bluuebunny/crossref_metadata_2025 huggingface dataset:
White matter structures associated with loneliness in young adults
Authors: Nakagawa Seishu , Takeuchi Hikaru , Taki Yasuyuki , Nouchi Rui , Sekiguchi Atsushi , Kotozaki Yuka , Miyauchi Carlos Makoto , Iizuka Kunio , Yokoyama Ryoichi , Shinada Takamitsu , Yamamoto Yuki , Hanawa Sugiko , Araki Tsuyoshi , Hashizume Hiroshi , Kunitoki Keiko , Sassa Yuko , Kawashima Ryuta
Published: November 2015

Lonely individuals may exhibit dysfunction, particularly with respect to social empathy and self-efficacy. White matter (WM) structures related to loneliness have not yet been identified. We investigated the association between regional WM density (rWMD) using the UCLA Loneliness Scale in 776 healthy young students aged 18–27 years old. Loneliness scores were negatively correlated with rWMD in eight clusters: the bilateral inferior parietal lobule (IPL), right anterior insula (AI), posterior temporoparietal junction (pTPJ), left posterior superior temporal sulcus (pSTS), dorsomedial prefrontal cortex (dmPFC) and rostrolateral prefrontal cortex (RLPFC). The bilateral IPL, right AI, left pSTS, pTPJ and RLPFC were strongly associated with Empathy Quotient (EQ), whereas the bilateral IPL, right AI, left pTPJ and dmPFC were associated with General Self-Efficacy Scale (GSES) score. The neural correlates of loneliness comprise widespread reduction in WMD in areas related to self- and social cognition as well as areas associated with empathy and self-efficacy.
Vertically aligned InGaN nanowires with engineered axial In composition for highly efficient visible light emission
Authors: Ebaid Mohamed , Kang Jin-Ho , Yoo Yang-Seok , Lim Seung-Hyuk , Cho Yong-Hoon , Ryu Sang-Wan
Published: November 2015

We report on the fabrication of novel InGaN nanowires (NWs) with improved crystalline quality and high radiative efficiency for applications as nanoscale visible light emitters. Pristine InGaN NWs grown under a uniform In/Ga molar flow ratio (UIF) exhibited multi-peak white-like emission and a high density of dislocation-like defects. A phase separation and broad emission with non-uniform luminescent clusters were also observed for a single UIF NW investigated by spatially resolved cathodoluminescence. Hence, we proposed a simple approach based on engineering the axial In content by increasing the In/Ga molar flow ratio at the end of NW growth. This new approach yielded samples with a high luminescence intensity, a narrow emission spectrum and enhanced crystalline quality. Using time-resolved photoluminescence spectroscopy, the UIF NWs exhibited a long radiative recombination time (τr) and low internal quantum efficiency (IQE) due to strong exciton localization and carrier trapping in defect states. In contrast, NWs with engineered In content demonstrated three times higher IQE and a much shorter τr due to mitigated In fluctuation and improved crystal quality.
Folding of newly translated membrane protein CCR5 is assisted by the chaperonin GroEL-GroES
Authors: Chi Haixia , Wang Xiaoqiang , Li Jiqiang , Ren Hao , Huang Fang
Published: November 2015

The in vitro folding of newly translated human CC chemokine receptor type 5 (CCR5), which belongs to the physiologically important family of G protein-coupled receptors (GPCRs), has been studied in a cell-free system supplemented with the surfactant Brij-35. The freshly synthesized CCR5 can spontaneously fold into its biologically active state but only slowly and inefficiently. However, on addition of the GroEL-GroES molecular chaperone system, the folding of the nascent CCR5 was significantly enhanced, as was the structural stability and functional expression of the soluble form of CCR5. The chaperonin GroEL was partially effective on its own, but for maximum efficiency both the GroEL and its GroES lid were necessary. These results are direct evidence for chaperone-assisted membrane protein folding and therefore demonstrate that GroEL-GroES may be implicated in the folding of membrane proteins.
High-Performance Flexible All-Solid-State Supercapacitor from Large Free-Standing Graphene-PEDOT/PSS Films
Authors: Liu Yuqing , Weng Bo , Razal Joselito M. , Xu Qun , Zhao Chen , Hou Yuyang , Seyedin Shayan , Jalili Rouhollah , Wallace Gordon G. , Chen Jun
Published: November 2015

Although great attention has been paid to wearable electronic devices in recent years, flexible lightweight batteries or supercapacitors with high performance are still not readily available due to the limitations of the flexible electrode inventory. In this work, highly flexible, bendable and conductive rGO-PEDOT/PSS films were prepared using a simple bar-coating method. The assembled device using rGO-PEDOT/PSS electrode could be bent and rolled up without any decrease in electrochemical performance. A relatively high areal capacitance of 448 mF cm−2 was achieved at a scan rate of 10 mV s−1 using the composite electrode with a high mass loading (8.49 mg cm−2), indicating the potential to be used in practical applications. To demonstrate this applicability, a roll-up supercapacitor device was constructed, which illustrated the operation of a green LED light for 20 seconds when fully charged.
Changes in poly(A) tail length dynamics from the loss of the circadian deadenylase Nocturnin
Authors: Kojima Shihoko , Gendreau Kerry L. , Sher-Chen Elaine L. , Gao Peng , Green Carla B.
Published: November 2015

