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https://www.readbyqxmd.com/read/29130891/nonlinear-modeling-of-crystal-system-transition-of-black-phosphorus-using-continuum-dft-model
#1
AliReza Setoodeh, Hamed Farahmand
In this paper, nonlinear behavior of black phosphorus crystals is investigated in tandem with dispersion corrected density functional theory (DFT-D) analysis under uniaxial loading. According to the distinguished anisotropic behavior of black phosphorus due to its morphological anisotropy, a hyperelastic anisotropic (HA) model named continuum-DFT is established to predict nonlinear behavior of the material. In this respect, uniaxial tensile Cauchy stresses are employed on both the DFT-D and HA models along zig-zag direction...
November 13, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/29128140/comparative-assessment-of-serum-adipokines-zinc-%C3%AE-2-glycoprotein-and-adipose-triglyceride-lipase-and-cardiovascular-risk-factors-between-normal-weight-and-obese-patients-with-hemodialysis
#2
Mohammad Javad Hosseinzadeh-Attar, Mitra Mahdavi-Mazdeh, Mehdi Yaseri, Narges Sadat Zahed, Elham Alipoor
BACKGROUND: Little is known about the potential relationship of obesity, adipose tissue and novel adipokines with cardiometabolic risk factors in end-stage renal disease. Zinc-α2-glycoprotein (ZAG) and adipose triglyceride lipase (ATGL) are novel adipokines with proposed desirable effects on inflammation, and lipid and glucose metabolism. The aim of this study was to investigate serum concentrations of ZAG and ATGL, and the relationship of these adipokines with cardiovascular risk factors in normal weight (NW) and obese (OB) patients undergoing hemodialysis...
November 8, 2017: Archives of Medical Research
https://www.readbyqxmd.com/read/29118413/fabrication-of-subnanometer-precision-nanopores-in-hexagonal-boron-nitride
#3
S Matt Gilbert, Gabriel Dunn, Amin Azizi, Thang Pham, Brian Shevitski, Edgar Dimitrov, Stanley Liu, Shaul Aloni, Alex Zettl
We demonstrate the fabrication of individual nanopores in hexagonal boron nitride (h-BN) with atomically precise control of the pore shape and size. Previous methods of pore production in other 2D materials typically create pores with irregular geometry and imprecise diameters. In contrast, other studies have shown that with careful control of electron irradiation, defects in h-BN grow with pristine zig-zag edges at quantized triangular sizes, but they have failed to demonstrate production and control of isolated defects...
November 8, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29115036/cyanide-assembled-d10-coordination-polymers-and-cycles-excited-state-metallophilic-modulation-of-solid-state-luminescence
#4
Igor O Koshevoy, Andrey Belyaev, Toni Eskelinen, Thuy Minh Dau, Yana Yu Ershova, Alexei S Melnikov, Sergey P Tunik, Pipsa Hirva
The series of cyanide-bridged coordination polymers [(P2)CuCN]n (1), [(P2)Cu{M(CN)2}]n (M = Cu 3, Ag 4, Au 5) and molecular tetrametallic clusters [{(P4)MM´(CN)}2]2+ (MM´ = Cu2 6, Ag2 7, AgCu 8, AuCu 9, AuAg 10) were obtained using the bidentate P2 and tetradentate P4 phosphane ligands. All title complexes were crystallographically characterized to reveal zig-zag chain arrangement for 1 and 3-5, while 6-10 possess metallocyclic frameworks with different degree of metal-metal bonding. The d10-d10 interactions were evaluated by QTAIM computational approach...
