bluuebunny/crossref_metadata_2025 huggingface dataset:
Genome-wide association analysis identifies genetic variations in subjects with myalgic encephalomyelitis/chronic fatigue syndrome
Authors: Schlauch K A , Khaiboullina S F , De Meirleir K L , Rawat S , Petereit J , Rizvanov A A , Blatt N , Mijatovic T , Kulick D , Palotás A , Lombardi V C
Published: February 2016

Myalgic encephalomyelitis, also known as chronic fatigue syndrome or ME/CFS, is a multifactorial and debilitating disease that has an impact on over 4 million people in the United States alone. The pathogenesis of ME/CFS remains largely unknown; however, a genetic predisposition has been suggested. In the present study, we used a DNA single-nucleotide polymorphism (SNP) chip representing over 906,600 known SNPs to analyze DNA from ME/CFS subjects and healthy controls. To the best of our knowledge, this study represents the most comprehensive genome-wide association study (GWAS) of an ME/CFS cohort conducted to date. Here 442 SNPs were identified as candidates for association with ME/CFS (adjustedP-value<0.05). Whereas the majority of these SNPs are represented in non-coding regions of the genome, 12 SNPs were identified in the coding region of their respective gene. Among these, two candidate SNPs resulted in missense substitutions, one in a pattern recognition receptor and the other in an uncharacterized coiled-coil domain-containing protein. We also identified five SNPs that cluster in the non-coding regions of T-cell receptor loci. Further examination of these polymorphisms may help identify contributing factors to the pathophysiology of ME/CFS, as well as categorize potential targets for medical intervention strategies.
Use of machine learning for behavioral distinction of autism and ADHD
Authors: Duda M , Ma R , Haber N , Wall D P
Published: February 2016

Although autism spectrum disorder (ASD) and attention deficit hyperactivity disorder (ADHD) continue to rise in prevalence, together affecting >10% of today’s pediatric population, the methods of diagnosis remain subjective, cumbersome and time intensive. With gaps upward of a year between initial suspicion and diagnosis, valuable time where treatments and behavioral interventions could be applied is lost as these disorders remain undetected. Methods to quickly and accurately assess risk for these, and other, developmental disorders are necessary to streamline the process of diagnosis and provide families access to much-needed therapies sooner. Using forward feature selection, as well as undersampling and 10-fold cross-validation, we trained and tested six machine learning models on complete 65-item Social Responsiveness Scale score sheets from 2925 individuals with either ASD (n=2775) or ADHD (n=150). We found that five of the 65 behaviors measured by this screening tool were sufficient to distinguish ASD from ADHD with high accuracy (area under the curve=0.965). These results support the hypotheses that (1) machine learning can be used to discern between autism and ADHD with high accuracy and (2) this distinction can be made using a small number of commonly measured behaviors. Our findings show promise for use as an electronically administered, caregiver-directed resource for preliminary risk evaluation and/or pre-clinical screening and triage that could help to speed the diagnosis of these disorders.
Nuclear Magnetic Moments and NMR Measurements of Shielding
Authors: Jackowski Karol , Garbacz Piotr
Published: February 2016

Gas phase experiments are applied together with the calculations of shielding in small molecules for the accurate determination of nuclear magnetic moments. The determination is possible due to the comparison of NMR experiments performed for the proton and another nucleus present in the same molecule. The accurate magnetic moments allow the measurements of shielding when an isolated helium-3 atom is used as the universal reference standard of shielding. Next the reference standard is transferred to the 2H signals of external lock solvents, in this way making the method easy and ready for application with most NMR spectrometers. It is shown that the new method of shielding measurements delivers valuable results, especially for 1H, 2H, 13C, and 15N experiments. In particular it was possible to measure the primary and secondary isotope effects for hydrogen molecules when 1H atoms were substituted by 2H. The application of shielding measurements may be easily extended on liquid and solid chemical compounds. As suggested the shielding measurements can be used for the alternative standardization of NMR spectra, if the appropriate nuclear moments are known with the sufficient accuracy.
Accurate Non-relativistic Calculations of NMR Shielding Constants
Authors: Antušek Andrej , Jaszuński MichaŁ
Published: February 2016

We present a brief description of the non-relativistic methods of quantum chemistry used to determine NMR shielding constants, with the focus on the accuracy of the available results. Following an outline of the theory underlying the calculation of NMR parameters we proceed to the discussion of the most important computational aspects: the choice of the basis set and the treatment of the electron correlation effects. Modifications of the standard atomic basis sets, leading to faster convergence of computed shielding constants, are described. In the analysis of the correlation effects we concentrate on the hierarchy of ab initio methods, proceeding from the Hartree–Fock approximation to the coupled cluster perturbation theory approach. In addition, we comment on the importance of the relativistic and vibrational corrections and the basic approaches used to incorporate them. The magnitude of different contributions is considered and the accuracy of the total shielding constants is analyzed. The selected illustrative results were obtained primarily for small molecular systems, making the discussed theoretical values suitable for direct comparison with experimental data from gas phase NMR spectroscopy.
Rovibrational and Temperature Effects in Theoretical Studies of NMR Parameters
Authors: Faber Rasmus , Kaminsky Jakub , Sauer Stephan P. A.
Published: February 2016

The demand for high precision calculations of NMR shieldings (or their related values, chemical shifts δ) and spin–spin coupling constants facilitating and supporting detailed interpretations of NMR spectra increases hand in hand with the development of computational techniques and hardware resources. Highly sophisticated calculations including even relativistic effects are nowadays possible for these properties. However, NMR parameters depend not only on molecular structure and environment but also on molecular flexibility and temperature and the apparent success of theoretical predictions for molecular equilibrium geometries creates a demand for zero-point vibrational and temperature corrections. In this chapter we describe briefly the theory behind rovibrational corrections and review then some important contributions to this field.
Relativistic Calculations of Nuclear Magnetic Resonance Parameters
Authors: Repisky Michal , Komorovsky Stanislav , Bast Radovan , Ruud Kenneth
Published: February 2016