mRNA poly(A) tails are important for mRNA stability and translation and enzymes that regulate the poly(A) tail length significantly impact protein profiles. There are eleven putative deadenylases in mammals and it is thought that each targets specific transcripts, although this has not been clearly demonstrated. Nocturnin (NOC) is a unique deadenylase with robustly rhythmic expression and loss of Noc in mice (Noc KO) results in resistance to diet-induced obesity. In an attempt to identify target transcripts of NOC, we performed “poly(A)denylome” analysis, a method that measures poly(A) tail length of transcripts in a global manner and identified 213 transcripts that have extended poly(A) tails in Noc KO liver. These transcripts share unexpected characteristics: they are short in length, have long half-lives, are actively translated and gene ontology analyses revealed that they are enriched in functions in ribosome and oxidative phosphorylation pathways. However, most of these transcripts do not exhibit rhythmicity in poly(A) tail length or steady-state mRNA level, despite Noc’s robust rhythmicity. Therefore, even though the poly(A) tail length dynamics seen between genotypes may not result from direct NOC deadenylase activity, these data suggest that NOC exerts strong effects on physiology through direct and indirect control of target mRNAs.
Snow occurrence changes over the central and eastern United States under future warming scenarios
Authors: Ning Liang , Bradley Raymond S.
Published: November 2015

Changes of snow occurrence across the central and eastern United States under future warming for the late 21st century are investigated by applying an empirical hyperbolic tangent function to both observed and downscaled high spatial resolution (~12.5 km) daily temperature and precipitation, to compare the historical (1981–2000) and future (2081–2100) snow occurrence. The observed distributions of snow frequency show that snow-rain transition zones are mainly zonally distributed, since they are largely determined by temperature, with slight shifts to the south over the Appalachian Mountains. The snow-rain transition zone is located around 38–46°N for November and March and 32–42°N for winter months (DJF). These observed patterns are reproduced well for the historical period by an ensemble average of multiple general circulation models (GCMs). The probabilistic projections show that the snow-rain transition zone will shift to the north under the background of global warming at magnitudes of 2–6 °C, indicating that large areas will experience a partial, or even a very large, loss of snow occurrence in the future. The northward shifts are about 2° latitude under the representative concentration pathways 4.5 (RCP4.5) scenario and 4° latitude under the RCP8.5 scenario. The percentages of the area losing snow occurrence are also assessed.
Electrochemical gating-induced reversible and drastic resistance switching in VO2 nanowires
Authors: Sasaki Tsubasa , Ueda Hiroki , Kanki Teruo , Tanaka Hidekazu
Published: November 2015

Reversible and drastic modulation of the transport properties in vanadium dioxide (VO2) nanowires by electric field-induced hydrogenation at room temperature was demonstrated using the nanogaps separated by humid air in field-effect transistors with planer-type gates (PG-FET). These PG-FETs allowed us to investigate behavior of revealed hydrogen intercalation and diffusion aspects with time and spatial evolutions in nanowires. These results show that air nanogaps can operate as an electrochemical reaction field, even in a gaseous atmosphere, and offer new directions to explore emerging functions for electronic and energy devices in oxides.
Aqueous-phase Reforming of Sugar Derivatives: Challenges and Opportunities
Authors: Hoang T. M. C. , Vikla A. K. K. , Seshan K.
Published: November 2015

Generation of chemicals from renewable bio-based feedstocks often involve a hydrogenation step. In order to make these conversions completely green, it is essential that the required hydrogen for this is also made available from bio feedstocks. Byproducts of bio-based processes are typical for this. Examples of such scenarios are outlined to justify their choice. Waste/byproduct bio-feedstocks available for hydrogen production are often dilute aqueous streams. This chapter addresses the current status and issues involved in the production of hydrogen via catalytic aqueous phase reforming of such streams.
Photochemical Reactivity of Organic Matter and its Size Fractions
Authors: McKay Garrett , Rosario-Ortiz Fernando L.
Published: November 2015

The photochemical reactions that occur in natural water bodies play an important role in many biogeochemical processes, such as global carbon cycling and the fate of organic contaminants. Photochemically active compounds found in these systems include nitrate, nitrite, and dissolved organic matter (DOM). DOM is a major constituent in the water matrix and thus its photochemical reactions are central to understanding the photochemistry of natural waters. DOM is colored (typically yellow to brown) and absorbs light in the ultraviolet and visible range. Formation of excited states following DOM absorption leads to (sensitized) production of reactive intermediates, such as singlet oxygen, organic peroxyl radicals, hydrogen peroxide, hydroxyl radical, and excited triplet states. As DOM is a complex, heterogeneous material, a complete mechanistic understanding of these species’ production has been difficult to obtain. The aim of this chapter is to develop a framework for understanding the mechanism of sensitized reactive intermediate production from DOM, with special attention to the role of DOM molecular size.
Phototransformation of Organic Compounds Induced by Iron Species
Authors: Brigante Marcello , Mailhot Gilles
Published: November 2015

The present chapter describes firstly the iron chemistry in aqueous solution in all its complexity. The photochemical properties are then presented in detail for the main forms of iron complexes found in aquatic compartments or used in advanced oxidation processes. In the third part of the chapter, the photochemical impact of different iron complexes on the degradation of water-dissolved organic compounds is explained in detail and the significance of different physico-chemical parameters is evaluated. Some examples of the use of iron species in advanced oxidation processes are presented to show their positive effects on water treatment.
Use of Chemometrics as a Tool to Assess Photoreaction Photodegradation
Authors: Sakkas Vasilios A.
Published: November 2015

