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Susan Azizi, Rosfarizan Mohamad, Mahnaz Mahdavi Shahri
In this paper, a green microwave-assisted combustion approach to synthesize ZnO-NPs using zinc nitrate and Citrullus colocynthis (L.) Schrad (fruit, seed and pulp) extracts as bio-fuels is reported. The structure, optical, and colloidal properties of the synthesized ZnO-NP samples were studied. Results illustrate that the morphology and particle size of the ZnO samples are different and depend on the bio-fuel. The XRD results revealed that hexagonal wurtzite ZnO-NPs with mean particle size of 27-85 nm were produced by different bio-fuels...
February 16, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
Xiaoqing Jiang, Ze Yu, Yuchen Zhang, Jianbo Lai, Jiajia Li, Gagik G Gurzadyan, Xichuan Yang, Licheng Sun
Herein, we successfully applied a facile in-situ solid-state synthesis of conducting polymer poly(3,4-ethylenedioxythiophene) (PEDOT) as a HTM, directly on top of the perovskite layer, in conventional mesoscopic perovskite solar cells (PSCs) (n-i-p structure). The fabrication of the PEDOT film only involved a very simple in-situ solid-state polymerisation step from a monomer 2,5-dibromo-3,4-ethylenedioxythiophene (DBEDOT) made from a commercially available and cheap starting material. The ultraviolet photoelectron spectroscopy (UPS) demonstrated that the as-prepared PEDOT film possesses the highest occupied molecular orbital (HOMO) energy level of -5...
February 13, 2017: Scientific Reports
Kazutoshi Fujita, Hideaki Kume, Kyosuke Matsuzaki, Atsunari Kawashima, Takeshi Ujike, Akira Nagahara, Motohide Uemura, Yasushi Miyagawa, Takeshi Tomonaga, Norio Nonomura
Extracellular vesicles (EVs) are microvesicles secreted from various cell types. We aimed to discover a new biomarker for high Gleason score (GS) prostate cancer (PCa) in urinary EVs via quantitative proteomics. EVs were isolated from urine after massage from 18 men (negative biopsy [n = 6], GS 6 PCa [n = 6], or GS 8-9 PCa [n = 6]). EV proteins were labeled with iTRAQ and analyzed by LC-MS/MS. We identified 4710 proteins and quantified 3528 proteins in the urinary EVs. Eleven proteins increased in patients with PCa compared to those with negative biopsy (ratio >1...
February 17, 2017: Scientific Reports
M J Zhu, A V Kretinin, M D Thompson, D A Bandurin, S Hu, G L Yu, J Birkbeck, A Mishchenko, I J Vera-Marun, K Watanabe, T Taniguchi, M Polini, J R Prance, K S Novoselov, A K Geim, M Ben Shalom
An energy gap can be opened in the spectrum of graphene reaching values as large as 0.2 eV in the case of bilayers. However, such gaps rarely lead to the highly insulating state expected at low temperatures. This long-standing puzzle is usually explained by charge inhomogeneity. Here we revisit the issue by investigating proximity-induced superconductivity in gapped graphene and comparing normal-state measurements in the Hall bar and Corbino geometries. We find that the supercurrent at the charge neutrality point in gapped graphene propagates along narrow channels near the edges...
February 17, 2017: Nature Communications
Sergey V Bondarchuk, Boris F Minaev
A new ambient-pressure metastable single-bonded 3D nitrogen allotrope (TrigN) of trigonal symmetry (space group R3[combining macron]) was calculated using density functional theory (DFT). A comprehensive characterization of this material, comprising thermodynamic, elastic, and spectral (vibrational, UV-vis absorption, and nuclear magnetic resonance) properties, was performed. Using high-throughput band structure calculation, the TrigN phase was characterized as an insulator with an indirect band gap of 2.977 eV...
February 17, 2017: Physical Chemistry Chemical Physics: PCCP
Zhao Pan, Jun Chen, Xingxing Jiang, Zheshuai Lin, Linxing Zhang, Longlong Fan, Yangchun Rong, Lei Hu, Hui Liu, Yang Ren, Xiaojun Kuang, Xianran Xing
Zero thermal expansion (ZTE) behavior is rare but important for both fundamental studies and practical applications of functional materials. Until now, most available ZTE materials are either electrical insulating oxides or conductive metallic compounds. Very few ZTE materials exhibit the semiconductor feature. Here we report a ZTE in a semiconducting ferroelectric of 0.6PbTiO3-0.4Bi(Co0.55Ti0.45)O3-δ. Its unit cell volume exhibits a negligible change over a broad temperature range from room temperature to 500 °C...