November 8, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/29081962/supramolecular-assembly-of-a-phosphole-based-moiety-into-nanostructures-dictated-by-alkynylplatinum-ii-terpyridine-complexes-through-non-covalent-pt%C3%A2-%C3%A2-%C3%A2-pt-and-%C3%AF-%C3%AF-stacking-interactions-synthesis-characterization-photophysics-and-self-assembly-behaviors
#5
Sammual Yu-Lut Leung, Sloane Evariste, Christophe Lescop, Muriel Hissler, Vivian Wing-Wah Yam
A new class of platinum(ii) terpyridine complexes with a phosphole-derived bridging alkynyl ligand have been prepared. The X-ray crystal structure of complex 2 has been determined, and reveals a polymeric zig-zag chain structure with the existence of π-π stacking interactions. The photophysical properties have also been studied, with (3)MLCT/(3)LLCT phosphorescence exhibited in degassed CH2Cl2; the energy of which is varied by the π-conjugation of the terpyridine ligands. The solvent-induced assembly of complex 1 has been studied...
June 1, 2017: Chemical Science
https://www.readbyqxmd.com/read/29067379/an-unusual-zig-zag-1d-copper-ii-coordination-polymer-displaying-magnetic-phase-transition
#6
Jun Wang, Bao-Hong Li, Lu Lu, Jian-Qiang Liu, Hiroshi Sakiyama, Abhinav Kumar
An unusual Cu(ii) coordination polymer [Cu(Him)2(L)] (1) having a 4,4'-{[1,2-phenylene bis-(methylene)]bis(oxy)}dibenzoic acid ligand and an imidazole ligand possessing a 1D zig-zag chain was constructed and its magnetic behaviour was investigated, which indicated a magnetic phase transition below 25 K as well as long-range magnetic ordering.
November 14, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/29038538/correlated-states-in-%C3%AE-li2iro3-driven-by-applied-magnetic-fields
#7
Alejandro Ruiz, Alex Frano, Nicholas P Breznay, Itamar Kimchi, Toni Helm, Iain Oswald, Julia Y Chan, R J Birgeneau, Zahirul Islam, James G Analytis
Magnetic honeycomb iridates are thought to show strongly spin-anisotropic exchange interactions which, when highly frustrated, lead to an exotic state of matter known as the Kitaev quantum spin liquid. However, in all known examples these materials magnetically order at finite temperatures, the scale of which may imply weak frustration. Here we show that the application of a relatively small magnetic field drives the three-dimensional magnet β-Li2IrO3 from its incommensurate ground state into a quantum correlated paramagnet...
October 16, 2017: Nature Communications
https://www.readbyqxmd.com/read/28990035/meso-to-meso-2-5-pyrrolylene-bridged-zig-zag-porphyrin-arrays
#8
Senmiao Zhang, Jun Oh Kim, Yajie Li, Bin Wen, Mingbo Zhou, Shubin Liu, Naoki Aratani, Ling Xu, Dongho Kim, Jianxin Song
meso-to-meso 2,5-Pyrrolylene bridged zig-zag porphyrin arrays have been synthesized via a stepwise Suzuki-Miyaura cross coupling reaction. Both the dimeric and trimeric structures of Zn(II) porphyrin were confirmed by X-ray diffraction analysis. DFT calculations indicate that the porphyrin oligomers are all in zig-zag conformations. The UV/Vis absorption and emission spectra of these porphyrin oligomers were red-shifted as the number of their porphyrin units increased.
October 9, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/28951908/vertically-standing-nanoporous-al-ag-zig-zag-silver-nanorod-arrays-for-highly-active-sers-substrates
#9
Ankita Rajput, Samir Kumar, Jitendra P Singh
Surface enhanced Raman scattering (SERS) has emerged as a promising technique for chemical and biological sensing. "Hot spots" are the areas on noble metal nanostructures where light is highly concentrated into small volumes and enhances the local electromagnetic field near the metal nanostructures. These hot spots have been claimed to provide extraordinary enhancements to the SERS signal. Here, we report the fabrication of nanoporous zig-zag Ag nanostructures with built-in high density hot spots. The zig-zag Ag nanostructures were fabricated by glancing angle deposition of Ag and Al, with Al deposited on the edges of the zig-zag structure during growth...
