bluuebunny/crossref_metadata_2025 huggingface dataset:
Developing a combined strategy for monitoring the progress of aptamer selection
Authors: Luo Zhaofeng , He Lei , Wang Jinjun , Fang Xiaona , Zhang Liyun
Published: July 2017

A combined method, AC-MCA, was developed to monitor the convergence of the aptamer species during SELEX progress.
Intracavity folding of a perylene dye affords a high-affinity complex with cucurbit[8]uril
Authors: Aryal Gyan H. , Assaf Khaleel I. , Hunter Kenneth W. , Nau Werner M. , Huang Liming
Published: July 2017

We have designed a fluorescent perylene dye with two aromatic units for intracavity folding to afford a high-affinity complex with cucurbit[8]uril. The high affinity allows the complex to act as a fluorescent probe for detection of strong binding guests with nanomolar sensitivity.
Organic dispersions of graphene oxide with arbitrary concentrations and improved chemical stability
Authors: Du Wencheng , Wu Mingmao , Zhang Miao , Xu Guochuang , Gao Tiantian , Qian Liu , Yu Xiaowen , Chi Fengyao , Li Chun , Shi Gaoquan
Published: July 2017

Graphene oxide (GO) can disperse in pure organic solvents as readily as in water and shows improved chemical stability.
Selective α-arylation of α,β-unsaturated imides mediated by a visible light photoredox catalyst
Authors: Ando Yuki , Kamatsuka Takuto , Shinokubo Hiroshi , Miyake Yoshihiro
Published: July 2017

Visible light-mediated α-arylation of α,β-unsaturated imides is achieved via aminium radicals generated from diarylalkylamines using a photoredox catalyst.
Reversible photoreduction of Cu(ii)–coumarin metal–organic polyhedra
Authors: Bae Jaeyeon , Baek Kangkyun , Yuan Daqiang , Kim Wooram , Kim Kimoon , Zhou Hong-Cai , Park Jinhee
Published: July 2017

Controlled reduction of Cu2+ to Cu+/Cu0 can be achieved by judicious ligand design in optically responsive metal–organic polyhedra systems.
Asymmetric alkylation of remote C(sp3)–H bonds by combining proton-coupled electron transfer with chiral Lewis acid catalysis
Authors: Yuan Wei , Zhou Zijun , Gong Lei , Meggers Eric
Published: July 2017

The catalytic asymmetric alkylation of the remote, unactivated δ-position of N-alkyl amides was enabled by the combination of visible-light-induced proton-coupled electron transfer, 1,5-hydrogen atom transfer, and chiral Lewis acid catalysis.
Chiral phosphoric acid-catalyzed desymmetrizative glycosylation of 2-deoxystreptamine and its application to aminoglycoside synthesis
Authors: Lee Jeonghyo , Borovika Alina , Khomutnyk Yaroslav , Nagorny Pavel
Published: July 2017

This work describes chiral phosphoric acid (CPA)-catalyzed desymmetrizative glycosylation ofmeso-diol derived from 2-deoxystreptamine.
Solid-phase helicase dependent amplification and electrochemical detection of Salmonella on highly stable oligonucleotide-modified ITO electrodes
Authors: Barreda-García S. , Miranda-Castro R. , de-los-Santos-Álvarez N. , Miranda-Ordieres A. J. , Lobo-Castañón M. J.
Published: July 2017

A broadly applicable ITO platform useful for genomic DNA quantification with detectability comparable to PCR and excellent thermal and storage stability is reported.
Triplet state CPL active helicene–dithiolene platinum bipyridine complexes
Authors: Biet Thomas , Cauchy Thomas , Sun Qinchao , Ding Jie , Hauser Andreas , Oulevey Patric , Bürgi Thomas , Jacquemin Denis , Vanthuyne Nicolas , Crassous Jeanne , Avarvari Narcis
Published: July 2017

The first chiral platinum dithiolene 2,2′-bipyridine complexes containing enantiopure [6]helicene-dithiolate ligands show CPL activity.
Redox-controlled self-inclusion of a lasso-type pseudo[1]rotaxane
Authors: Schröder Hendrik V. , Wollschläger Jan M. , Schalley Christoph A.
Published: July 2017

The self-inclusion of a tetrathiafulvalene-containing lasso-type pseudo[1]rotaxane can be switched as demonstrated by electrochemistry and ion mobility mass spectrometry.
Alkali and alkaline earth metal ion binding by a foldamer capsule: selective recognition of magnesium hydrate
Authors: Mateus Pedro , Wicher Barbara , Ferrand Yann , Huc Ivan
Published: July 2017

A foldamer capsule selectively recognizes some metal ions solely through second-sphere coordination.
Organic NLO material with H-bonded 1D helical self-assembly: synthesis, X-ray crystal structure, DFT calculations, SHG measurements and thermal studies of (5Z,6E)-1,10-phenanthroline-5,6-dione dioxime
Authors: Irudaya Jothi A. , Alexander V.
Published: July 2017

The role of H-bonding in the self-assembly of (5Z,6E)-1,10-phenanthroline-5,6-dione dioxime into a 1D helix and its SHG efficiency are reported.
Horizontally and vertically aligned growth of strained MoS2 layers with dissimilar wetting and catalytic behaviors
Authors: Kumar Pawan , Viswanath B.
Published: July 2017

We report the chemical vapor deposition (CVD) based growth of aligned MoS2 two-dimensional (2D) nanostructures and their wetting and catalytic behaviors.
Exploring binding preferences in co-crystals of conformationally flexible multitopic ligands
Authors: Krueger Erika L. , Sinha Abhijeet S. , Desper John , Aakeröy Christer B.
Published: July 2017

A series of conformationally flexible, bipyridine-based ligands were co-crystallized with nine aliphatic dicarboxylic acids of varying carbon chain lengths.
Materials space of solid-state electrolytes: unraveling chemical composition–structure–ionic conductivity relationships in garnet-type metal oxides using cheminformatics virtual screening approaches
Authors: Kireeva Natalia , Pervov Vladislav S.
Published: July 2017