The employment of chemometric methods is becoming increasingly widespread in several sciences, such as analytical chemistry, engineering and environmental chemistry. Response surface methodology based on statistical design of experiments has several important advantages over univariate analysis for the elucidation of the environmental relevance of photochemical reactions and their contribution to the abiotic transformation of contaminants, including a reduced number of experiments and possibilities to evaluate interactions among variables. The latter is very important considering the complicated indirect photolysis mechanisms that govern the overall fate of organic micro-pollutants. The theoretical background and several critical issues of the discussed chemometric methods are explained, while experimental work with regards to the photolytic transformation of diuron, in natural water as well as in the presence of a variety of photosensitizers, is comprehensively presented.
Role of Solubility, Permeability and Absorption in Drug Discovery and Development
Authors: Li Jibin , Wang Qing , Hidalgo Ismael J.
Published: November 2015

While drug absorption, one of the most important determinants of systemic drug availability, is difficult to measure in vivo, there are in vitro techniques for determining solubility and permeability, the principal components of drug absorption. Solubilization approaches have led to the development of formulations with improved in vivo absorption. Permeability is influenced by the physicochemical properties of drugs and by biological factors such as pH, enzymes, transporters, and transit time; thus, not surprisingly, it shows larger inter-laboratory variability than solubility values. This variability prevents the pooling of in vitro data from multiple laboratories to create large and reliable databases for the development of in silico models that could be used to predict in vivo absorption. Alternatively, efforts have been made to develop better in vitro models of in vivo absorption. For example, the In vitro Dissolution Absorption System (IDAS) model allows concurrent evaluation of solubility and permeability across Caco-2 monolayers, after application of drug formulations in powder form (i.e. a macerated tablet or capsule). This system is likely to help fill the void between traditional in vitro measurements and in vivo drug absorption by facilitating formulation development and the prediction of the in vivo performance of drug formulations from in vitro dissolution and permeability data.
Cytochrome P450 Mediated Drug Metabolism
Authors: Olsen Lars , Jørgensen Flemming Steen , Oostenbrink Chris
Published: November 2015

Cytochrome P450 enzymes (CYPs) metabolize the majority of small molecule drug compounds. They catalyze a wide variety of chemical reactions, and potentially, a large number of different metabolites can be generated. Due to the promiscuous nature of the CYPs, it is not trivial to predict what metabolites are generated. It is, however, important to know where a compound is metabolized and which metabolites are formed. This gives the possibility to redesign the compound if it is too rapidly metabolized or to avoid the formation of toxic metabolites. These questions are important both for understanding the action of known drugs (including drug–drug interactions, an important issue in adverse drug reactions) and for the development of new and/or improved drugs. In this chapter we will discuss in silico methods for prediction of the sites of metabolism with an emphasis on how the compounds bind and how easily a site in the compounds reacts with the enzyme.
Non-Cytochrome P450 Enzymes and Glucuronidation
Authors: Hutzler J. Matthew , Zientek Michael A.
Published: November 2015

While the metabolism of small molecule drugs has been dominated by the cytochrome P450 family of enzymes, many other enzyme families exist that help facilitate the conversion of lipophilic drug molecules to metabolites that may be readily excreted from the body. A shift in the chemical space that medicinal chemists are interrogating has led to generally more polar drug molecules, which has in turn has caused an increase in the prevalence of non-cytochrome P450 metabolic pathways. It is thus critical that drug metabolism scientists are aware of in vitro methods for identifying the role of these enzymes. For example, the role of the thermally labile metabolic enzyme flavin monooxygenase (FMO) is likely under-diagnosed due to the way in which in vitro incubations in human liver microsomes are conducted, with pre-incubations at 37 °C often devoid of NADPH. In addition, interest in the oxidative enzyme aldehyde oxidase (AO) has surged in recent years in response to its direct negative impact on clinical programs. Lastly, the UDP-glucuronosyltransferase (UGT) family of enzymes are highly problematic, with the extrapolation from in vitro systems to predict clearance to in vivo being a challenge. While many non-cytochrome P450 enzymes exist, the focus of this chapter will be on these three important enzyme systems.
Integrating Metabolism and Toxicity Properties
Authors: Segall Matthew
Published: November 2015

Identifying a successful, efficacious and safe drug is a delicate balancing act in which many properties must be simultaneously optimised. Activity data must be integrated with absorption, distribution, metabolism and toxicity information to identify high quality compounds with a high chance of downstream success. This chapter explores methods for multi-parameter optimisation (MPO) that simultaneously assess compound data against multiple property criteria to guide selection and design of compounds. It discusses the strengths and weaknesses of different methods and illustrates the application of MPO with a practical case study. Finally, some areas of future development in this field are outlined.
Current Status and Implications of Transporters: QSAR Analysis Method to Evaluate Drug–Drug Interactions of Human Bile Salt Export Pump (ABCB11/BSEP) and Prediction of Intrahepatic Cholestasis Risk
Authors: Ishikawa Toshihisa , Fukami Takeaki , Nagakura Makoto , Hirano Hiroyuki
Published: November 2015