September 27, 2017: Analyst
https://www.readbyqxmd.com/read/28950843/a-new-clinical-test-for-sensorimotor-function-of-the-hand-development-and-preliminary-validation
#10
Ulrik Röijezon, Ragnar Faleij, Petros Karvelis, George Georgoulas, George Nikolakopoulos
BACKGROUND: Sensorimotor disturbances of the hand such as altered neuromuscular control and reduced proprioception have been reported for various musculoskeletal disorders. This can have major impact on daily activities such as dressing, cooking and manual work, especially when involving high demands on precision and therefore needs to be considered in the assessment and rehabilitation of hand disorders. There is however a lack of feasible and accurate objective methods for the assessment of movement behavior, including proprioception tests, of the hand in the clinic today...
September 26, 2017: BMC Musculoskeletal Disorders
https://www.readbyqxmd.com/read/28934818/effects-of-zinc-alpha2-glycoprotein-on-lipid-metabolism-of-liver-in-high-fat-diet-induced-obese-mice
#11
Guoqiang Fan, Yu Qiao, Shixing Gao, Jun Guo, Ruqian Zhao, Xiaojing Yang
Zinc alpha2 glycoprotein (ZAG) is a new type of adipokine involved in adipose tissue mobilization, however, little is known about its lipid metabolism effect in liver. Therefore, we investigated the effects of ZAG in the regulation of hepatic lipid accumulation. Mice were randomly divided into two groups; one was fed a normal diet and another was fed a high-fat diet for eight weeks to establish obesity model. After that, the normal diet group was divided into ND (injection of pcDNA3.1) and NDZ (injection of ZAG recombinant plasmid) and the high-fat diet group was divided into HF (injection of pcDNA3...
October 2017: Hormone and Metabolic Research, Hormon- und Stoffwechselforschung, Hormones et Métabolisme
https://www.readbyqxmd.com/read/28894862/a-novel-polyoxometalate-based-hybrid-containing-a-2d-como8o26-%C3%A2-structure-as-the-anode-for-lithium-ion-batteries
#12
Xiaoxia Chen, Zhi Wang, Ranran Zhang, Liqiang Xu, Di Sun
The proof-of-principle of an unusual fused γ-[Mo8O26](4-) chain as an inorganic ligand is presented for the first time. By sharing two Mo-O edges, the γ-[Mo8O26](4-) subunits are propagated into a one-dimensional (1D) zig-zag chain, which acts as a purely inorganic ligand binding octahedral Co(ii) centers into a two-dimensional (2D) [CoMo8O26]∞ sheet. This material exhibits high initial reversible specific capacity and stable reversible capacity when applied as an anode for lithium-ion batteries (LIBs).
September 21, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/28857048/spectral-and-magnetic-properties-of-na2ruo3
#13
Vladimir V Gapontsev, Ernst Z Kurmaev, Clastin I Sathish, Seokhwan Yun, Je-Geun Park, Sergey V Streltsov
We present measurements of resistivity, x-ray absorption (XAS) and emission (XES) spectroscopy together with ab initio band structure calculations for quasi two dimensional ruthenate Na2RuO3. Density function calculations (DFT) and XAS and XES spectra both show that Na2RuO3 is a semiconductor with an activation energy of  ∼80 meV. Our DFT calculations reveal large magneto-elastic coupling in Na2RuO3 and predict that the ground state of Na2RuO3 should be antiferromagnetic zig-zag.
October 11, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28855255/single-molecule-force-spectroscopy-on-histone-h4-tail-cross-linked-chromatin-reveals-fiber-folding
#14
Artur Kaczmarczyk, Abdollah Allahverdi, Thomas B Brouwer, Lars Nordenskiöld, Nynke H Dekker, John van Noort
The eukaryotic genome is highly compacted into a protein-DNA complex called chromatin. The cell controls access of transcriptional regulators to chromosomal DNA via several mechanisms that act on chromatin-associated proteins and provide a rich spectrum of epigenetic regulation. Elucidating the mechanisms that fold chromatin fibers into higher-order structures is therefore key to understanding the epigenetic regulation of DNA accessibility. Here, using histone H4-V21C and histone H2A-E64C mutations, we employed single-molecule force spectroscopy to measure the unfolding of individual chromatin fibers that are reversibly cross-linked through the histone H4 tail...