Several candidate garnet-related compounds have been recommended for synthesis as potential materials for solid-state electrolytes.
X-ray spectroscopy on the active ion in laser crystals
Authors: Miedema P. S. , Mitzner R. , Ganschow S. , Föhlisch A. , Beye M.
Published: July 2017

X-ray absorption and (resonant) emission spectroscopies combined measure the differences in crystal field parameters for the ground and core-excited states.
On the shuttling mechanism of a chlorine atom in a chloroaluminum phthalocyanine based molecular switch
Authors: Song Huanjun , Fu Cenfeng , Li Na , Zhu Hao , Peng Zhantao , Zhao Wenhui , Dai Jingxin , Xing Lingbo , Huang Zhichao , Chen Wei , Wang Yongfeng , Yang Jinlong , Wu Kai
Published: July 2017

A ClAlPc-based molecular switch works via the mechanism in which Cl is squeezed in between Al and an inner N-containing ring.
Investigating synergistic interactions of group 4, 5 and 6 metals with gold nanoparticles for the catalysis of the electrochemical hydrogen evolution reaction
Authors: Joshi Ubisha , Malkhandi Souradip , Siang Yeo Boon
Published: July 2017

An investigation of the catalysis of the electrochemical hydrogen evolution reaction (HER, 2H+ + 2e− → H2) in aqueous 0.5 M H2SO4 electrolyte using composites consisting of gold nanoparticles (AuNP), carbon (Black Pearl 2000) and group 4, 5, and 6 metals is presented.
Circularly polarized laser emission in optically active organic dye solutions
Authors: Cerdán Luis , Moreno Florencio , Johnson Mizuki , Muller Gilles , de la Moya Santiago , García-Moreno Inmaculada
Published: July 2017

Combining optical activity and laser induced dynamic birefringence enables enhancing the generation of circularly polarized laser emission in achiral dyes.
Distinct solvent- and temperature-dependent packing arrangements of anti-parallel β-sheet polyalanines studied with solid-state13C NMR and MD simulation
Authors: Kametani Shunsuke , Tasei Yugo , Nishimura Akio , Asakura Tetsuo
Published: July 2017

Change from rectangular arrangement to staggered arrangement of (Ala)6by heat treatment.
Highly-dispersed TiO2nanoparticles with abundant active sites induced by surfactants as a prominent substrate for SERS: charge transfer contribution
Authors: Yang Libin , Yin Di , Shen Yu , Yang Ming , Li Xiuling , Han Xiaoxia , Jiang Xin , Zhao Bing
Published: July 2017

Highly-dispersed TiO2with abundant surface oxygen vacancies was presented as an effective substrate for charge-transfer-induced SERS.
Sensitization of NIR luminescence of Yb3+ by Zn2+ chromophores in heterometallic complexes with a bridging Schiff-base ligand
Authors: Pushkarev Anatoly P. , Balashova Tatyana V. , Kukinov Andrey A. , Arsenyev Maxim V. , Yablonskiy Artem N. , Kryzhkov Denis I. , Andreev Boris A. , Rumyantcev Roman V. , Fukin Georgy K. , Bochkarev Mikhail N.
Published: July 2017

Herein, heterometallic complexes containing a bridging Schiff-base ligand (H2L = N,N′-bis(3-methoxy salicylidene) phenylene-1,2-diamine) were synthesized.
Bora-amidinate as a cooperative ligand in group 2 metal catalysis
Authors: Freitag Benjamin , Fischer Christian A. , Penafiel Johanne , Ballmann Gerd , Elsen Holger , Färber Christian , Piesik Dirk F. , Harder Sjoerd
Published: July 2017

Syntheses and crystal structures of the monomeric bora-amidinate (bam) complexesDIPPNBN-Mg·(THF)3andDIPPNBN-Ca·(THF)4are presented;DIPPNBN = HB[N(2,6-iPr2-C6H3)]2.
Thorium copper phosphides: more diverse metal–phosphorus and phosphorus–phosphorus interactions than U analogues
Authors: Jin Geng Bang , Malliakas Christos D. , Lin Jian
Published: July 2017

Three new thorium phosphides synthesized through CuI-mediated solid-state reactions exhibit more diverse ion–ion interactions than those in U pnictides.
Toward a reverse hierarchy of halogen bonding between bromine and iodine
Authors: Aubert Emmanuel , Espinosa Enrique , Nicolas Irène , Jeannin Olivier , Fourmigué Marc
Published: July 2017

We compare here the halogen bond characteristics of bimolecular adducts involving eitherN-bromo- orN-iodosaccharin as strong halogen bond donors, with 4-picoline as a common XB acceptor. In the NBSac·Pic system, the bromine atom of NBSac is displaced toward the picoline, almost at a median position between the two nitrogen atoms, NSacand N′Pic, with NSac⋯Br and Br⋯N′Picdistances at 2.073(6) and 2.098(6) Å respectively. This extreme situation contrasts with the analogous iodine derivative, NISac·Pic, where the NSac–I and I⋯N′Picdistances amount to 2.223(4) and 2.301(4) Å respectively. Periodic DFT calculations, and molecular calculations of adducts (PBEPBE-D2 aug-cc-pVTZ) either at the experimental frozen geometry or with optimization of the halogen position, indicate a more important degree of covalency (i.e.shared-shell character) in the adduct formed with the bromine atom. A stronger charge transfer to the picoline is also found for the bromine (+0.27 |e|) than for the iodine (+0.18 |e|) system. This inversion of halogen bond strength between I and Br finds its origin in the strong covalent character of the interaction in these adducts, in line with the strength of covalent N–Br and N–I bonds. Detailed characterization of the critical points (CPs) of theL(r) = −∇2ρ(r) function along bonding directions has permitted the adducts to be distinguished and they can be respectively described as “neutral” NISac/Pic and “intermediate” NSac/Br/Pic, the latter with Br being close to formal equivalent NSac⋯Br and Br⋯N′Picinteractions but still more associated to the XB donor than to the picoline, as indicated by the topological and energetic properties of theρ(r) function at the bond critical points (BCPs).
Sustainable functionalization of cellulose and starch with diallyl carbonate in ionic liquids
Authors: Söyler Zafer , Meier Michael A. R.
Published: July 2017