In addition to drug-metabolizing enzymes, drug transporters are important factors for determining the pharmacokinetic profiles of drugs and, by extension, greatly affect the overall pharmacological or adverse effects of drugs. Among a variety of drug transporters, some of human ATP-binding cassette (ABC) transporters are critically involved in the transport of drugs and their metabolites as well as endogenous substances. ABCB11 is known to play a physiologically important role in the hepatobiliary elimination of cytotoxic bile acids. In certain clinical cases, genetic mutations or inhibition of this ABC transporter have been recognized to be involved in intrahepatic cholestasis and hepatotoxicity. Since prediction of drug-induced intrahepatic cholestasis is needed in drug discovery research, we developed new methods of in vitro high-speed screening and quantitative structure–activity relationship (QSAR) analysis to investigate the interaction of the human bile salt export pump ABCB11 with chemical entities of interest. This article provides a technical overview of the high-speed screening method and QSAR analysis for the inhibition of human ABCB11.
Formulation for Optimizing Bioavailability
Authors: Gopinathan Suma
Published: November 2015

Formulation development plays a key role in advancing compounds from drug discovery through development to the market. In addition to suitably modifying the drug into a form in that it can be readily administered, formulations have a significant impact on enabling the bioavailability of the drug. Excipients and various formulation technologies have an impact on drug bioavailability via different mechanisms. Understanding the effect of formulations on these mechanisms is vital for designing an effective drug delivery system. The present chapter covers the key parameters that can be impacted by various formulation techniques to enable bioavailability.
Systems Pharmacology Modeling
Authors: Barton Hugh A. , Clewell Harvey J. , Yoon Miyoung
Published: November 2015

Modeling and simulation play increasingly important roles in pharmaceutical discovery and development addressing both efficacy and safety. Mathematics has long played a fundamental role in the development of basic concepts of pharmacology and pharmacokinetcs, but the availability of vastly enhanced computing capability has influenced experimental methods and the approaches for analyzing the data. A tension now exists between well-established methods using PK/PD models for analyzing preclinical and clinical study data that restrict the model structure to only have parameters directly estimable from the specific data set and the widely perceived value of incorporating knowledge of the biological system into the analysis. Systems pharmacology models constructed by integrating physiologically based pharmacokinetic (PBPK) with mechanistic PD models, such as CSBP models, provide the potential to assess whether pharmacological interventions in a system will be beneficial prior to and during the costly experimental discovery and development process. Due to the resources required to develop larger systems pharmacology models, pharmaceutical modeling will continue to rely on a wide range of analyses intended to be fit for purpose in addressing the issues at hand. The value of bringing together the breadth of biological knowledge within a systems pharmacology modeling framework is increasingly recognized within academia, industry, and regulatory agencies worldwide.
Enzyme and Protein Families that Regulate Histone Modifications and Crosstalk
Authors: Rutledge Charlotte E. , Turner Bryan M.
Published: November 2015

The genetic material of nearly all eukaryotes is maintained in the nucleus in the form of chromatin, which consists of DNA wrapped around histone proteins. The histone proteins have the potential to undergo an impressive variety of post-translational modifications, the establishment and removal of which is catalysed by a large number of different enzymes. Modified histones affect chromatin function both directly, by inducing structural change, and indirectly, by recruiting effector protein complexes which contain modification-specific binding domains. Chromatin-based processes such as transcription and DNA repair can also impact on the local histone modification milieu, making the chromatin landscape a complex and dynamic one. No single histone modification functions in isolation; there is a network of interactions between the proteins which establish, remove and bind to modified histone residues, creating extensive crosstalk between the modifications. Epigenetic mechanisms including alterations to histone modifications are known to be involved in many human diseases, so understanding this complex system is likely to present many novel targets for pharmaceutical therapies.
Targeting Histone Acetylation
Authors: Vitt Daniel , Baumgartner Roland , Kohlhof Hella
Published: November 2015

Histone acetylation is the most widespread and pleiotropic of all histone modifications. Initially it was believed to alter gene expression simply by altering the physical compaction of chromatin but it is now recognised that the effects are far more subtle and varied than this. This chapter will focus on the successes but also the roadblocks in generating safe and clinically efficacious modulators of histone acetylation and position current development of HDAC inhibitors in the context of new findings in the related epigenetic field.
Targeting Histone Lysine Methyltransferases in Cancer
Authors: Trojer Patrick
Published: November 2015

Post-translational modifications of histones are recognised as important determinants of chromatin architecture and are well appreciated as an instrument to exert control over cellular processes that require access to DNA such as transcription, replication and DNA repair. Among the covalent histone modifications, histone lysine methylation has received increasing attention in the field of oncology. Cancer genomic sequencing campaigns have provided evidence that alterations in histone lysine methylation networks occur frequently in cancer, raising interest in the relevant enzymes responsible for adding and removing them (methyltransferases and demethylases) as potential oncology targets. Many successful drug discovery campaigns executed over recent years have led to high-quality histone lysine methyltransferase inhibitors with remarkable potency and selectivity. These compounds elicit selective cancer cell killing in vitro and robust efficacy in vivo, suggesting that targeting histone lysine methylation pathways may be a useful strategy for cancer treatment. This chapter reviews the relevant histone lysine methyltransferase targets and currently available small molecule inhibitors.
Dosing – When Less is More
Authors: Pandiyan Kurinji , Jones Peter A. , Baylin Stephen B.
Published: November 2015

