. Electron density analysis revealed a highly polarized nature of the P−N bonds and a modular structure of the P3N3and P4N4rings, which can be separated into independent Cl2PN units with a perfect transferability between the compounds. Further analysis of the source function experimentally proves the presence of negative hyperconjugation involving both out‐of‐plane and in‐plane nitrogen electrons as well as electrons of the chlorine atoms. Finally, these results discard the presence of pseudoaromatic delocalization in the nearly planar P3N3ring.
One‐pot Syntheses of Spinel AB2O4 (A = Ni or Co, B = Mn or Fe) Microspheres with Different Hollow Interiors for Supercapacitors Application
Authors: Liu Ge , Shao Jie , Gao Youjun , Chen Zheng , Qu Qunting
Published: January 2017

Spinel NiMn2O4, CoMn2O4, NiFe2O4 and CoFe2O4 hollow microspheres are prepared through an easy and general approach. The preparation procedures include the one‐pot hydrothermal treatment of mixed metal salts and glucose, and subsequent calcination. The different penetration ability of Mn2+ and Fe3+ precursor ions into the interior of glucose‐derived carbon microspheres results in single‐shelled manganites and triple‐shelled ferrites, respectively. Investigations on the electrochemical behaviors of the as‐prepared four bimetal oxides show that they possess good supercapacitive properties in aqueous electrolytes.
BiOI Nanosheets Grown by Chemical Vapor Deposition and Its Conversion to Highly Efficient BiVO4 Photoanode
Authors: Qian Ling , Wang Chongwu , Chen Aiping , Yang Huagui
Published: January 2017

Bismuth vanadate (BiVO4) has been identified as one of the excellent visible‐light‐responsive photoanode for use in the photoelectrochemical water splitting. Recently intense research efforts have been devoted to the development of highly efficient BiVO4 photoanode. Herein, we reported a low‐cost and scalable method for preparing nanostructured BiVO4 film. A much enhanced photocurrent (1.5 mA•cm−2) was obtained for such film, which was 6.5 times higher than that of planar film at 1.23 V [vs. RHE (Reversible Hydrogen Electrode)]. The method provides an eco‐friendly, reproducible and facile way to scale up on different substrates with attractive potential.
Advances of Aluminum Based Energy Storage Systems
Authors: Fu Lijun , Li Na , Liu Yu , Wang Weigang , Zhu Yusong , Wu Yuping
Published: January 2017

Rechargeable aluminum based batteries and supercapacitors have been regarded as promising sustainable energy storage candidates, because aluminum metal is the most abundant metal element in the earth crust, and it delivers very high volumetric capacity and acceptable gravimetric capacity. This mini review presents the brief development of Al‐based primary batteries, and introduces the latest advances of rechargeable Al‐based energy storage systems with both nonaqueous and aqueous electrolytes.
Si/C Composites as Negative Electrode for High Energy Lithium Ion Batteries
Authors: Zhang Yi , Zhu Yusong , Fu Lijun , Meng Jixing , Yu Nengfei , Wang Jing , Wu Yuping
Published: January 2017

Silicon is very promising negative electrode materials for improving the energy density of lithium‐ion batteries (LIBs) because of its high specific capacity, moderate potential, environmental friendliness, and low cost. However, the volume variation of Si negative electrodes is huge during lithiation/delithiation processes which results in pulverization, low cycling efficiency, and permanent capacity loss. In order to overcome this problem, tremendous efforts have been attempted. Among them the most successful strategy is to incorporate other components into silicon to form composite, especially the carbon medium. In this mini review, the recent progress on Si/C materials used as negative electrode of LIBs is summarized such as Si/amorphous carbon composite, Si/graphene composites, Si/carbon nanotubes or fibers composites. The fabrication, structure, electrochemical performances of different Si/C composites are discussed. In addition, some future directions are pointed out.
Cover Picture: BiOI Nanosheets Grown by Chemical Vapor Deposition and Its Conversion to Highly Efficient BiVO4 Photoanode (Chin. J. Chem. 1/2017)
Authors: Qian Ling , Wang Chongwu , Chen Aiping , Yang Huagui
Published: January 2017

The cover picture shows a vision of the large scale utilization of the bismuth vanadate photoanode in the water splitting. Bismuth vanadate, due to the appropriate valence band position and bandgap, has risen to be one of the most promising semiconductors for photoelectrochemical water splitting. The enlarged nanoporous bismuth vanadate photoanodes are prepared by chemical vapor deposition and subsequent calcination, which is facile, low‐cost and non‐toxic. The obtained photoanode with high carrier density and filling factor demonstrates excellent performance in photoelectrochemical water splitting and can be further enhanced by doping or coupling to oxygen evolution catalyst. This method paves a promising way for large‐scale production of bismuth‐based semiconductor films. More details are discussed in the article by Yang et al. on page 30–34.