A functional and environmentally benign alkoxycarbonylation reagent, diallyl carbonate (DAC), was employed for the sustainable and catalyst-free allyloxycarbonylation of cellulose under homogenous conditions using 1-butyl-3-methylimidazolium chloride (BMIMCI) as a solvent.
Elemental analysis of lithium ion batteries
Authors: Nowak Sascha , Winter Martin
Published: July 2017

Being successfully introduced into the market only 25 years ago, lithium ion batteries are already state-of-the-art power sources for portable electronic devices and the most promising candidate for energy storage in large-size batteries. Therefore, elemental analysis of lithium ion batteries (lithium ion batteries), their components and decomposition products is a fast growing topic in the literature.
Isotope signature characterization of Pb and U in open air by laser-ablation mass spectrometry
Authors: Zhou Yun Shen , Lu Yao , Wang Meng Meng , Liu Lei , Huang Xi , Jiang Li Jia , Jiang Lan , Silvain Jean-François , Lu Yong Feng
Published: July 2017

By sampling secondary ions in laser-ablated plasma in open air, accurate isotope signatures were obtained regardless of external parameter changes.
A low-blank two-column chromatography separation strategy based on a KMnO4 oxidizing reagent for Cr isotope determination in micro-silicate samples by thermal ionization mass spectrometry
Authors: Li Chao-Feng , Feng Lian-Jun , Wang Xuan-Ce , Wilde Simon-A. , Chu Zhu-Yin , Guo Jing-Hui
Published: July 2017

This study has led to a new technique for the separation of Cr from small silicate samples (0.3–2 mg) and determination of stable Cr isotopes in silicates by DS-TIMS.
Dissection of the module network implementation “LemonTree”: enhancements towards applications in metagenomics and translation in autoimmune maladies
Authors: Lu Youtao , Zhou Xiaoyuan , Nardini Christine
Published: July 2017

Module networks model gene regulatory relationship and LemonTree is one of its popular implementations. This work reports a comprehensive performance characterization, proposes optimal parameter settings, patches the algorithm, and expands application to the human gut-intestinal metagenome for potential application in translational medicine.
A heterogenized chiral imino indanol complex of manganese as an efficient catalyst for aerobic epoxidation of olefins
Authors: Abbasi Vahideh , Hosseini-Monfared Hassan , Hosseini Seyed Majid
Published: July 2017

A new composite was synthesized by grafting the (1R,2S)-1-(N-salicylideneamino)-2-indanol complex of Mn onto graphene oxide/Fe3O4@C. It catalysed the aerobic epoxidation of olefins with a selectivity of >98% and enantioselectivity of >99%.
Calixarene based nanocomposite materials for high-performance supercapacitor electrode
Authors: Waghmode Babasaheb J. , Soni Roby , Patil Kashinath R. , Malkhede Dipalee D.
Published: July 2017

Stability of 2D MoS2 nanomaterial is due to cage structure of SC6 and it acts as an active nucleation site for anchoring PANI nanostructure. Calixarene plays a positive synergistic effect in MoS2 and PANI by improvement of overall electrochemical performance.
Unpredicted formation of copper(ii) complexes containing 2-thiophen-2-yl-1-thiophen-2-ylmethyl-1H-benzoimidazole and their most promising in vitro cytotoxicity in MCF-7 and HeLa cell lines over cisplatin
Authors: Naveen P. , Jain Ruchi , Kalaivani P. , Shankar R. , Dallemer F. , Prabhakaran R.
Published: July 2017

An in situ reaction of CuCl2·2H2O, o-phenylenediamine, thiophene-2-carbaldehyde and sodium azide in methanol afforded complex 1a.
T-Shaped donor–acceptor–donor type tetraphenylethylene substituted quinoxaline derivatives: aggregation-induced emission and mechanochromism
Authors: Ekbote Anupama , Jadhav Thaksen , Misra Rajneesh
Published: July 2017

T-Shaped D–A–D type tetraphenylethylene (TPE) substituted acenapthene-quinoxaline1and TPE substituted phenanthrene quinoxaline2were synthesized by the Suzuki cross-coupling reaction and exhibits highly reversible mechanochromic behavior.
Structural phase transitions, dielectric bistability and luminescence of two bulky ion-pair crystals [N(C3H7)4]2[Ln(NO3)5] (Ln = Tb, Dy)
Authors: Zhang Shi-Yong , Liao Jin-Sheng , Xu Wei-Jian , Liang Fu-Yong , Peng Guang-Huai , Liu Sui-Jun , Wen He-Rui , Du Zi-Yi
Published: July 2017

Ion-pair compounds [N(C3H7)4]2[Ln(NO3)5] (Ln = Tb, Dy) exhibit dielectric bistable behavior and function as promising green/yellow phosphors, respectively.
The band structure and photocatalytic mechanism for a CeO2-modified C3N4 photocatalyst
Authors: Han Zhongxing , Yu Yanlong , Zheng Wenjun , Cao Yaan
Published: July 2017

The matched energy band between CeO2 and C3N4 has enhanced the photocatalytic activity.
Theoretical performance evaluation of hypergolic ionic liquid fuels with storable oxidizers
Authors: Bhosale Vikas K. , Kulkarni Suresh G. , Kulkarni Prashant S.
Published: July 2017

The density specific impulse of 14 hypergolic ionic liquids with various oxidizers has been theoretically evaluated and found to be higher than the conventional fuel, UDMH.
Hydrophilicity and anti-fouling modification of polyethersulfone membrane by grafting copolymer chains via surface initiated electrochemically mediated atom transfer radical polymerization
Authors: Li Dan , Wu Jiayu , Yang Shiyuan , Zhang Weijie , Ran Fen
Published: July 2017

Polyethersulfone membrane is modified by grafting copolymer chainsviathe SI-eATRP method for improvement of hydrophlicity and anti-fouling performance.
A novel (3,6-di-tert-butylcarbazol-9-yl) triphenylamine–BODIPY–tricyanofuran conjugated dye: synthesis and rapid naked-eye detection of hypochlorite
Authors: Xu Xiuxiu , Qian Ying
Published: July 2017