February 16, 2017: Inorganic Chemistry
Y F Lu, H Kono, T I Larkin, A W Rost, T Takayama, A V Boris, B Keimer, H Takagi
The excitonic insulator is a long conjectured correlated electron phase of narrow-gap semiconductors and semimetals, driven by weakly screened electron-hole interactions. Having been proposed more than 50 years ago, conclusive experimental evidence for its existence remains elusive. Ta2NiSe5 is a narrow-gap semiconductor with a small one-electron bandgap EG of <50 meV. Below TC=326 K, a putative excitonic insulator is stabilized. Here we report an optical excitation gap Eop ∼0.16 eV below TC comparable to the estimated exciton binding energy EB...
February 16, 2017: Nature Communications
Teng Ma, Zhibo Liu, Jinxiu Wen, Yang Gao, Xibiao Ren, Huanjun Chen, Chuanhong Jin, Xiu-Liang Ma, Ningsheng Xu, Hui-Ming Cheng, Wencai Ren
Understanding the influence of grain boundaries (GBs) on the electrical and thermal transport properties of graphene films is essentially important for electronic, optoelectronic and thermoelectric applications. Here we report a segregation-adsorption chemical vapour deposition method to grow well-stitched high-quality monolayer graphene films with a tunable uniform grain size from ∼200 nm to ∼1 μm, by using a Pt substrate with medium carbon solubility, which enables the determination of the scaling laws of thermal and electrical conductivities as a function of grain size...
February 16, 2017: Nature Communications
Mindy Hsieh, Yingzi Liu, Farshad Mostafaei, Jean M Poulson, Linda H Nie
PURPOSE: Boron neutron capture therapy (BNCT) is a binary treatment modality that uses high LET particles to achieve tumor cell killing. Deuterium-deuterium (DD) compact neutron generators have advantages over nuclear reactors and large accelerators as the BNCT neutron source, such as their compact size, low cost, and relatively easy installation. The purpose of this study is to design a beam shaping assembly (BSA) for a DD neutron generator and assess the potential of a DD-based BNCT system using Monte Carlo (MC) simulations...
February 2017: Medical Physics
Chinna Bathula, Kezia Buruga, Youngjong Kang, Imtiyaz Ahmed M Khazi
This paper reports on the synthesis of a novel donor-acceptor conjugated polymers, P1 and P2 by solvent free eutectic melt polymerization reaction. Triisopropylsilylethynyl(TIPS) substituted benzo[1,2-b:4,5-b']dithiophene(BDT) is used as donor, thienithiophene(TT) and thienopyrroledione(TPD) are utilized as acceptors for demonstrating eutectic polymerization. The most important fact in the solvent-free reaction between solid reactants actually proceeds through bulk liquid phases. Such liquid phases are possible due to the formation of eutectics between the reactants and product(s) and any evolution of heat...
February 15, 2017: Journal of Fluorescence
Allaa R Hilal, Rifaat Hilal
The photo dissociation of nitrosyl fluorite, FONO, a potential source of atmospheric fluorine, underlies its active role in ozone depletion and other activities in the troposphere. In the present work, the electronic structure of FONO is revisited at high level of ab initio and density functional theory (DFT) theoretical levels. Several different post SCF methods were used to compute excited states, vertical excitation energies and intensities, namely configuration interaction with single excitations (CIS), equation of motion coupled cluster with single and double excitations (EOM-CCSD), and symmetry adopted cluster configuration interaction (SAC-CI) methods...
March 2017: Journal of Molecular Modeling
Valentina R Minciacchi, Cristiana Spinelli, Mariana Reis-Sobreiro, Lorenzo Cavallini, Sungyong You, Mandana Zandian, Xiaohong Li, Paola Chiarugi, Rosalyn M Adam, Edwin M Posadas, Giuseppe Viglietto, Michael R Freeman, Emanuele Cocucci, Neil A Bhowmick, Dolores Di Vizio
Communication between cancer cells and the tumor microenvironment results in the modulation of complex signaling networks that facilitate tumor progression. Here we describe a new mechanism of intercellular communication originating from large oncosomes (LO), which are cancer cell-derived, atypically large (1-10 μm) extracellular vesicles (EV). We demonstrate that, in the context of prostate cancer, LO harbor sustained AKT1 kinase activity, nominating them as active signaling platforms. Active AKT1 was detected in circulating EV from the plasma of metastatic prostate cancer patients and was LO specific...
February 15, 2017: Cancer Research
Lucio Barile, Giuseppe Vassalli
Virtually all cells in the organism secrete extracellular vesicles (EVs), a heterogeneous population of lipid bilayer membrane-enclosed vesicles that transport and deliver payloads of proteins and nucleic acids to recipient cells, thus playing central roles in cell-cell communications. Exosomes, nanosized EVs of endosomal origin, regulate many pathophysiological processes including immune responses and inflammation, tumour growth, and infection. Healthy subjects and patients with different diseases release exosomes with different RNA and protein contents into the circulation, which can be measured as biomarkers...