Epigenetic mechanisms control the expression of both canonical coding genes and non-coding regulatory RNA species. Such mechanisms include DNA methylation changes at predominantly CpG sites in humans, modification of histone tails, packaging of DNA into nucleosomes, and control of nucleosome positioning or nucleosome remodelling. These steps ultimately impact upon gene expression and therefore cell state definition. It has been established that a variety of epigenetic aberrations seen in cancers can complement genetic abnormalities in tumorigenesis and some are almost certainly driving events for malignant potential. Epigenetic abnormalities are potentially reversible with respect to pharmacological intervention for cancer management. In this chapter we will discuss the evolution of epigenetic therapy over the last approximately 40 years, our current understanding of clinically available agents and future approaches towards drug development, regulatory studies and clinical efficacy assessment.
Influence of riboflavin on the reduction of radionuclides by Shewanella oneidenis MR-1
Authors: Cherkouk Andrea , Law Gareth T. W. , Rizoulis Athanasios , Law Katie , Renshaw Joanna C. , Morris Katherine , Livens Francis R. , Lloyd Jonathan R.
Published: November 2015

Uranium (as UO22+), technetium (as TcO4−) and neptunium (as NpO2+) are highly mobile radionuclides that can be reduced enzymatically by a range of anaerobic and facultatively anaerobic microorganisms, includingShewanella oneidensisMR-1, to poorly soluble species. Riboflavin is secreted by this organism and can accelerate radionuclide bioreduction.
CaO nanocrystals grown over SiO2microtubes for efficient CO2capture: organogel sets the platform
Authors: Prathap Annamalai , Shaijumon M. M. , Sureshan Kana M.
Published: November 2015

Materials that can capture and store CO2are important. Though CaO is a cheap sorbent, it is inefficient for practical purposes due to sintering and poor diffusion of CO2through the surface-CaCO3layer. We have developed a high performance, sintering-resistant CaO-based sorbent by uniformly nanofabricating the CaO nanocrystals on SiO2microtubes made by organogel templated polymerization.
In-grown structure of NiFe mixed metal oxides and CNT hybrid catalysts for oxygen evolution reaction
Authors: Li Yongmei , He Haiyong , Fu Wei , Mu Chenzhong , Tang Xiu-Zhi , Liu Zheng , Chi Dongzhi , Hu Xiao
Published: November 2015

The in-grown structure of oxides and CNT hybrids strongly favors the charge transfer at the interface leading to high electrochemical performance.
A gel-ceramic multi-layer electrolyte for long-life lithium sulfur batteries
Authors: Wang Qingsong , Wen Zhaoyin , Jin Jun , Guo Jing , Huang Xiao , Yang Jianhua , Chen Chunhua
Published: November 2015

A gel-ceramic multi-layer Li–S cell exhibits superior electrochemical performance with almost no self-discharge, excellent coulombic efficiency and long cycle life.
Phosphonium-containing diblock copolymers from living anionic polymerization of 4-diphenylphosphino styrene
Authors: Schultz Alison R. , Fahs Gregory B. , Jangu Chainika , Chen Mingtao , Moore Robert B. , Long Timothy E.
Published: November 2015

Living anionic polymerization of 4-diphenylphosphino styrene (DPPS) achieved well-defined homopolymers, poly(DPPS-b-S) styrenic block copolymers, and poly(I-b-DPPS) diene-based diblock copolymers with predictable molecular weights and narrow polydispersities.
A mild hydration of nitriles catalysed by copper(ii) acetate
Authors: Marcé Patricia , Lynch James , Blacker A. John , Williams Jonathan M. J.
Published: November 2015

Amides are prepared in good yields from nitriles catalysed by a combination of copper acetate andN,N-diethylhydroxylamine
Exploring the role of the 3-center–4-electron bond in hypervalent λ3-iodanes using the methodology of domain averaged Fermi holes
Authors: Pinto de Magalhães Halua , Lüthi Hans Peter , Bultinck Patrick
Published: November 2015

λ3-Iodanes are shown to express pronounced 3-center–4-electron bonds whose strength strongly correlates with the kind of ligands, thereby allowing to modulate the reactivity of these reagents.
Effects of biradical deuteration on the performance of DNP: towards better performing polarizing agents
Authors: Perras Frédéric A. , Reinig Regina R. , Slowing Igor I. , Sadow Aaron D. , Pruski Marek
Published: November 2015

We study the effects of the deuteration of biradical polarizing agents on the efficiency of dynamic nuclear polarization (DNP) via the cross-effect.
Access to aliphatic protons as reporters in non-deuterated proteins by solid-state NMR
Authors: Vasa Suresh Kumar , Rovó Petra , Giller Karin , Becker Stefan , Linser Rasmus
Published: November 2015

Aliphatic protons as reporters: aliphatic protons are abundant nuclei in biopolymers and rich in spectroscopic, chemical, and biophysical information. Readout of individual proton chemical shifts with a backbone amide resolution via iSOCP enables facilitated access to this information content despite minimal protein amounts without deuteration.
Metallamacrocycle formation through dimerization of metal bioconjugates derived from amino acids and peptides
Authors: Álvarez Celedonio M. , García-Rodríguez Raúl , Miguel Daniel
Published: November 2015

Metallamacrocycles of 12 to 22 members are obtained from iminopyridine complexes derived from β-alanine, and the peptides Gly–Gly and Gly–Gly–Gly.
High-efficiency bulk heterojunction memory devices fabricated using organometallic halide perovskite:poly(N-vinylcarbazole) blend active layers
Authors: Wang Cheng , Chen Yu , Zhang Bin , Liu Shanshan , Chen Qibin , Cao Yaming , Sun Sai
Published: November 2015