A colorimetric and ratiometric probe, BCPA–BODIPY–TCF, for hypochlorite (ClO−) based on a D–π–A structure was synthesized through the Knoevenagel reaction.
Synthesis, G-quadruplex binding properties and cytotoxicity of naphthalimide–thiourea conjugates
Authors: Ou Zhize , Xu Moheng , Gao Yunyan , Hu Rui , Li Qingqing , Cai Wenjiao , Wang Ziji , Qian Yimeng , Yang Guoqiang
Published: July 2017

The hydrogen bonding between a thiourea moiety and a G-quadruplex plays a crucial role in the sequence-specific DNA binding of naphthalimide–thiourea conjugates.
Polarization-sensitive and broadband germanium sulfide photodetectors with excellent high-temperature performance
Authors: Tan Dezhi , Zhang Wenjin , Wang Xiaofan , Koirala Sandhaya , Miyauchi Yuhei , Matsuda Kazunari
Published: July 2017

Polarization-sensitive and broadband germanium sulfide photodetectors with excellent high-temperature performance were reported.
Role of graphene in enhancing the mechanical properties of TiO2/graphene heterostructures
Authors: Cao Changhong , Mukherjee Sankha , Liu Jian , Wang Biqiong , Amirmaleki Maedeh , Lu Zhuole , Howe Jane Y. , Perovic Doug , Sun Xueliang , Singh Chandra Veer , Sun Yu , Filleter Tobin
Published: July 2017

The inclusion of graphene in TiO2/graphene hetero-films is shown to exhibit strong adhesion and enable films to sustain high stress at the point of failure initiation as well as significantly enhance their Young's moduli for films below 3 nm.
Controlled deposition of palladium nanodendrites on the tips of gold nanorods and their enhanced catalytic activity
Authors: Su Gaoxing , Jiang Huaqiao , Zhu Hongyan , Lv Jing-Jing , Yang Guohai , Yan Bing , Zhu Jun-Jie
Published: July 2017

Palladium nanodendrites were overgrown in a controlled manner on both ends of gold nanorods, and found to exhibit enhanced catalytic activity.
Properties of in situ generated gold nanoparticles in the cellular context
Authors: Drescher D. , Traub H. , Büchner T. , Jakubowski N. , Kneipp J.
Published: July 2017

The nano-bio interaction and physicochemical properties of plasmonic and non-plasmonic gold nanostructures grown inside cells vary depending on incubation conditions.
Molecular dynamics simulations reveal disruptive self-assembly in dynamic peptide libraries
Authors: Sasselli I. R. , Moreira I. P. , Ulijn R. V. , Tuttle T.
Published: July 2017

Coarse grained molecular dynamic simulations demonstrate that interactions between species in dynamic peptide libraries can cause a disrupting self-assembly effect that affects the possible discovery of new materials.
Organocatalytic condensation–ring opening–annulation cascade reactions between N-Bocindolin-2-ones/benzofuran-2(3H)-ones and salicylaldehydes for synthesis of 3-arylcoumarins
Authors: Cheng Yuyu , Zhang Pengfei , Jia Yanwen , Fang Zhiqiang , Li Pengfei
Published: July 2017

An organocatalytic cascade synthesis of 3-arylcoumarins has been developed.
Nickel-catalyzed N-vinylation of heteroaromatic amines via C–H bond activation
Authors: Landge Vinod G. , Rana Jagannath , Subaramanian Murugan , Balaraman Ekambaram
Published: July 2017

Here, we report a ligand- and reductant-free nickel-catalyzed N-vinylation of heteroaromatic amines using biorenewable p-cymene as a solvent.
The effect of conjugated π-bridge and fluorination on the properties of asymmetric-building-block-containing polymers (ABC polymers) based on dithienopyran donor and benzothiadiazole acceptors
Authors: Wang Xiaochen , Tang Ailing , Chen Fan , Zhou Erjun
Published: July 2017

Inserting a hexylthiophene bridge between DTPa and BTs significantly reduced the intramolecular charge transfer and consequently affected the properties of the resulting ABC polymers.
Topology-guided functional multiplicity of iron(iii)-based metal–organic frameworks
Authors: Virmani Erika , Beyer Ole , Lüning Ulrich , Ruschewitz Uwe , Wuttke Stefan
Published: July 2017

Several mesoporous iron(iii)-based mixed linker MOFs were synthesized; all exhibiting MIL-143 topology. This structure type is tolerant to variation in the functional groups (e.g. nitro and/or amino) along the linkers.
Efficient decolorization of citric acid fermentation broth using carbon materials prepared from phosphoric acid activation of hydrothermally treated corncob
Authors: Qin Taotao , Song Mingkai , Jiang Kangkang , Zhou Jingwei , Zhuang Wei , Chen Yong , Liu Dong , Chen Xiaochun , Ying Hanjie , Wu Jinglan
Published: July 2017

Conventional activated carbon used in decolorization of citric acid fermentation broth has the disadvantage of high citric acid loss.
Damage and recovery induced by a high energy e-beam in a silicon nanofilm
Authors: Qu Xianlin , Deng Qingsong
Published: July 2017

Herein, electron beam-induced damage and recovery of a silicon thin film was investigatedin situ viatransmission electron microscopy (TEM).
Fate and transformation of nanoparticles (NPs) in municipal wastewater treatment systems and effects of NPs on the biological treatment of wastewater: a review
Authors: Wang Shutao , Liu Zhisheng , Wang Weiqing , You Hong
Published: July 2017

Fate, transformation of NPs in WWTP & effects on wastewater treatment.
Graphitic carbon nitride nanosheets obtained by liquid stripping as efficient photocatalysts under visible light
Authors: Fan Chengkong , Miao Jilin , Xu Guangqing , Liu Jiaqin , Lv Jun , Wu Yucheng
Published: July 2017

Well-scattered g-C3N4 nanosheets obtained using a liquid stripping possess much higher photocatalytic performance than bulk g-C3N4.
Rapid screening of photoactivatable metallodrugs: photonic crystal fibre microflow reactor coupled to ESI mass spectrometry
Authors: McQuitty Ruth J. , Unterkofler Sarah , Euser Tijmen G. , Russell Philip St.J. , Sadler Peter J.
Published: July 2017