Relativistic effects are important for the accurate evaluation of the observables of nuclear magnetic resonance (NMR) spectroscopy, the nuclear magnetic shielding and the indirect spin–spin coupling tensors. Some of the most notable relativistic effects, in particular for light elements in the vicinity of heavy nuclei, are due to spin–orbit effects, an effect difficult to evaluate when starting from a non-relativistic wavefunction. Two- and four-component relativistic methods include spin–orbit effects variationally, and the recent improvements in the computational efficiency of these methods open new opportunities for accurate calculations of NMR parameters also for molecules with heavy elements. We here present an overview of the different approximations that have been introduced for calculating relativistic effects with two- and four-component methods and how these methods can be used to calculate the NMR parameters. We will also give some examples of systems that have been studied computationally with two- and four-component relativistic methods and discuss the importance of relativistic effects on the shielding and indirect spin–spin coupling constants.
High-resolution Spectra in PHIP
Authors: Acosta Rodolfo H. , Prina Ignacio , Buljubasich Lisandro
Published: February 2016

This chapter reviews the recent development of an NMR method to obtain information on site selective hyperpolarized samples by Parahydrogen Induced Polarization (PHIP) where the chemical reaction is carried out at high magnetic fields (PASADENA). The method relies on the acquisition of J-spectra in PHIP, which differ from J-spectra for thermally polarized species due to different evolution in the time domain during application of a Carr–Purcell–Meiboom–Gill (CPMG) sequence. PHIP and thermal polarizations give rise to signals which are centered in spectral positions shifted by half of the spectral width, giving rise to two useful results. On one hand, the antiphase character of PASADENA spectra implies a partial peak cancellation, as J-couplings introduce a splitting in the signal of a few Hz. The acquisition of J-spectra renders line width typically of 0.1 Hz, avoiding cancellation. A second aspect to be considered in PHIP is the suppression of antiphase signals due to overlap with ones steaming from thermal polarization at the same frequency. The frequency discrimination of the method enables the detection of hydrogenation even for very low reaction rates. Thus, the method is referred to as Parahydrogen Discriminated PHIP (PhD-PHIP). Simulations of PhD-PHIP with gas phase NMR are presented.
Flexible cobalt hexacyanoferrate/carbon cloth nanocomposites for H2O2 detection
Authors: Ye Yihan , Zheng Yaolin , Yu Jie , Zhang Yayun , Song Yonghai , Guo Qiaohui , Wang Li , Xu Fugang
Published: February 2016

A flexible nanocomposite of cobalt hexacyanoferrate (CoHCF) and commercial carbon cloth (CC) was prepared by facile electrodeposition of CoHCF on a flexible CC surface.
Crystallinity-dependence of ionic conductivity in the ion pairs of a multi-interactive anion
Authors: Lee Gil Ryeong , Ohtsu Hiroyoshi , Koo Jinyoung , Yakiyama Yumi , Park Moon Jeong , Inoue Daishi , Hashizume Daisuke , Kawano Masaki
Published: February 2016

Sodium and ammonium salts of a multi-interactive molecule possessed different main-structural units, which explains their ion conductivities and stabilities against water.
Fine-tuning halogen bonding properties of diiodine through halogen–halogen charge transfer – extended [Ru(2,2′-bipyridine)(CO)2X2]·I2systems (X = Cl, Br, I)
Authors: Ding Xin , Tuikka Matti J. , Hirva Pipsa , Kukushkin Vadim Yu. , Novikov Alexander S. , Haukka Matti
Published: February 2016

The current paper introduces the use of stable carbonyl containing ruthenium complexes, [Ru(bpy)(CO)2X2] (X = Cl, Br, I), as halogen bond acceptors for a I2halogen bond donor.
Phase transition kinetics and surface binding states of methylammonium lead iodide perovskite
Authors: Rajendra Kumar G. , Dennyson Savariraj A. , Karthick S. N. , Selvam S. , Balamuralitharan B. , Kim Hee-Je , Viswanathan K. K. , Vijaykumar M. , Prabakar Kandasamy
Published: February 2016

We have presented a detailed analysis of the phase transition kinetics and binding energy states of solution processed MAPbI3 thin films prepared at ambient conditions and annealed at different elevated temperatures.
Hydrogen abstraction by photoexcited benzophenone: consequences for DNA photosensitization
Authors: Marazzi Marco , Wibowo Meilani , Gattuso Hugo , Dumont Elise , Roca-Sanjuán Daniel , Monari Antonio
Published: February 2016

We report a computational investigation of the hydrogen abstraction (H-abstraction) induced by triplet benzophenone (3BP) on thymine nucleobase and backbone sugar.
Oxidative coupling of methane over mixed oxide catalysts designed for solid oxide membrane reactors
Authors: Farrell Brittany L. , Linic Suljo
Published: February 2016

In this work, several mixed oxide catalysts for oxidative coupling of methane which could be integrated into a solid oxide membrane reactor are identified and tested.
Nanoparticles-in-concavities as efficient nanocatalysts for carbon dioxide reforming of methane to hydrogen and syngas
Authors: Deng Jie , Chu Wei , Wang Bo , Xu Zhenxin , Yang Wen , Zhao Xiu Song
Published: February 2016

The ceria concavity-loaded Ni nanoparticle catalysts can lead to more active sites and promote CO2dissociative activation and CO desorption, thus enhancing significantly the catalytic performances for methane dry reforming with CO2.
Hexaaluminates: a review of the structure, synthesis and catalytic performance
Authors: Tian M. , Wang X. D. , Zhang T.
Published: February 2016

The structure and catalytic applications of hexaaluminates.
A novel CoP/MoS2-CNTs hybrid catalyst with Pt-like activity for hydrogen evolution
Authors: Pan Yuan , Lin Yan , Liu Yunqi , Liu Chenguang
Published: February 2016