The as-fabricated ITO/CH3NH3PbI3:PVK/Al bulk heterojunction device exhibited a nonvolatile write-once read-many-times memory effect, with a maximum ON/OFF current ratio exceeding 103and a turn-on voltage of −1.57 V.
Tuning the structure, dimensionality and luminescent properties of lanthanide metal–organic frameworks under ancillary ligand influence
Authors: D'Vries Richard F. , Gomez German E. , Hodak José H. , Soler-Illia Galo J. A. A. , Ellena Javier
Published: November 2015

Characterization and optical properties of a 1D coordination polymer and 2D and 3D Metal–Organic Frameworks obtained from lanthanide metals, 3-hydroxinaftalene-2,7-disulfonic acid.
Synthetic microfluidic paper: high surface area and high porosity polymer micropillar arrays
Authors: Hansson Jonas , Yasuga Hiroki , Haraldsson Tommy , van der Wijngaart Wouter
Published: November 2015

Synthetic Microfluidic Paper – a novel porous material providing high surface area, repeatable capillary flow rates, and covalent surface chemistry.
A porous framework based on tetrakis(4-pyridyloxymethyl)methane fine-tuned by metal ions: synthesis, crystal structures and adsorption properties
Authors: Li Zhao , Chen Xi , Yu Fan , Su Min , Zhang Bi-quan , Li Bao , Zhang Tian-le
Published: November 2015

Solvothermal reactions of tetrakis(4-pyridyloxymethyl)methane and 4,4′-oxybisbenzoic acid with different metal ions produced three new coordination polymers.
Phosphanamine-functionalized magnetic nanoparticles (PAFMNP): an efficient magnetic recyclable ligand for the Pd-catalyzed Heck reaction of chloroarenes
Authors: Panahi Farhad , Zarnaghash Narges , Khalafi-Nezhad Ali
Published: November 2015

The reaction of MNPs with a phosphanamine-functionalized trimethoxysilyl compound resulted in the production of a novel and efficient magnetic reusable ligand for application in the Heck reaction of aryl chlorides.
Fabrication of Fe3O4@Au hollow spheres with recyclable and efficient catalytic properties
Authors: Xia Qingdong , Fu Shanshan , Ren Guojuan , Chai Fang , Jiang Jingjie , Qu Fengyu
Published: November 2015

A view of the preparation process and the evaluation of the catalysis activity of Fe3O4@Au hollow spheres.
Highly porous Pd nanostructures and reduced graphene hybrids: excellent electrocatalytic activity towards hydrogen peroxide
Authors: Sahu Subash Chandra , Behera Tapan Kumar , Dash Ajit , Jena Bijayalaxmi , Ghosh Arnab , Jena Bikash Kumar
Published: November 2015

A new approach has been developed for highly porous Pd nanostructure–graphene hybrids as efficient electrocatalysts towards reduction of H2O2.
The first report on the preparation of boehmite silica sulfuric acid and its applications in some multicomponent organic reactions
Authors: Ghorbani-Choghamarani Arash , Tahmasbi Bahman
Published: November 2015

Boehmite silica sulfuric acid was prepared at room temperature using commercially available materials and applied as a nanocatalyst for the preparation of DHQs and PHQs.
Facile synthesis and investigation of 1,8-dioxooctahydroxanthene derivatives as corrosion inhibitors for mild steel in hydrochloric acid solution
Authors: Maleki Behrooz , Davoodi Ali , Azghandi Mojtaba Vakili , Baghayeri Mehdi , Akbarzadeh Elahe , Veisi Hojat , Ashrafi Samaneh Sedigh , Raei Massomeh
Published: November 2015

For the first time, the corrosion inhibitive performance of some 1,8-dioxooctahydroxanthene derivatives is proposed.
Thermal conductivities of single- and multi-layer phosphorene: a molecular dynamics study
Authors: Zhang Ying-Yan , Pei Qing-Xiang , Jiang Jin-Wu , Wei Ning , Zhang Yong-Wei
Published: November 2015

We investigated the in-plane and cross-plane thermal conductivities of single and multi-layer phosphorene using non-equilibrium molecular dynamics simulations.
Facile synthesis of the NNRTI microbicide MC-1220 and synthesis of its phosphoramidate prodrugs
Authors: Loksha Yasser M. , Pedersen Erik B. , La Colla Paolo , Loddo Roberta
Published: November 2015

A facile and novel synthetic route to MC-1220 was achieved by condensation of 4,6-dichloro-N,N-5-trimethylpyrimidin-2-amine (1) with the sodium salt of 2,6-difluorophenylacetonitrile, followed by methylation and strong acidic hydrolysis.
Efficient access to conjugated 4,4′-bipyridinium oligomers using the Zincke reaction: synthesis, spectroscopic and electrochemical properties
Authors: Chen Long , Willcock Helen , Wedge Christopher J. , Hartl František , Colquhoun Howard M. , Greenland Barnaby W.
Published: November 2015

We have synthesised conjugated viologen-containing oligomers. They exhibit discrete, redox processes accompanied by changes in electronic absorption spectra.
A study on the chain propagation of benzoxazine
Authors: Wang Hongyuan , Zhu Rongqi , Yang Po , Gu Yi
Published: November 2015

Variation of Tg with conversion of step polymerization, living chain polymerization and non-living chain polymerization of benzoxazine during the curing process.
Tailored high performance shape memory epoxy–silica nanocomposites. Structure design
Authors: Ponyrko S. , Donato R. K. , Matějka L.
Published: November 2015