We explore the efficacy of a hyphenated photonic crystal fibre microflow reactor – high-resolution mass spectrometer system as a method for screening the activity of potential new photoactivatable drugs.
A study on the crystallization behavior and mechanical properties of poly(ethylene terephthalate) induced by chemical degradation nucleation
Authors: Wang Diran , Luo Faliang , Shen Zhiyuan , Wu Xuejian , Qi Yaping
Published: July 2017

In order to overcome low crystallization rate of PET, HPN-68L was selected to replace the special nucleate agent of PET to improve PET crystallization for its carboxylate anion structure which usually showed high induced nucleation ability for PET.
Low-grade waste heat recovery using the reverse magnetocaloric effect
Authors: Kishore Ravi Anant , Priya Shashank
Published: July 2017

This study demonstrates a novel thermal energy harvesting cycle and provides pathway for low-grade waste heat recovery using magnetocaloric materials.
Evaporation of liquid droplets of nano- and micro-meter size as a function of molecular mass and intermolecular interactions: experiments and molecular dynamics simulations
Authors: Hołyst Robert , Litniewski Marek , Jakubczyk Daniel
Published: July 2017

On the basis of MD simulations and experiments we find the dependence of evaporation flux on molecular masses and interactions between molecules in the liquid phase for liquid droplets of sizes from tens of micrometers down to nanometers.
One methyl group makes a major difference: shape-selective catalysis by zeolite nanoreactors in liquid-phase condensation reactions
Authors: Liu Chang , Cao Changyan , Liu Jian , Wang Xiaoshi , Zhu Yanan , Song Weiguo
Published: July 2017

Shape-selectivity with one-methyl-group-precision can be realized in Knoevenagel condensation reactions on zeolite crystals encapsulating basic active sites.
A hierarchical 2D Ni–Mo–S nanosheet@nitrogen doped graphene hybrid as a Pt-free cathode for high-performance dye sensitized solar cells and fuel cells
Authors: Balamurugan Jayaraman , Peera Shaik Gouse , Guo Meng , Nguyen Thanh Tuan , Kim Nam Hoon , Lee Joong Hee
Published: July 2017

A novel hybrid of 2D Ni–Mo–S nanosheet integrated nitrogen doped graphene (NG) is successfully developed via a simple, scalable, and cost-effective hydrothermal process, and its application towards energy conversion devices is explored.
A chemically bonded NaTi2(PO4)3/rGO microsphere composite as a high-rate insertion anode for sodium-ion capacitors
Authors: Roh Ha-Kyung , Kim Myeong-Seong , Chung Kyung Yoon , Ulaganathan Mani , Aravindan Vanchiappan , Madhavi Srinivasan , Roh Kwang Chul , Kim Kwang-Bum
Published: July 2017

We report on the synthesis of a high rate NaTi2(PO4)3/graphene composite for use as an anode material for constructing high power Na-ion hybrid capacitors.
Fabrication and electrochemical performance of unprecedented POM-based metal–carbene frameworks
Authors: Zhu Pei-Pei , Sheng Ning , Li Meng-Ting , Li Ji-Sen , Liu Guo-Dong , Yang Xi-Ya , Sha Jing-Quan , Zhu Meng-Liang , Jiang Jianzhuang
Published: July 2017

Unprecedented 3D POM-based MCFs showing good potential as anode materials in LIBs have been successfully fabricated for the first time.
Non‐pulsating input and output current Cúk, SEPIC, Zeta and Forward converters for high‐voltage step‐up applications
Authors: Andrade A.M.S.S. , Hey H.L. , Martins M.L. da S.
Published: July 2017

Four families of non‐isolated single‐switch Cúk, SEPIC, Zeta and Forward converters are derived. They incorporate coupled‐inductor, voltage‐doubler and voltage clamping circuits to accomplish a high DC voltage step‐up at high‐efficiency levels. Besides Cúk and SEPIC, Zeta and Forward can also have the advantage of operating with continuous input and output currents, which provide accurate tracking of the maximum power point of photovoltaic modules and a reduction in the use of DC‐link bulky electrolytic capacitors.
Breakdown and optical response of CMOS perimeter gated single‐photon avalanche diodes
Authors: Habib M.H.U. , McFarlane N.
Published: July 2017

The breakdown and optical response of perimeter gated single‐photon avalanche diodes fabricated in a standard 0.5 μm 2‐poly 3‐metal CMOS process is presented. These diodes prevent premature edge breakdown through the addition of a polysilicon gate. The fabricated devices feature varying size, shape (square, octagonal, and circular), and junction types (nwell‐p+ and psub‐nwell) with a perimeter gate located on top of the junction. Voltage applied to the gate modulates the electric field and its effect on the breakdown voltage and optical response is discussed. Experimental results are supported by physical device simulations where applicable.
Sliding mode load frequency control for multi‐area time‐delay power system with wind power integration
Authors: Mi Yang , Hao Xuezhi , Liu Yongjuan , Fu Yang , Wang Chengshan , Wang Peng , Loh Poh Chiang
Published: July 2017

The interconnected time‐delay power system has become an important issue for the open communication network. Meanwhile, due to the output power fluctuation of integrated wind energy, load frequency control (LFC) for power system with variable sources and loads has become more complicated. The novel decentralised sliding mode (SM) LFC strategy is proposed for multi‐area time‐delay power system with significant wind power penetration. The appropriate switching surface gain is selected to assure the stability of power system with mismatched uncertainties. The SM controller is constructed to satisfy the hitting condition. At last, the SM controller is proved by using the real‐time digital simulator device under different case of time delay, wind penetration, load disturbance and operating point. The test results show that the proposed SM LFC can reduce frequency deviation and tie‐line power fluctuation effectively.
Total volume evaluation of high‐power density non‐isolated DC–DC converters with integrated magnetics for electric vehicles
Authors: Martinez Wilmar , Cortes Camilo , Yamamoto Masayoshi , Imaoka Jun , Umetani Kazuhiro
Published: July 2017