A novel hybrid catalyst with Pt-like activity for the hydrogen evolution reaction is constructed by the in situ growth of CoP on the surface of MoS2 and CNTs.
Antiproliferative activity of a series of cisplatin-based Pt(iv)-acetylamido/carboxylato prodrugs
Authors: Ravera Mauro , Gabano Elisabetta , Zanellato Ilaria , Fregonese Federico , Pelosi Giorgio , Platts James A. , Osella Domenico
Published: February 2016

The synthesis and biological properties of Pt(iv) complexes exhibiting an asymmetric combination of axial acetylamido and carboxylato ligands are reported.
Very high or close to zero thermal expansion by the variation of the Sr/Ba ratio in Ba1−xSrxZn2Si2O7 – solid solutions
Authors: Thieme Christian , Rüssel Christian
Published: February 2016

The compound BaZn2Si2O7 shows a highly positive coefficient of thermal expansion, while replacement of more than 10% of Ba2+ by Sr2+ results in a negative coefficient of thermal expansion.
Enhancing the cycling stability of Na-ion batteries by bonding SnS2ultrafine nanocrystals on amino-functionalized graphene hybrid nanosheets
Authors: Jiang Yong , Wei Min , Feng Jinkui , Ma Yuchen , Xiong Shenglin
Published: February 2016

An integrated composite tin sulfide bonded on an amino-functionalized graphene as a novel anode material for NIBs is reported. Tight contact with SnS2nanocrystals and discharge products on the amino-functionalized graphene interface results in excellent electrochemical performance.
Fish oil diet modulates epididymal and inguinal adipocyte metabolism in mice
Authors: Bargut Thereza Cristina Lonzetti , Souza-Mello Vanessa , Mandarim-de-Lacerda Carlos Alberto , Aguila Marcia Barbosa
Published: February 2016

We aimed to investigate the impact of different high-fat diets containing fish oil on adiposity and white adipose tissue (WAT) function in mice, comparing the effects on epididymal (eWAT) and subcutaneous (sWAT) depots.
Selective removal of copper with polystyrene–1,3-diaminourea chelating resin: synthesis and adsorption studies
Authors: Shen C. , Chang Y. , Fang L. , Min M. , Xiong C. H.
Published: February 2016

In this study, green chloromethylated polystyrene bead–1,3-diaminourea (PS–DU) which was intended to adsorb copper ions was synthesized from chloromethylated polystyrene (PS-Cl) and 1,3-diaminourea (DU).
Novel synergistic photocatalytic degradation of antibiotics and bacteria using V–N doped TiO2 under visible light: the state of nitrogen in V-doped TiO2
Authors: Eswar Neerugatti KrishnaRao , Ramamurthy Praveen C. , Madras Giridhar
Published: February 2016

Interstitial and substitutional nitrogen co-doped in vanadium–TiO2 for simultaneous photocatalytic antibiotic degradation and bacterial inactivation.
Synthesis and photoluminescence of Bi3+,Eu3+ doped CdWO4 phosphors: application of energy level rules of Bi3+ ions
Authors: Wang Lili , Moon Byung Kee , Park Sung Heum , Kim Jung Hwan , Shi Jinsheng , Kim Kwang Ho , Jeong Jung Hyun
Published: February 2016

The excitation at 350 nm in CdWO4:Bi3+ was assigned to be the A excitation band of Bi3+.
Embryonic ZSM-5 zeolites: zeolitic materials with superior catalytic activity in 1,3,5-triisopropylbenzene dealkylation
Authors: Haw Kok-Giap , Goupil Jean-Michel , Gilson Jean-Pierre , Nesterenko Nikolai , Minoux Delphine , Dath Jean-Pierre , Valtchev Valentin
Published: February 2016

Embryonic ZSM-5 zeolites have more accessible microporosity than their zeolite offsprings and are therefore better catalysts to convert bulky molecules.
An efficient synthesis of iminoquinones by a chemoselective domino ortho-hydroxylation/oxidation/imidation sequence of 2-aminoaryl ketones
Authors: Chandrasekar Selvaraj , Sekar Govidasamy
Published: February 2016

An efficient chemoselective domino oxidative homocoupling of 2-aminoaryl ketones in the presence of 2-iodoxybenzoic acid (IBX) for the synthesis of iminoquinone has been developed.
Chelation-assisted CuAAC in star-shaped polymers enables fast self-healing at low temperatures
Authors: Neumann S. , Döhler D. , Ströhl D. , Binder W. H.
Published: February 2016

The achievement of self-healing (SH) under ambient conditions (low temperature, no external input of energy) still presents a significant area of research, and is enabledvia“click”-type crosslinking reactions.
Concurrent modifications of the C-terminus and side ring of thiostrepton and their synergistic effects with respect to improving antibacterial activities
Authors: Wang Shoufeng , Zheng Qingfei , Wang Jianfeng , Chen Dandan , Yu Yunsong , Liu Wen
Published: February 2016

Five new C-terminally methylated TSR derivatives that varied in side-ring structure were obtained via the chemical feeding of quinaldic acid analogs to a double-mutant strain ΔtsrB/T.
Safety evaluation of liposomal nanohybrid cerasomes and their application in the release of 10-hydroxycamptothecin
Authors: Wang Yang , Chen Yan , Zhang Mingzhu , Qu Haijing , Zheng Jian , Pang Qiuying , Yan Xiufeng
Published: February 2016

Cerasomes, a novel type of organic–inorganic liposomal nanohybrid with a silicate surface, has attracted a great deal of attention as a perfect substitute for liposomes due to its good morphological stability.
A facile modification of a polysulphone based anti biofouling anion exchange membrane for microbial fuel cell application
Authors: Elangovan Mahendiravarman , Dharmalingam Sangeetha
Published: February 2016