February 12, 2017: Pharmacology & Therapeutics
Hyunjun Ji, Yousung Jung
A machine learning approach based on the artificial neural network (ANN) is applied for the configuration problem in solids. The proposed method provides a direct mapping from configuration vectors to energies. The benchmark conducted for the M1 phase of Mo-V-Te-Nb oxide showed that only a fraction of configurations needs to be calculated, thus the computational burden significantly decreased, by a factor of 20-50, with R(2) = 0.96 and MAD = 0.12 eV. It is shown that ANN can also handle the effects of geometry relaxation when properly trained, resulting in R(2) = 0...
February 14, 2017: Journal of Chemical Physics
Spencer L Horton, Yusong Liu, Pratip Chakraborty, Spiridoula Matsika, Thomas Weinacht
We study the relaxation dynamics of pyrrole after excitation with an 8 eV pump pulse to a state just 0.2 eV below the ionization potential using vacuum ultraviolet/ultraviolet pump probe spectroscopy. Our measurements in conjunction with electronic structure calculations indicate that pyrrole undergoes rapid internal conversion to the ground state in less than 300 fs. We find that internal conversion to the ground state dominates over dissociation.
February 14, 2017: Journal of Chemical Physics
J J Guo, H Y Zhao, J Wang, L Y Ai, Y Liu
A stable hollow Au20Si12 cage with Ih symmetry has been predicted using first-principles density functional theory. The stability of the cage-like Au20Si12 structure is verified by vibrational frequency analysis and molecular dynamics simulations. A relatively large highest occupied molecular orbital-lowest unoccupied molecular orbital gap of 1.057 eV is found. Electronic structure analysis shows that clearly p-d hybridizations between Si atoms and Au atoms are of great importance for the stability of Au20Si12 cage...
February 14, 2017: Journal of Chemical Physics
A Ribar, K Fink, Z Li, S Ptasińska, I Carmichael, L Feketeová, S Denifl
Imidazole [C3H4N2] is ubiquitous in nature as an important biological building block of amino acids, purine nucleobases or antibiotics. In the present study, dissociative electron attachment to imidazole shows low energy shape resonances at 1.52 and 2.29 eV leading to the most abundant dehydrogenated anion [imidazole - H](-) through dehydrogenation at the N1 position. All the other anions formed exhibit core excited resonances observed dominantly at similar electron energies of ∼7 and 11 eV, suggesting an initial formation through two temporary negative ion states...
February 15, 2017: Physical Chemistry Chemical Physics: PCCP
I P Mercer, T Witting, T Driver, R J Cogdell, J P Marangos, J W G Tisch
We demonstrate angle-resolved coherent (ARC) wave mixing using 4 fs light pulses derived from a laser source that spans 550-1000 nm. We believe this to be the shortest pulse duration used to date in coherent multi-dimensional spectroscopy. The marriage of this ultra-broad band, few-cycle coherent source with the ARC technique will permit new investigations of the interplay between energy transfers and quantum superposition states spanning 8200  cm<sup>-1</sup>. We applied this configuration to measurements on the photosynthetic low light (LL) complex from Rhodopseudomonas palustris in solution at ambient temperature...
February 15, 2017: Optics Letters
Ji Ma, Junzhi Liu, Martin Baumgarten, Yubin Fu, Yuan-Zhi Tan, Karl Sebastian Schellhammer, Frank Ortmann, Gianaurelio Cuniberti, Hartmut Komber, Reinhard Berger, Klaus Müllen, Xinliang Feng
Diindeno-fused bischrysene, a new diindeno-based polycyclic hydrocarbon (PH), was synthesized and characterized. It was elucidated in detailed experimental and theoretical studies that this cyclopenta-fused PH possesses an open-shell singlet biradical structure in the ground state and exhibits high stability under ambient conditions (t1/2 =39 days). The crystal structure unambiguously shows a novel saddle-shaped π-conjugated carbon skeleton due to the steric hindrance of the central cove-edged bischrysene unit...
February 15, 2017: Angewandte Chemie
Gengwu Ji, Guanhaojie Zheng, Bin Zhao, Fei Song, Xiaonan Zhang, Kongchao Shen, Yingguo Yang, Yimin Xiong, Xingyu Gao, Liang Cao, Dong-Chen Qi
The electronic structures of rubrene films deposited on CH3NH3PbI3 perovskite have been investigated using in situ ultraviolet photoelectron spectroscopy (UPS) and X-ray photoelectron spectroscopy (XPS). It was found that rubrene molecules interacted weakly with the perovskite substrate. Due to charge redistribution at their interface, a downward 'band bending'-like energy shift of ∼0.3 eV and an upward band bending of ∼0.1 eV were identified at the upper rubrene side and the CH3NH3PbI3 substrate side, respectively...
February 15, 2017: Physical Chemistry Chemical Physics: PCCP
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