One of the main problems in electric vehicles is the volume of their electrical systems because their bulky components carry additional mass and high cost to the total system. On this topic, interleaving‐phases and magnetic coupling techniques have been reported as effective methods for increasing the power density of the DC–DC converters that work between the storage unit and the motor inverter. In that sense, a volume assessment of these topologies would provide a better understanding of the problems to be faced when an electric power train is designed. In this paper, a volume modelling methodology is introduced with the purpose of comparing four different DC–DC converters: Single‐Phase Boost, Two‐Phase Interleaved with non‐coupled inductors, Loosely Coupled Inductor (LCI), and Integrated Winding Coupled Inductor (IWCI). The analysis considers the volume of magnetic components, power devices (conventional and next‐generation), cooling devices and capacitors. The methodology can be used as a part of an optimization procedure to minimize the volume of DC–DC converters. Conclusively, LCI and IWCI were found effective to miniaturize power converters with a power density of 8.4 W/cc and 9.66 W/cc, respectively. Moreover, a maximum efficiency of 98.04% and 97.61% was obtained for a 1kW LCI and IWCI prototypes, respectively.
Analysis of inhomogeneous local distribution of potential induced degradation at a rooftop photovoltaic installation
Authors: Buerhop Claudia , Pickel Tobias , Patel Tirth , Fecher Frank W. , Zetzmann Cornelia , Camus Christian , Hauch Jens , Brabec Christoph J.
Published: July 2017

Potential induced degradation (PID) of photovoltaic (PV) modules is one of the frequently observed failures in PV installations nowadays. This study investigates the inhomogeneous and complex PID generation on rooftop installations on industrial buildings as well as its impact on the module performance. The PID development is exemplarily presented for a 314kWp PV‐plant installed in the Atlantic coastal climate. Due to the complex plant geometry and resulting irradiation situation the existence of PID could not be identified based on the annual yield data. By Infrared imaging PID was clearly identified. Evaluating historic monitoring data, the impact of PID on the string and plant performance could be quantified. A linear correlation between the defect ratio and the performance rate as well as the degradation loss rate could be formulated.
Luminous and high-frequency peaked blazars: the origin of the γ-ray emission from PKS 1424+240
Authors: Cerruti M. , Benbow W. , Chen X. , Dumm J. P. , Fortson L. F. , Shahinyan K.
Published: July 2017

Context. The current generation of ground-based Cherenkov telescopes, together with the LAT instrument on-board the Fermi satellite, have greatly increased our knowledge of γ-ray blazars. Among them, the high-frequency-peaked BL Lacertae object (HBL) PKS 1424+240 (z ≃ 0.6) is the farthest persistent emitter of very-high-energy (VHE; E ≥ 100 GeV) γ-ray photons. Current emission models can satisfactorily reproduce typical blazar emission assuming that the dominant emission process is synchrotron-self-Compton (SSC) in HBLs; and external-inverse-Compton (EIC) in low-frequency-peaked BL Lacertae objects and flat-spectrum-radio-quasars. Alternatively, hadronic models are also able to correctly reproduce the γ-ray emission from blazars, although they are in general disfavored for bright quasars and rapid flares.

Aims. The blazar PKS 1424+240 is a rare example of a luminous HBL, and we aim to determine which is the emission process most likely responsible for its γ-ray emission. This will impact more generally our comprehension of blazar emission models, and how they are related to the luminosity of the source and the peak frequency of the spectral energy distribution.

Methods. We have investigated different blazar emission models applied to the spectral energy distribution of PKS 1424+240. Among leptonic models, we study a one-zone SSC model (including a systematic study of the parameter space), a two-zone SSC model, and an EIC model. We then investigated a blazar hadronic model, and finally a scenario in which the γ-ray emission is associated with cascades in the line-of-sight produced by cosmic rays from the source.

Results. After a systematic study of the parameter space of the one-zone SSC model, we conclude that this scenario is not compatible with γ-ray observations of PKS 1424+240. A two-zone SSC scenario can alleviate this issue, as well as an EIC solution. For the latter, the external photon field is assumed to be the infra-red radiation from the dusty torus, otherwise the VHE γ-ray emission would have been significantly absorbed. Alternatively, hadronic models can satisfactorily reproduce the γ-ray emission from PKS 1424+240, both as in-source emission and as cascade emission.
Efficient One-Pot Synthesis of 2,4-Disubstituted Thiazoles and Dimeric Thiazoles Directly from Acyl Chlorides and β-Azido Disulfides
Authors: Liu Yi , Du Yuguo , Li Zhi , Xie Yichuan , He Peng , Qiao Junfei , Fan Xinyuan
Published: July 2017

A simple and effective one-pot cascade procedure to provide 2,4-disubstituted thiazoles and symmetrical dimeric thiazoles directly from commercially available acid chlorides and β-azido disulfides in moderate to high yields is described. This cascade transformation consists of disulfide cleavage, thiocarbonylation, phosphine-promoted intramolecular Staudinger/aza-Wittig reaction and dehydrogenation to form the corresponding thiazoles. The application of our methodology is demonstrated by the concise two-step synthesis of anticancer agent SMART and its O-linked dimer in 64% and 46% overall yields, respectively. This directed cascade reaction could be easily handled and scaled up under mild conditions, enabling the construction of focused thiazole derivatives for further pharmacological evaluation.
Pediatric Sepsis: Clinical Markers
Authors: Szima S. , Balazs G. , Elek N. , Dahlem P.
Published: July 2017