The present study aims at developing an anti biofouling anion exchange membrane based on quaternized polysulphone having functionalized graphene oxide in proportion.
On the solid-state formation of BaTiO3 nanocrystals from mechanically activated BaCO3 and TiO2 powders: innovative mechanochemical processing, the mechanism involved, and phase and nanostructure evolutions
Authors: Ashiri Rouholah
Published: February 2016

It still remains a challenge for the scientific community to obtain high quality barium titanate nanocrystals using high-energy ball mills while avoiding unwanted (carbonate) by-products. The current work addresses this challenge by developing a new solid-state methodology.
Effect of lanthanum (La3+) doping on the structural and electrical properties of double perovskite Sr2NiMoO6
Authors: Kumar Pravin , Singh Nitish Kumar , Gupta Govind , Singh Prabhakar
Published: February 2016

To study the effect of La3+ doping on structural and electrical properties, a few compositions of the system Sr2−xLaxNiMoO6−δ (x = 0.02, 0.04, 0.06, 0.08, and 0.10) were synthesized via the citrate–nitrate route.
Synthesis of nontoxic Co:CuInS2@ZnS nanocrystals with both fluorescence and room temperature ferromagnetism
Authors: Shen Jin , Wang Chunlei , Xu Shuhong , Cui Yiping
Published: February 2016

Fluorescent and room temperature ferromagnetic bi-functional Co:CuInS2@ZnS NCs were synthesized through controlling the Co doping ratio and ZnS shell thickness.
Cyclopentadienyl iron dicarbonyl (CpFe(CO)2) derivatives as apoptosis-inducing agents
Authors: Poh H. T. , Ho P. C. , Fan W. Y.
Published: February 2016

CpFe(CO)2 complexes kill cancer cells while leaving normal cells unharmed.
One-step facile synthesis of novel β-amino alcohol functionalized carbon dots for the fabrication of a selective copper ion sensing interface based on the biuret reaction
Authors: Wang Xi , Shen Xin , Li Bingzhi , Jiang Guoyi , Zhou Xuemin , Jiang Huijun
Published: February 2016

The detection strategy of β-amino alcohol functionalized carbon dots for Cu2+ based on the biuret reaction.
Bioleaching of fuel-oil ash using Acidithiobacillus thiooxidans in shake flasks and a slurry bubble column bioreactor
Authors: Rastegar Seyed Omid , Mousavi Seyyed Mohammad , Shojaosadati Seyed Abbas , Gu Tingyue
Published: February 2016

This work investigated a bioleaching process to remove V, Ni and Cu from fuel-oil ash (FOA) using Acidithiobacillus thiooxidans.
PEG functionalized selenium nanoparticles as a carrier of crocin to achieve anticancer synergism
Authors: Mary Thottumugathu Ancil , Shanthi Krishnamurthy , Vimala Karuppaiya , Soundarapandian Kannan
Published: February 2016

Schematic representation of crocin extraction from saffron stigmas and possible mechanism of pH based crocin delivery system of PEG-SeNP induced apoptosis in lung cancer cell.
Development of photoactivable glycerol-based coatings containing quercetin for antibacterial applications
Authors: Condat Michael , Babinot Julien , Tomane Somia , Malval Jean-Pierre , Kang Inn-Kyu , Spillebout Faustine , Mazeran Pierre-Emmanuel , Lalevée Jacques , Andalloussi Samir Abbad , Versace Davy-Louis
Published: February 2016

Synthesis of antibacterial coatings derived from glycerol and quercetin for the inhibition of bacteria proliferation.
Design of a strong-base anion exchanger and its adsorption and elution behavior for rhenium(VII)
Authors: Zu Jianhua , Ye Maosong , Wang Puyin , Tang Fangdong , He Linfeng
Published: February 2016

Synthetic route of novel strong-base anion exchanger PS-g-4VP-IE, strong-base anion exchanger reaction with perrhenate.
Magnetic starch nanocomposite as a green heterogeneous support for immobilization of large amounts of copper ions: heterogeneous catalyst for click synthesis of 1,2,3-triazoles
Authors: Pourjavadi Ali , Motamedi Anahita , Hosseini Seyed Hassan , Nazari Mojtaba
Published: February 2016

A new magnetic heterogeneous copper catalyst was prepared by immobilization of copper ions onto a cross-linked polymeric nanocomposite composed of starch grafted polyacrylamide and functionalized Fe3O4 magnetic nanoparticles.
Production of clinoptilolite nanorods by glow discharge plasma technique for heterogeneous catalytic ozonation of nalidixic acid
Authors: Khataee Alireza , Rad Tannaz Sadeghi , Fathinia Mehrangiz , Joo Sang Woo
Published: February 2016

This study investigates nalidixic acid degradationviaheterogeneous catalytic ozonation using clinoptilolite nanorods (CNs) as a novel nanocatalyst.
Controlled synthesis of pyrochlore Pr2Sn2O7 nanospheres with enhanced gas sensing performance
Authors: Liu Qi , Xu Miao , Low Ze-Xian , Zhang Wen , Tao Feng , Liu Feng , Liu Ning
Published: February 2016

Uniform pyrochlore Pr2Sn2O7 nanospheres with the diameters of 20–50 nm were synthesized through a simple solvothermal route and the enhanced gas sensing performances of Pr2Sn2O7 nanospheres could be attributed to the unique mesoporous nanospheres.
Wool deconstruction using a benign eutectic melt
Authors: Moore Katherine E. , Mangos Daniel N. , Slattery Ashley D. , Raston Colin L. , Boulos Ramiz A.
Published: February 2016

Wool fibre is deconstructed in a facile ‘top down’ fabrication process into functional, nano-dimensional α-keratin chains using a benign choline chloride-urea deep eutectic solvent (DES) melt.
Enhanced photocatalytic activity of a hollow TiO2–Au–TiO2sandwich structured nanocomposite
Authors: Ding Qianqian , Zhang Yunxia , Wang Guozhong , Zhou Hongjian , Zhang Haimin
Published: February 2016