The shape memory (SM) properties of polymers depend on material toughness and the efficiency of SM performance is governed by morphology and viscoelasticity.
Toughening of photo-curable polymer networks: a review
Authors: Ligon-Auer Samuel Clark , Schwentenwein Martin , Gorsche Christian , Stampfl Jürgen , Liska Robert
Published: November 2015

This review surveys relevant scientific papers and patents on the development of crosslinked epoxies and also photo-curable polymers based on multifunctional acrylates with improved toughness.
Cobalt nitrides as a class of metallic electrocatalysts for the oxygen evolution reaction
Authors: Chen Pengzuo , Xu Kun , Tong Yun , Li Xiuling , Tao Shi , Fang Zhiwei , Chu Wangsheng , Wu Xiaojun , Wu Changzheng
Published: November 2015

Metallic cobalt nitrides arising from electron delocalization modulation have been proven to be highly efficient OER electrocatalysts.
One step hydrothermal synthesis of a rGO–TiO2 nanocomposite and its application on a Schottky diode: improvement in device performance and transport properties
Authors: Das Mrinmay , Datta Joydeep , Dey Arka , Jana Rajkumar , Layek Animesh , Middya Somnath , Ray Partha Pratim
Published: November 2015

rGO–TiO2 nanocomposite based Schottky diode shows improved performance and better transport properties compared to TiO2.
Acetone alkylation with ethanol over multifunctional catalysts by a borrowing hydrogen strategy
Authors: Onyestyák Gy. , Novodárszki Gy. , Barthos R. , Klébert Sz. , Wellisch Á. Farkas , Pilbáth A.
Published: November 2015

Pd loaded alkaline hydrotalcite catalyst proved to be efficient for continuous processing of ABE (acetone–butanol–ethanol) mixture obtainable from biomass degradation to fuel precursor components (longer chain length ketones).
Determination of losartan potassium in the presence of hydrochlorothiazide via a combination of magnetic solid phase extraction and fluorometry techniques in urine samples
Authors: Farnoudian-Habibi Amir , Kangari Sahar , Massoumi Bakhshali , Jaymand Mehdi
Published: November 2015

A sensitive and highly efficient method for the determination of losartan potassium (LOS) in the presence of hydrochlorothiazide (HCTZ) via a combination of magnetic solid phase extraction (MSPE) and fluorometry techniques is suggested.
Quantitative analysis of five toxic alkaloids in Aconitum pendulum using ultra-performance convergence chromatography (UPC2) coupled with mass spectrometry
Authors: Zhao Tang-Juan , Qi Huan-Yang , Chen Juan , Shi Yan-Ping
Published: November 2015

An UPC2-MS method for simultaneous quantification of the five toxic alkaloids was developed for the quality evaluation of A. pendulum.
Preparation of click thiol-ene/thiol-epoxy thermosets by controlled photo/thermal dual curing sequence
Authors: Guzmán Dailyn , Ramis Xavier , Fernández-Francos Xavier , Serra Angels
Published: November 2015

A new dual curing procedure based in the combination of UV-induced thiol-ene and thermal thiol-epoxy reactions has been established by the use of a latent amine precursor that can catalyze the thermal process.
A versatile method for direct determination of iron content in multi-wall carbon nanotubes by inductively coupled plasma atomic emission spectrometry with slurry sample introduction
Authors: Bok-Badura Joanna , Jakóbik-Kolon Agata , Turek Marian , Boncel Sławomir , Karoń Krzysztof
Published: November 2015

Determination of iron in MWCNTs takes about 15 min using the slurry ICP-AES method.
Auto-reusable receptors for selective colorimetric recognition of fluoride
Authors: Borah Suchibrata , Konwar Gayatri , Borborah Abhishek , Gogoi Nayanmoni
Published: November 2015

Two auto-reusable colorimetric receptors for selective recognition of fluoride in polar medium are reported.
Video episodes and action cameras in the undergraduate chemistry laboratory: eliciting student perceptions of meaningful learning
Authors: Galloway Kelli R. , Bretz Stacey Lowery
Published: November 2015

A series of quantitative studies investigated undergraduate students' perceptions of their cognitive and affective learning in the undergraduate chemistry laboratory. To explore these quantitative findings, a qualitative research protocol was developed to characterize student learning in the undergraduate chemistry laboratory. Students (N= 13) were observed and video recorded while performing one of their assigned laboratory experiments. Each student wore an action camera as well as a lapel microphone attached to a voice recorder to capture the experiment from the students' perspective. A tripod camera was also placed unobtrusively in the lab to record the student from a third person perspective. Students were interviewed within 48 hours of their video recording and asked to identify specific learning experiences in their laboratory experiment. The self-selected video episodes were shown to the students, and they were asked to describe what they were doing and why they were doing it. The students' descriptions were analyzed using Novak's theory of meaningful learning to characterize their cognitive and affective experiences. The self-identified learning experiences were dominated by descriptions of psychomotor learning with few students discussing cognitive experiences. The limited connections between cognitive and affective experiences revealed missed opportunities for meaningful learning.
Length-independent transport rates in biomolecules by quantum mechanical unfurling
Authors: Levine Ariel D. , Iv Michael , Peskin Uri
Published: November 2015

A new mechanism termed quantum unfurling is consistent with length independent charge transport rates as observed in biomolecules.
First π-linker featuring mercapto and isocyano anchoring groups within the same molecule: synthesis, heterobimetallic complexation and self-assembly on Au(111)
Authors: Applegate Jason C. , Okeowo Monisola K. , Erickson Nathan R. , Neal Brad M. , Berrie Cindy L. , Gerasimchuk Nikolay N. , Barybin Mikhail V.
Published: November 2015