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A Molecular Dynamics–Shared Pharmacophore Approach to Boost Early‐Enrichment Virtual Screening: A Case Study on Peroxisome Proliferator‐Activated Receptor α
Authors: Perricone Ugo , Wieder Marcus , Seidel Thomas , Langer Thierry , Padova Alessandro , Almerico Anna Maria , Tutone Marco
Published: January 2017

Molecular dynamics (MD) simulations can be used, prior to virtual screening, to add flexibility to proteins and study them in a dynamic way. Furthermore, the use of multiple crystal structures of the same protein containing different co‐crystallized ligands can help elucidate the role of the ligand on a protein′s active conformation, and then explore the most common interactions between small molecules and the receptor. In this work, we evaluated the contribution of the combined use of MD on crystal structures containing the same protein but different ligands to examine the crucial ligand–protein interactions within the complexes. The study was carried out on peroxisome proliferator‐activated receptor α (PPARα). Findings derived from the dynamic analysis of interactions were then used as features for pharmacophore generation and constraints for generating the docking grid for use in virtual screening. We found that information derived from short multiple MD simulations using different molecules within the binding pocket of the target can improve the early enrichment of active ligands in the virtual screening process for this receptor. In the end we adopted a consensus scoring based on docking score and pharmacophore alignment to rank our dataset. Our results showed an improvement in virtual screening performance in early recognition when screening was performed with the Molecular dYnamics SHAred PharmacophorE (MYSHAPE) approach.
Alcohol intake and mortality among survivors of colorectal cancer: The Cancer Prevention Study II Nutrition Cohort
Authors: Yang Baiyu , Gapstur Susan M. , Newton Christina C. , Jacobs Eric J. , Campbell Peter T.
Published: January 2017

BACKGROUND

Alcohol consumption is associated with a higher risk of colorectal cancer, but to the authors' knowledge its influence on survival after a diagnosis of colorectal cancer is unclear. The authors investigated associations between prediagnosis and postdiagnosis alcohol intake with mortality among survivors of colorectal cancer.

METHODS

The authors identified 2458 men and women who were diagnosed with invasive, nonmetastatic colorectal cancer between 1992 (enrollment into the Cancer Prevention Study II Nutrition Cohort) and 2011. Alcohol consumption was self‐reported at baseline and updated in 1997, 1999, 2003, and 2007. Postdiagnosis alcohol data were available for 1599 participants.

RESULTS

Of the 2458 participants diagnosed with colorectal cancer, 1156 died during follow‐up through 2012. Prediagnosis and postdiagnosis alcohol consumption were not found to be associated with all‐cause mortality, except for an association between prediagnosis consumption of <2 drinks per day and a slightly lower risk of all‐cause mortality (relative risk [RR], 0.86; 95% confidence interval [95% CI], 0.74‐1.00) compared with never drinking. Alcohol use was generally not associated with colorectal cancer‐specific mortality, although there was some suggestion of increased colorectal cancer‐specific mortality with postdiagnosis drinking (RR, 1.27 [95% CI, 0.87‐1.86] for current drinking of <2 drinks/day and RR, 1.44 [95% CI, 0.80‐2.60] for current drinking of ≥2 drinks/day).

CONCLUSIONS

The results of the current study do not support an association between alcohol consumption and all‐cause mortality among individuals with nonmetastatic colorectal cancer. The association between postdiagnosis drinking and colorectal cancer‐specific mortality should be examined in larger studies of individuals diagnosed with nonmetastatic colorectal cancer. Cancer 2017;123:2006–2013. © 2017 American Cancer Society.
Mammographic breast density is associated with the development of contralateral breast cancer
Authors: Raghavendra Akshara , Sinha Arup K. , Le‐Petross Huong T. , Garg Naveen , Hsu Limin , Patangan Modesto , Bevers Therese Bartholomew , Shen Yu , Banu Arun , Tripathy Debu , Bedrosian Isabelle , Barcenas Carlos H.
Published: January 2017

BACKGROUND

Women with dense mammographic breast density (BD) have a 2‐fold increased risk of developing primary breast cancer (BC). The authors hypothesized that dense mammographic BD also is associated with an increased risk of developing contralateral breast cancer (CBC).

METHODS

Among female patients treated at The University of Texas MD Anderson Cancer Center for sporadic, AJCC stage I to stage III BC between January 1997 and December 2012, the authors identified patients who had developed metachronous CBC (cases) and selected 1:2 matched controls who did not develop CBC using incidence density sampling, matched on attainted age, year of diagnosis, and hormone receptor status of the first BC. Mammographic BD, assessed at the time of first BC diagnosis, was categorized as “nondense” (American College of Radiology breast categories of fatty or scattered density) or “dense” (American College of Radiology categories of heterogeneously dense or extremely dense). Multivariable conditional logistic regression models were used for statistical analysis.

RESULTS

A total of 229 cases and 451 controls were evaluated. Among the cases, approximately 39.3% had nondense breast tissue and 60.7% had dense breast tissue. Among controls, approximately 48.3% had nondense breast tissue and 51.7% had dense breast tissue. After adjustment for potential prognostic risk factors for BC, the odds of developing CBC were found to be significantly higher for patients with dense breasts (odds ratio, 1.80; 95% confidence interval, 1.22‐2.64 [P<.01]) than for those with nondense breasts. Patients who received chemotherapy or endocrine therapy were less likely to develop CBC.

CONCLUSIONS

In women with primary BC, mammographic BD appears to be a risk factor for the development of CBC. Cancer 2017;123:1935–1940. © 2017 American Cancer Society.