The hollow mesoporous TiO2–Au–TiO2nanospheres with stability, large specific surface area can enhance visible-light-induced photocatalytic activity.
Hybrid scaffolding strategy for dermal tissue reconstruction: a bioactive glass/chitosan/silk fibroin composite
Authors: Li Danrong , Jiao Genlong , Zhang Wu , Chen Xiaofeng , Ning Ruijian , Du Chang
Published: February 2016

Regeneration of deep burn wounds is a very complex process that strongly relies on the tissue response between the dermal substitute and the newly-formed dermis.
A hybrid organic–inorganic layered TiO2 based nanocomposite for sunlight photocatalysis
Authors: Benavente Eglantina , Maldonado Carlos , Devis Sindy , Diaz Leslie , Lozano Harold , Sotomayor-Torres Clivia , González Guillermo
Published: February 2016

A novel hybrid nanocomposite constituted of single TiO2 nanosheets sandwiched between stearic acid self-assembled monolayers was synthesized and tested in the photodegradation of methylene blue under sunlight.
Supramolecular hexagonal nano tubes assembled by vanadium diamine complexes with thiogermanates
Authors: Qian Li-Wen , Zhao Xiao-Wei , Su Hu-Chao , Bian Guo-Qing , Zhu Qin-Yu , Dai Jie
Published: February 2016

A supramolecular hexagonal nano tube is characterized, which is assembled by oxo-vanadium thiogermanate in a sulfur–diamine reduction system.
Copper-catalysed synthesis of trifluoromethyl(hetero)arenes from di(hetero)aryl-λ3-iodanes
Authors: Pandey Vinay Kumar , Anbarasan Pazhamalai
Published: February 2016

Efficient regioselective copper-catalyzed trifluoromethylation of symmetrical and unsymmetrical diaryl-λ3-iodanes have been achieved for the synthesis of trifluoromethyl(hetero)arenes in good yield.
Extraction of sporopollenin exine capsules from sunflower pollen grains
Authors: Mundargi Raghavendra C. , Potroz Michael G. , Park Jae Hyeon , Seo Jeongeun , Lee Jae Ho , Cho Nam-Joon
Published: February 2016

A simple extraction process was developed to isolate sunflower sporopollenin exine capsules (SECs). The sunflower SECs holds significant potential as biomaterial for applications in drug delivery, cosmetics, and food technology.
PEI–folic acid modified carbon nanodots for cancer cell-targeted delivery and two-photon excitation imaging
Authors: Wang Jing , Liu Jun
Published: February 2016

PET–folic acid coated carbon nanodots (CDots) as the targeting fluorescence imaging probe agents. Folic acid (FA) was used as the targeting ligand to enhance the CDots' binding capability and penetration into the target cancer cells.
Work function-tunable transparent electrodes based on all graphene-based materials for organic–graphene photodetectors
Authors: Ji Seulgi , Kim Seong Jun , Song Wooseok , Myung Sung , Heo Jungseok , Lim Jongsun , An Ki-Seok , Lee Sun Sook
Published: February 2016

A facile method was developed for the doping of graphene nanosheets grown via chemical vapor deposition (CVD) for all graphene-based organic hybrid devices.
Decontamination of methylene blue from aqueous solution by magnetic chitosan lignosulfonate grafted with graphene oxide: effects of environmental conditions and surfactant
Authors: Zeng Wei , Liu Yun-guo , Hu Xin-jiang , Liu Shao-bo , Zeng Guang-ming , Zheng Bo-hong , Jiang Lu-hua , Guo Fang-ying , Ding Yang , Xu Yan
Published: February 2016

In this study, magnetic chitosan lignosulfonate grafted with graphene oxide (MCLS/GO) as an innovative adsorbent was prepared successfully through a hydrothermal reaction.
Photo-immobilization of bone morphogenic protein 2 on PLGA/HA nanocomposites to enhance the osteogenesis of adipose-derived stem cells
Authors: Gao Tianlin , Cui Weiwei , Wang Zongliang , Wang Yu , Liu Ya , Malliappan Ponnurengam Sivakumar , Ito Yoshihiro , Zhang Peibiao
Published: February 2016

Poly(lactide-co-glycolide) and nano-hydroxyapatite composites are surface-modified with BMP-2 via photo-reactive gelatin to make the composites exhibit excellent bioactivities for the adhesion, proliferation and osteogenic differentiation of ADSCs.
Zeolite-derived hybrid materials with adjustable organic pillars
Authors: Opanasenko Maksym , Shamzhy Mariya , Yu Fengjiao , Zhou Wuzong , Morris Russell E. , Čejka Jiří
Published: February 2016

Porous organic–inorganic materials with tunable textural characteristics were synthesized using the top-down process by intercalating silsesquioxanes and polyhedral oligomeric siloxanes of different types between crystalline zeolite-derived layers.
Towards a general ruthenium-catalyzed hydrogenation of secondary and tertiary amides to amines
Authors: Cabrero-Antonino Jose R. , Alberico Elisabetta , Junge Kathrin , Junge Henrik , Beller Matthias
Published: February 2016

[Ru(acac)3]/Triphos in combination with Yb(OTf)3 constitutes an improved catalyst system for the hydrogenation of aliphatic and aromatic secondary and tertiary amides.
Fatty acids' double role in the prebiotic formation of a hydrophobic dipeptide
Authors: Murillo-Sánchez Sara , Beaufils Damien , González Mañas Juan Manuel , Pascal Robert , Ruiz-Mirazo Kepa
Published: February 2016

Fatty acids, hypothetical components of protocell membranes, are proved to enhance the prebiotic formation of a hydrophobic peptide when organized in supramolecular assemblies.
Ring-fusion as a perylenediimide dimer design concept for high-performance non-fullerene organic photovoltaic acceptors
Authors: Hartnett Patrick E. , Matte H. S. S. Ramakrishna , Eastham Nicholas D. , Jackson Nicholas E. , Wu Yilei , Chen Lin X. , Ratner Mark A. , Chang Robert P. H. , Hersam Mark C. , Wasielewski Michael R. , Marks Tobin J.
Published: February 2016