Azulene is a convenient platform for accessing heterobimetallic complexes and self-assembled monolayers of a π-linker with asymmetric junctions.
Composite hydrogels of polyacrylamide and crosslinked pH-responsive micrometer-sized hollow particles
Authors: Pafiti Kyriaki , Cui Zhengxing , Carney Louise , Freemont Anthony J. , Saunders Brian R.
Published: November 2015

Polyacrylamide composite hydrogels containing micrometer-sized pH-responsive hollow particles have tuneable mechanical properties that are governed by percolation.
Chain length dependent alkane/β-cyclodextrin nonamphiphilic supramolecular building blocks
Authors: Zhou Chengcheng , Huang Jianbin , Yan Yun
Published: November 2015

Nonamphiphilic building blocks in the alkane/β-cyclodextrin supramolecular system display chain length dependence.
Hierarchical three-dimensional mesoporous MnO2 nanostructures for high performance aqueous asymmetric supercapacitors
Authors: Bag Sourav , Raj C. Retna
Published: November 2015

Nanocrystalline mesoporous α-MnO2 is synthesized for the fabrication of a high energy density aqueous asymmetric supercapacitor device.
Robust detection of premature ventricular contractions using sparse signal decomposition and temporal features
Authors: Manikandan M. Sabarimalai , Ramkumar Barathram , Deshpande Pranav S. , Choudhary Tilendra
Published: November 2015

An automated noise‐robust premature ventricular contraction (PVC) detection method is proposed based on the sparse signal decomposition, temporal features, and decision rules. In this Letter, the authors exploit sparse expansion of electrocardiogram (ECG) signals on mixed dictionaries for simultaneously enhancing the QRS complex and reducing the influence of tall P and T waves, baseline wanders, and muscle artefacts. They further investigate a set of ten generalised temporal features combined with decision‐rule‐based detection algorithm for discriminating PVC beats from non‐PVC beats. The accuracy and robustness of the proposed method is evaluated using 47 ECG recordings from the MIT/BIH arrhythmia database. Evaluation results show that the proposed method achieves an average sensitivity of 89.69%, and specificity 99.63%. Results further show that the proposed decision‐rule‐based algorithm with ten generalised features can accurately detect different patterns of PVC beats (uniform and multiform, couplets, triplets, and ventricular tachycardia) in presence of other normal and abnormal heartbeats.
Detection of venous needle dislodgement during haemodialysis using fractional order shape index ratio and fuzzy colour relation analysis
Authors: Lin Chia‐Hung , Chen Wei‐Ling , Kan Chung‐Dann , Wu Ming‐Jui , Mai Yi‐Chen
Published: November 2015

Venous needle dislodgement (VND) is a life‐threatening complication during haemodialysis (HD) treatment. When VND occurs, it only takes a few minutes for blood loss in an adult patient. According to the ANNA (American Nephrology Nurses’ Association) VND survey reports, VND is a concerning issue for the nephrology nurses/staff and patients. To ensure HD care and an effective treatment environment, this Letter proposes a combination of fractional order shape index ratio (SIR) and fuzzy colour relation analysis (CRA) to detect VND. If the venous needle drops out, clinical examinations show that both heart pulses and pressure wave variations have a low correlation at the venous anatomic site. Therefore, fractional order SIR is used to quantify the differences in transverse vibration pressures (TVPs) between the normal condition and meter reading. Linear regression shows that the fractional order SIR has a high correlation with the TVP variation. Fuzzy CRA is designed in a simple and visual message manner to identify the risk levels. A worst‐case study demonstrated that the proposed model can be used for VND detection in clinical applications.
Two‐degree‐of‐freedom proportional integral speed control of electrical drives with Kalman‐filter‐based speed estimation
Authors: Xia Changliang , Ji Bingnan , Shi Tingna , Yan Yan
Published: November 2015

This study proposes a speed control scheme to improve the speed control performance of the permanent magnet synchronous motor (PMSM) servo system which is equipped with an absolute optical encoder. A two‐degree‐of‐freedom proportional integral speed controller is utilised to make a good compromise between tracking and disturbance rejection performance. Properties of the controller are analysed using the root locus method. As the controller performance is prone to be deteriorated by speed measurement noise and time delay, a novel Kalman filter is used to optimise the speed measurement process. The proposed Kalman filter modifies gain matrix based on the position residue error. By this means it improves dynamic response speed without damaging steady‐state precision. Experimental researches are carried out on a 5.2 kW PMSM drive prototype and the results prove the feasibility and effectiveness of the proposed scheme.
Robust design for the 9‐slot 8‐pole surface‐mounted permanent magnet synchronous motor by analytical method‐based multi‐objectives particle swarm optimisation
Authors: Guo Hong , Wu Zhiyong , Qian Hao , Sun Zedong
Published: November 2015

To increase the robustness of the toque ripple peak values in mass productions of surface‐mounted permanent magnet synchronous motor (SPMSM), the multi‐objectives robust optimisation for the 9‐slot 8‐pole SPMSMs is developed in this study. To increase the search ability and reduce the calculation time of the optimisation, an analytical‐based particle swarm optimisation (PSO) method is proposed. Analytical exact subdomain model is used to calculate the torque ripple values and the PSO method is to find the optimal machine design. To verify the effectiveness of the method, the robustness of the performance characteristics are compared between the initial design SPMSM and the design after optimisation by both the simulations and the experiments.