Pediatric sepsis can be caused by infection agents such as viruses, bacteria, protozoa, or their toxins. Clinical features cover a remarkably wide spectrum. Early recognition of the disease and prompt initiation of therapy substantially improve mortality and the outcome of potential complications. After an initial phase of very mild symptoms, the spread of microbes or toxins in the bloodstream presents as septic shock through vasoregulatory disturbance, absolute or relative intravascular volume loss, and consequential tachycardia and hypotension. The most common accompanying symptom is fever. In physical examination, features such as altered mental status, excess respiratory effort, tachycardia, and prolonged capillary refill time are present at an early stage of the disease. Laboratory tests for the assessment of early stage severity and subsequent monitoring of treatment efficacy include point-of-care arterial blood gas analysis and lactate assay. In early stage disease, it is imperative to promptly start adequate antimicrobial and supportive treatment once bacterial cultures have been taken. Despite the availability of a wide range of laboratory and imaging tests today, diagnosis and severity assessment of sepsis still primarily rely on medical history and clinical examination. In light of this, it is possible for trained care providers to detect the early signs of a septic child during repetitive physical examinations. This is still the mainstay of diagnosis and can provide in all care settings a significant reduction in therapeutic delay; this, in turn, helps to reduce sepsis-related mortality and morbidity.
Pediatric Sepsis: Clinical Considerations
Authors: Balázs G. , Szima S. , Elek N. , Dahlem P.
Published: July 2017

Sepsis remains one of the leading causes of childhood mortality today, although survival has substantially improved, thanks to an ever deeper and more thorough understanding of sepsis pathophysiology, developments in vaccination and intensive therapy, and goal-directed therapeutic approaches. The key to successful therapy is early recognition and antibiotic treatment, as well as supportive therapy aimed at correcting circulatory, respiratory, and metabolic derangements as soon as possible. Diagnosis and management of childhood sepsis mainly evolves along the path of studies conducted in adult patients; however, their applicability is limited due to a variability of cardiovascular and immune responses in each age group. In addition to childhood characteristics of hemodynamic responses in sepsis, this review looks at major areas of pediatric sepsis therapy, with the intention of providing bedside clinicians with pointers useful in their day-to-day work.
A Rare Combination of Functional Disomy Xp, Deletion Xq13.2-q28 Spanning the XIST Gene, and Duplication 3q25.33-q29 in a Female with der(X)t(X;3)(q13.2;q25.33)
Authors: Basel Donald , Bick David , Chirempes Brett , Lorier Rachel , Zemlicka Nykula , Grignon John , Weik LuAnn , Kappes Ulrike , Peterson Jess
Published: July 2017

We report a 19-year-old female patient with a history of short stature, primary ovarian insufficiency, sensorineural hearing loss, sacral teratoma, neurogenic bladder, and intellectual disability with underlying mosaicism for der(X)t(X;3)(q13.2;q25.33), a ring X chromosome, and monosomy X. Derivative X chromosomes from unbalanced X-autosomal translocations are preferentially silenced by the XIST gene (Xq13.2) located within the X-inactivation center. The unbalanced X-autosomal translocation in our case resulted in loss of the XIST gene thus precluding the inactivation of the derivative X chromosome. As a result, clinical features of functional disomy Xp, Turner's syndrome, and duplication 3q syndrome were observed. Importantly, indications of the derivative X chromosome were revealed by microarray analysis following an initial diagnosis of Turner's syndrome made by conventional cytogenetic studies approximately 18 months earlier. This case demonstrates the importance of utilizing microarray analysis as a first-line test in patients with clinical features beyond the scope of a well-defined genetic syndrome.
Bewegungstherapeutische Versorgung in der medizinischen Rehabilitation der Rentenversicherung – eine Analyse auf Basis quantitativer Routinedaten
Authors: Brüggemann Silke , Sewöster Daniela , Kranzmann Angela
Published: July 2017

Ziel der Studie In dieser Studie wird die quantitative Bedeutung der Bewegungstherapie in der Rehabilitation auf Basis von der Deutschen Rentenversicherung 2014 routinemäßig erhobener Leistungsdaten sowie Veränderungen gegenüber dem Stand von 2007 dargestellt.

Methodik Für die zentralen Indikationen der medizinischen Rehabilitation wurden 83 677 802 therapeutische Leistungen aus 710 012 Reha-Entlassungsberichten ausgewertet und deskriptiv analysiert.

Ergebnisse Über alle Indikationen konnten 35,4% der Leistungen der Bewegungstherapie zugeordnet werden. Gesamtdauer, relative Dauer im Verhältnis zu anderen Therapiearten, Anteil von Einzeltherapie und Art der Bewegungstherapie variieren deutlich zwischen den Indikationen. Weitere Unterschiede bestehen zwischen den Geschlechtern, in verschiedenen Altersgruppen sowie in Abhängigkeit vom Setting.

Schlussfolgerung Im Untersuchungszeitraum hat die hohe Bedeutung der Bewegungstherapie in der medizinischen Rehabilitation weiter zugenommen. Die Ergebnisse sprechen für eine sinnhafte, indikations- und krankheitsspezifisch ausgestaltete Zusammenstellung der Inhalte der Bewegungstherapie.
Vitamin D in Klinik und Praxis
Authors: Zittermann Armin , Pilz Stefan
Published: July 2017

Vitamin-D-Mangel und seine Konsequenzen – seit Jahren schon ein sehr präsentes Thema. Nicht zu Unrecht: In der Allgemeinbevölkerung verfehlt die kutane Vitamin-D-Synthese besonders im Winter deutlich die Zufuhrempfehlung. Klar ist, aufgrund der vielfältigen Wirkungen wird Vitamin D auch in Zukunft weiter an Bedeutung gewinnen. Der CME-Beitrag hilft Ihnen, in der Informationsflut die Relevanz des Themas für Klinik und Praxis zu bewahren.
Update – Neurophysiologische Methoden zur Bestimmung der Anzahl motorischer Einheiten in menschlichen Muskeln
Authors: Grimm Thomas , Schulte-Mattler Wilhelm
Published: July 2017