A series of perylenediimide (PDI) dimers are evaluated as acceptors for organic photovoltaic (OPV) cells.
Wetting and cavitation pathways on nanodecorated surfaces
Authors: Amabili Matteo , Lisi Emanuele , Giacomello Alberto , Casciola Carlo Massimo
Published: February 2016

Rare event methods combined with molecular dynamics and macroscopic calculations reveal multiple pathways for the breakdown of the superhydrophobic Cassie state through wetting or cavitation.
Oxygen evolution reaction electrocatalysis on SrIrO3 grown using molecular beam epitaxy
Authors: Tang Runbang , Nie Yuefeng , Kawasaki Jason K. , Kuo Ding-Yuan , Petretto Guido , Hautier Geoffroy , Rignanese Gian-Marco , Shen Kyle M. , Schlom Darrell G. , Suntivich Jin
Published: February 2016

Electrochemical generation of oxygen via the oxygen evolution reaction (OER) is a key enabling step for many air-breathing electrochemical energy storage devices.
Cell response on the biomimetic scaffold of silicon nano- and micro-topography
Authors: Yang Shih-Ping , Wen Hsiang-Sheng , Lee Tzer-Min , Lui Truan-Sheng
Published: February 2016

Silicon scaffolds were synthesized in a low-pressure furnace via a vapor–liquid–solid (VLS) mechanism.
Calculation of dopant solubilities and phase diagrams of X–Pb–Se (X = Br, Na) limited to defects with localized charge
Authors: Bajaj Saurabh , Wang Heng , Doak Jeff W. , Wolverton Chris , Jeffrey Snyder G.
Published: February 2016

Performing thermodynamic calculations using only the expected charge states, excluding others, enables accurate prediction of experimentally measured doping efficiencies and phase diagrams.
Analysis of bacteria using zero volt paper spray
Authors: Wei Pu , Bag Soumabha , Pulliam Christopher J. , Snyder Dalton T. , Pielak Rafal M. , Cooks R. Graham
Published: February 2016

The application of zero volt paper spray to the discrimination between species of bacteria is demonstrated here.
A novel ascorbic acid electrochemical sensor based on spherical MOF-5 arrayed on a three-dimensional porous carbon electrode
Authors: Song Yonggui , Gong Couchong , Su Dan , Shen Yuan , Song Yonghai , Wang Li
Published: February 2016

The MOF-5 microstructures supported by three-dimensional kenaf stem-derived porous carbon composites were constructedviausing a simple one-step method for ascorbic acid sensing.
Nanoscale covalent organic frameworks as smart carriers for drug delivery
Authors: Bai Linyi , Phua Soo Zeng Fiona , Lim Wei Qi , Jana Avijit , Luo Zhong , Tham Huijun Phoebe , Zhao Lingzhi , Gao Qiang , Zhao Yanli
Published: February 2016

Two nanoscale covalent organic frameworks as drug carriers with good biocompatibility were developed, showing high drug loading capacity and sustained release in vitro.
Correction: Recent advances in transition metal phosphide nanomaterials: synthesis and applications in hydrogen evolution reaction
Authors: Shi Yanmei , Zhang Bin
Published: February 2016

Correction for ‘Recent advances in transition metal phosphide nanomaterials: synthesis and applications in hydrogen evolution reaction’ by Yanmei Shi et al., Chem. Soc. Rev., 2016, DOI: 10.1039/c5cs00434a.
A series of new lanthanide fumarates displaying three types of 3-D frameworks
Authors: Tan Xiao-Feng , Zhou Jian , Fu Lianshe , Xiao Hong-Ping , Zou Hua-Hong , Tang Qiuling
Published: February 2016

A series of 3-D new lanthanide fumarates obtained by hydrothermal reaction can be classified into three types, according to the crystal structures, which are related to lanthanide contraction.
One-pot multienzyme (OPME) systems for chemoenzymatic synthesis of carbohydrates
Authors: Yu Hai , Chen Xi
Published: February 2016

OPME systems each containing a glycosyltransferase and related sugar activation (SA) enzymes are efficient for synthesizing mammalian carbohydrates and derivatives.
The stereoselectivities of tributyltin hydride-mediated reductions of 5-bromo-d-glucuronides tol-iduronides are dependent on the anomeric substituent: syntheses and DFT calculations
Authors: Mohamed Shifaza , Krenske Elizabeth H. , Ferro Vito
Published: February 2016

Reduction of a 5-C-bromo-d-glucuronyl β-fluoride with tributyltin hydride gives exclusively thel-ido product. The selectivity is traced to a transition state gauche effect and an Sn–F interaction.
Mechanism, catalysis and predictions of 1,3,2-diazaphospholenes: theoretical insight into highly polarized P–X bonds
Authors: Liu Liu Leo , Wu Yile , Chen Peng , Chan Chinglin , Xu Ji , Zhu Jun , Zhao Yufen
Published: February 2016

1,3,2-Diazaphospholene-based compounds 2 with two electron donor amino groups on the heterocyclic skeleton, featuring an extremely polarized and weak P–X bond (X = H, CCMe, NMe2, PMe2 and SMe), are predicted to have a useful catalytic ability.
Experimental (FT-IR and FT-Raman) and spectroscopic investigations, electronic properties and conformational analysis by PES scan on 2-methoxy-5-nitrophenol and 2-methoxy-4-methylphenol
Authors: Meenakshi R.
Published: February 2016

A complete vibrational and molecular structure analysis is performed based on the quantum mechanical approach by HF and DFT calculations.
Geometry-based control of instability patterns in cellular soft matter
Authors: Janbaz Shahram , Weinans Harrie , Zadpoor Amir A.
Published: February 2016

Rationally designing of geometrical features can control the functionality of cellular soft matter.
An innovation for development of Erlenmeyer–Plöchl reaction and synthesis of AT-130 analogous: a new application of continuous-flow method
Authors: Shafiee Behnaz , Hadian Laleh , Khosropour Ahmad R.
Published: February 2016

The first micro-flow Erlenmeyer–Plöchl azlactone reaction and synthesis of N-benzoylglycine carbamide were established.
Structure and redshift of Ce3+ emission in anisotropically expanded garnet phosphor MgY2Al4SiO12:Ce3+
Authors: Pan Zaifa , Li Weiqiang , Xu Yu , Hu Qingsong , Zheng Yifan
Published: February 2016

An overall compression with anisotropic expansion of the Ce3+ local environment resulted from incorporating Mg2+ into the Y3+ site. Insight into the crystal field splitting and the Stokes shift is given to interpret the Ce3+ emission redshift.
Extraction of an active enzyme by self-buffering ionic liquids: a green medium for enzymatic research
Authors: Gupta Bhupender S. , Taha Mohamed , Lee Ming-Jer
Published: February 2016

The extraction of a model enzyme α-chymotrypsin in its active conformation from an aqueous solution by using new biocompatible and self-buffering Good's buffer ionic liquids-based aqueous biphasic systemsis demonstrated.
Novel three-dimensional, conducting, biocompatible, porous, and elastic polyaniline-based scaffolds for regenerative therapies
Authors: Sarvari Raana , Massoumi Bakhshali , Jaymand Mehdi , Beygi-Khosrowshahi Younes , Abdollahi Mahdi
Published: February 2016

Fabrication of two novel three-dimensional, conducting, biocompatible, porous, and elastic scaffolds composed of hyperbranched aliphatic polyesters, polyaniline, and poly(ε-caprolactone) for tissue engineering applications.
A new microwave-assisted thionation-heterocyclization process leading to benzo[c]thiophene-1(3H)-thione and 1H-isothiochromene-1-thione derivatives
Authors: Giofrè Salvatore V. , Romeo Roberto , Mancuso Raffaella , Cicero Nicola , Corriero Nicola , Chiacchio Ugo , Romeo Giovanni , Gabriele Bartolo
Published: February 2016

The first example of a MW-assisted tandem thionation/S-cyclization process, leading to benzothiophenethione and isothiochromenethione derivatives, is reported.
PbSe quantum dot films with enhanced electron mobility employed in hybrid polymer/nanocrystal solar cells
Authors: Zhang Xiaoyu , Zhang Yu , Wu Hua , Yan Long , Wang Zhenguang , Zhao Jun , Yu William W. , Rogach Andrey L.
Published: February 2016

We explore two strategies to improve the performance of hybrid solar cells fabricated using poly(3-hexylthiophene) (P3HT) and colloidal PbSe nanocrystals, which have reached a 1 sun power conversion efficiency of 2.9%.
Design, synthesis and evaluation of benzenesulfonamide-substituted 1,5-diarylpyrazoles containing phenylacetohydrazide derivatives as COX-1/COX-2 agents against solid tumors
Authors: Lu Xiao-Yuan , Wang Zhong-Chang , Wei Ting , Yan Xiao-Qiang , Wang Peng-Fei , Zhu Hai-Liang
Published: February 2016

Novel benzenesulfonamide-substituted 1,5-diarylpyrazoles containing phenylacetohydrazide derivatives have been synthesized. Among them, 48 showed best antiproliferative activity against A549 cells and was evaluated as a selective COX-2 inhibitor.
Correction: A crystalline sponge based on dispersive forces suitable for X-ray structure determination of included molecular guests
Authors: Sanna Elena , Escudero-Adán Eduardo C. , Bauzá Antonio , Ballester Pablo , Frontera Antonio , Rotger Carmen , Costa Antonio
Published: February 2016

Correction for ‘A crystalline sponge based on dispersive forces suitable for X-ray structure determination of included molecular guests’ by Elena Sanna et al., Chem. Sci., 2015, 6, 5466–5472.
Flexible low-grade energy utilization devices based on high-performance thermoelectric polyaniline/tellurium nanorod hybrid films
Authors: Wang Y. , Zhang S. M. , Deng Y.
Published: February 2016

Solution based polymer thermoelectric generation technologies provide a low-cost and eco-friendly means of direct energy conversion from low-grade heat to electricity.
Correction: Tetraaryl pyrenes: photophysical properties, computational studies, crystal structures, and application in OLEDs
Authors: El-Assaad Tarek H. , Auer Manuel , Castañeda Raul , Hallal Kassem M. , Jradi Fadi M. , Mosca Lorenzo , Khnayzer Rony S. , Patra Digambara , Timofeeva Tatiana V. , Brédas Jean-Luc , List-Kratochvil Emil J. W. , Wex Brigitte , Kaafarani Bilal R.
Published: February 2016

Correction for ‘Tetraaryl pyrenes: photophysical properties, computational studies, crystal structures, and application in OLEDs' by Tarek H. El-Assaad et al., J. Mater. Chem. C, 2016, DOI: 10.1039/c5tc02849c.
New photosensitizers for photodynamic therapy
Authors: Abrahamse Heidi , Hamblin Michael R.
Published: February 2016