Die Anzahl funktionstüchtiger motorischer Einheiten stellt nach wie vor das ideale Maß zur Verlaufsbeurteilung bei Erkrankungen mit Verlust motorischer Einheiten dar. Die absolute Zahl motorischer Einheiten (ZME) sowie deren Verlauf über die Zeit erlauben neben der Beschreibung des Krankheitsverlaufes Aussagen über Regenerationsmechanismen wie Reinnervation durch kollaterale Aussprossung oder Reinnervation durch Axonwachstum. Eine exakte Bestimmung der Zahl motorischer Einheiten ist leider auch heute nicht möglich, eine Schätzung funktionstüchtiger motorischer Einheiten hingegen mit elektrophysiologischen Methoden durchführbar. Der apparative und zeitliche Aufwand älterer Methoden zur Schätzung der Anzahl motorischer Einheiten ist außerordentlich hoch und bedarf spezieller Untersucher-Erfahrung. Die 2004 erstbeschriebene Methode MUNIX hingegen ist einfach durchführbar und deutlich weniger zeitaufwendig. MUNIX eignet sich hervorragend zur Verlaufsbeurteilung der ZME bei bekanntem Verlust motorischer Einheiten. Neue Untersuchungen hingegen zeigen, dass MUNIX als diagnostische Methode per se ungeeignet ist.
Multi-state trajectory approach to non-adiabatic dynamics: General formalism and the active state trajectory approximation
Authors: Tao Guohua
Published: July 2017

A general theoretical framework is derived for the recently developed multi-state trajectory (MST) approach from the time dependent Schrödinger equation, resulting in equations of motion for coupled nuclear-electronic dynamics equivalent to Hamilton dynamics or Heisenberg equation based on a new multistate Meyer-Miller (MM) model. The derived MST formalism incorporates both diabatic and adiabatic representations as limiting cases and reduces to Ehrenfest or Born-Oppenheimer dynamics in the mean-field or the single-state limits, respectively. In the general multistate formalism, nuclear dynamics is represented in terms of a set of individual state-specific trajectories, while in the active state trajectory (AST) approximation, only one single nuclear trajectory on the active state is propagated with its augmented images running on all other states. The AST approximation combines the advantages of consistent nuclear-coupled electronic dynamics in the MM model and the single nuclear trajectory in the trajectory surface hopping (TSH) treatment and therefore may provide a potential alternative to both Ehrenfest and TSH methods. The resulting algorithm features in a consistent description of coupled electronic-nuclear dynamics and excellent numerical stability. The implementation of the MST approach to several benchmark systems involving multiple nonadiabatic transitions and conical intersection shows reasonably good agreement with exact quantum calculations, and the results in both representations are similar in accuracy. The AST treatment also reproduces the exact results reasonably, sometimes even quantitatively well, with a better performance in the adiabatic representation.
Carrier providers or killers: The case of Cu defects in CdTe
Authors: Yang Ji-Hui , Metzger Wyatt K. , Wei Su-Huai
Published: July 2017

Defects play important roles in semiconductors for optoelectronic applications. Common intuition is that defects with shallow levels act as carrier providers and defects with deep levels are carrier killers. Here, taking the Cu defects in CdTe as an example, we show that relatively shallow defects can play both roles. Using first-principles calculation methods combined with thermodynamic simulations, we study the dialectic effects of Cu-related defects on hole density and lifetime in bulk CdTe. Because CuCd can form a relatively shallow acceptor, we find that increased Cu incorporation into CdTe indeed can help achieve high hole density; however, too much Cu can cause significant non-radiative recombination. We discuss strategies to balance the contradictory effects of Cu defects based on the calculated impact of Cd chemical potential, copper defect concentrations, and annealing temperature on lifetime and hole density. These findings advance the understanding of the potential complex defect behaviors of relatively shallow defect states in semiconductors.
Direct observation of ultrafast thermal and non-thermal lattice deformation of polycrystalline aluminum film
Authors: Li Runze , Zhu Pengfei , Chen Jie , Cao Jianming , Rentzepis Peter M. , Zhang Jie
Published: July 2017

The dynamics of thermal and non-thermal lattice deformation of a nanometer thick polycrystalline aluminum film has been studied by means of femtosecond (fs) time-resolved electron diffraction. We utilized two different pump wavelengths: 800 nm, the fundamental of a Ti:sapphire laser, and 1250 nm generated by a home-made optical parametric amplifier. Our data show that although coherent phonons were generated under both conditions, the diffraction intensity decayed with the characteristic times of 0.9 ± 0.3 ps and 1.7 ± 0.3 ps under 800 nm and 1250 nm excitations, respectively. Because the 800 nm laser excitation corresponds to the strong interband transition of aluminum due to the 1.55 eV parallel band structure, our experimental data indicate the presence of non-thermal lattice deformation under 800 nm excitation, which occurs on a time-scale that is shorter than the thermal processes dominated by electron-phonon coupling under 1250 nm excitation.
Stress analysis in cylindrical composition-gradient electrodes of lithium-ion battery
Authors: Zhong Yaotian , Liu Yulan , Wang B.
Published: July 2017

In recent years, the composition-gradient electrode material has been verified to be one of the most promising materials in lithium-ion battery. To investigate diffusion-induced stresses (DIS) generated in a cylindrical composition-gradient electrode, the finite deformation theory and the stress-induced diffusion hypothesis are adopted to establish the constitutive equations. Compared with stress distributions in a homogeneous electrode, the increasing forms of Young’s modulus E(R) and partial molar volume Ω(R) from the electrode center to the surface along the radial direction drastically increase the maximal magnitudes of hoop and axial stresses, while both of the decreasing forms are able to make the stress fields smaller and flatter. Also, it is found that the slope of -1 for E(R) with that of -0.5 for Ω(R) is a preferable strategy to prevent the inhomogeneous electrode from cracking, while for the sake of protecting the electrode from compression failure, the optimal slope for inhomogeneous E(R) and the preferential one for Ω(R) are both -0.5. The results provide a theoretical guidance for the design of composition-gradient electrode materials.
Extremely broadband single-shot cross-correlation frequency-resolved optical gating using a transient grating as gate and dispersive element
Authors: Valtna-Lukner H. , Belli F. , Ermolov A. , Köttig F. , Mak K. F. , Tani F. , Travers J. C. , Russell P. St. J.
Published: July 2017

A cross-correlation frequency-resolved optical gating (FROG) concept, potentially suitable for characterizing few or sub-cycle pulses in a single shot, is described in which a counter-propagating transient grating is used as both the gate and the dispersive element in a FROG spectrometer. An all-reflective setup, which can operate over the whole transmission range of the nonlinear medium, within the sensitivity range of the matrix sensor, is also proposed, and proof-of-principle experiments for the ultraviolet and visible-to-near-infrared spectral ranges are reported.