Photodynamic therapy (PDT) was discovered more than 100 years ago, and has since become a well-studied therapy for cancer and various non-malignant diseases including infections. PDT uses photosensitizers (PSs, non-toxic dyes) that are activated by absorption of visible light to initially form the excited singlet state, followed by transition to the long-lived excited triplet state. This triplet state can undergo photochemical reactions in the presence of oxygen to form reactive oxygen species (including singlet oxygen) that can destroy cancer cells, pathogenic microbes and unwanted tissue. The dual-specificity of PDT relies on accumulation of the PS in diseased tissue and also on localized light delivery. Tetrapyrrole structures such as porphyrins, chlorins, bacteriochlorins and phthalocyanines with appropriate functionalization have been widely investigated in PDT, and several compounds have received clinical approval. Other molecular structures including the synthetic dyes classes as phenothiazinium, squaraine and BODIPY (boron-dipyrromethene), transition metal complexes, and natural products such as hypericin, riboflavin and curcumin have been investigated. Targeted PDT uses PSs conjugated to antibodies, peptides, proteins and other ligands with specific cellular receptors. Nanotechnology has made a significant contribution to PDT, giving rise to approaches such as nanoparticle delivery, fullerene-based PSs, titania photocatalysis, and the use of upconverting nanoparticles to increase light penetration into tissue. Future directions include photochemical internalization, genetically encoded protein PSs, theranostics, two-photon absorption PDT, and sonodynamic therapy using ultrasound.
Phosphatidylinositol 3,5-bisphosphate: regulation of cellular events in space and time
Authors: Jin Natsuko , Lang Michael J. , Weisman Lois S.
Published: February 2016

Phosphorylated phosphatidylinositol lipids are crucial for most eukaryotes and have diverse cellular functions. The low-abundance signalling lipid phosphatidylinositol 3,5-bisphosphate [PI(3,5)P2] is critical for cellular homoeostasis and adaptation to stimuli. A large complex of proteins that includes the lipid kinase Fab1–PIKfyve, dynamically regulates the levels of PI(3,5)P2. Deficiencies in PI(3,5)P2 are linked to some human diseases, especially those of the nervous system. Future studies will probably determine new, undiscovered regulatory roles of PI(3,5)P2, as well as uncover mechanistic insights into how PI(3,5)P2 contributes to normal human physiology.
The reaction mechanism of retaining glycosyltransferases
Authors: Ardèvol Albert , Iglesias-Fernández Javier , Rojas-Cervellera Víctor , Rovira Carme
Published: February 2016

The catalytic mechanism of retaining glycosyltransferases (ret-GTs) remains a controversial issue in glycobiology. By analogy to the well-established mechanism of retaining glycosidases, it was first suggested that ret-GTs follow a double-displacement mechanism. However, only family 6 GTs exhibit a putative nucleophile protein residue properly located in the active site to participate in catalysis, prompting some authors to suggest an unusual single-displacement mechanism [named as front-face or SNi (substitution nucleophilic internal)-like]. This mechanism has now received strong support, from both experiment and theory, for several GT families except family 6, for which a double-displacement reaction is predicted. In the last few years, we have uncovered the molecular mechanisms of several retaining GTs by means of quantum mechanics/molecular mechanics (QM/MM) metadynamics simulations, which we overview in the present work.
The amyloid precursor protein (APP) binds the PIKfyve complex and modulates its function
Authors: Currinn Heather , Wassmer Thomas
Published: February 2016

Phosphoinositides are important components of eukaryotic membranes that are required for multiple forms of membrane dynamics. Phosphoinositides are involved in defining membrane identity, mediate cell signalling and control membrane trafficking events. Due to their pivotal role in membrane dynamics, phosphoinositide de-regulation contributes to various human diseases. In this review, we will focus on the newly emerging regulation of the PIKfyve complex, a phosphoinositide kinase that converts the endosomal phosphatidylinositol-3-phosphate [PI(3)P] to phosphatidylinositol-3,5-bisphosphate [PI(3,5)P2)], a low abundance phosphoinositide of outstanding importance for neuronal integrity and function. Loss of PIKfyve function is well known to result in neurodegeneration in both mouse models and human patients. Our recent work has surprisingly identified the amyloid precursor protein (APP), the central molecule in Alzheimer's disease aetiology, as a novel interaction partner of a subunit of the PIKfyve complex, Vac14. Furthermore, it has been shown that APP modulates PIKfyve function and PI(3,5)P2 dynamics, suggesting that the APP gene family functions as regulator of PI(3,5)P2 metabolism. The recent advances discussed in this review suggest a novel, unexpected, β-amyloid-independent mechanism for neurodegeneration in Alzheimer's disease.
Xylan decoration patterns and the plant secondary cell wall molecular architecture
Authors: Busse-Wicher Marta , Grantham Nicholas J. , Lyczakowski Jan J. , Nikolovski Nino , Dupree Paul
Published: February 2016

The molecular architecture of plant secondary cell walls is still not resolved. There are several proposed structures for cellulose fibrils, the main component of plant cell walls and the conformation of other molecules is even less well known. Glucuronic acid (GlcA) substitution of xylan (GUX) enzymes, in CAZy family glycosyl transferase (GT)8, decorate the xylan backbone with various specific patterns of GlcA. It was recently discovered that dicot xylan has a domain with the side chain decorations distributed on every second unit of the backbone (xylose). If the xylan backbone folds in a similar way to glucan chains in cellulose (2-fold helix), this kind of arrangement may allow the undecorated side of the xylan chain to hydrogen bond with the hydrophilic surface of cellulose microfibrils. MD simulations suggest that such interactions are energetically stable. We discuss the possible role of this xylan decoration pattern in building of the plant cell wall.
Towards pharmacological intervention in inositol pyrophosphate signalling
Authors: Shears Stephen B.
Published: February 2016

To help define the molecular basis of cellular signalling cascades, and their biological functions, there is considerable value in utilizing a high-quality chemical ‘probe’ that has a well-defined interaction with a specific cellular protein. Such reagents include inhibitors of protein kinases and small molecule kinases, as well as mimics or antagonists of intracellular signals. The purpose of this review is to consider recent progress and promising future directions for the development of novel molecules that can interrogate and manipulate the cellular actions of inositol pyrophosphates (PP-IPs)–a specialized, ‘energetic’ group of cell-signalling molecules in which multiple phosphate and diphosphate groups are crammed around a cyclohexane polyol scaffold.