October 20, 2017: Journal of Biological Chemistry
https://www.readbyqxmd.com/read/28814962/circulating-zinc-%C3%AE-2-glycoprotein-levels-are-low-in-newly-diagnosed-patients-with-metabolic-syndrome-and-correlate-with-adiponectin
#15
Lu Lei, Kejia Li, Ling Li, Xia Fang, Tingting Zhou, Cheng Zhang, Yong Luo, Hua Liu, Xiaoqiang Li, Hongting Zheng, Lin Zhang, Gangyi Yang, Lin Gao
BACKGROUND: Zinc-α2-glycoprotein (ZAG) is a novel adipokine that reduces insulin resistance, protecting against type 2 diabetes. However, past studies have been contradictory. This cross-sectional study aims to investigate the association of circulating ZAG with metabolic syndrome (MetS) in middle-aged and older Chinese adults. METHODS: Four hundred eighty nine individuals (234 healthy controls and 255 MetS patients) were examined. All individuals were screened for MetS according to the diagnostic guidelines of the United States National Cholesterol Education Program (NCEP) Expert Panel Adult Treatment Panel (ATP) III criteria...
2017: Nutrition & Metabolism
https://www.readbyqxmd.com/read/28808721/unveiling-universal-trends-for-the-energy-level-alignment-in-organic-oxide-interfaces
#16
José I Martínez, Fernando Flores, José Ortega, Sylvie Rangan, Charles M Ruggieri, Robert A Bartynski
In this perspective we present a comprehensive analysis of the energy level alignment at the interface between an organic monolayer (organic = perylenetetracarboxylic dianhydride, PTCDA, zinc tetraphenylporphyrin, Zn-TPP, and tetracyanoquinodimethane, TCNQ) and a prototypical oxide surface, TiO2(110), looking for universal behaviours. PTCDA shows a physisorbed interaction with TiO2 and a small interface dipole potential with its highest occupied molecular orbital (HOMO) energy level located in the oxide energy gap and the lowest occupied molecular orbital (LUMO) energy level located above the oxide conduction band minimum, EC...
September 20, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28801803/the-adsorption-of-no-nh3-n2-on-carbon-surface-a-density-functional-theory-study
#17
Jiayong Wang, Mo Yang, Debing Deng, Shuxia Qiu
To explore the adsorption mechanism of NO, NH3, N2 on a carbon surface, and the effect of basic and acidic functional groups, density functional theory was employed to investigate the interactions between these molecules and carbon surfaces. Molecular electrostatic potential, Mulliken population analyses, reduced density gradient, and Mayer bond order analyses were used to clarify the adsorption mechanism. The results indicate that van der Waals interactions are responsible for N2 physisorption, and N2 is the least likely to adsorb on a carbon surface...
August 11, 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28792978/an-upper-palaeolithic-engraved-human-bone-associated-with-ritualistic-cannibalism
#18
Silvia M Bello, Rosalind Wallduck, Simon A Parfitt, Chris B Stringer
Cut-marked and broken human bones are a recurrent feature of Magdalenian (~17-12,000 years BP, uncalibrated dates) European sites. Human remains at Gough's Cave (UK) have been modified as part of a Magdalenian mortuary ritual that combined the intensive processing of entire corpses to extract edible tissues and the modification of skulls to produce skull-cups. A human radius from Gough's Cave shows evidence of cut marks, percussion damage and human tooth marks, indicative of cannibalism, as well as a set of unusual zig-zagging incisions on the lateral side of the diaphysis...
2017: PloS One
https://www.readbyqxmd.com/read/28792846/nanodosimetric-simulation-of-direct-ion-induced-dna-damage-using-different-chromatin-geometry-models
#19
N T Henthorn, J W Warmenhoven, M Sotiropoulos, R I Mackay, K J Kirkby, M J Merchant
Monte Carlo based simulation has proven useful in investigating the effect of proton-induced DNA damage and the processes through which this damage occurs. Clustering of ionizations within a small volume can be related to DNA damage through the principles of nanodosimetry. For simulation, it is standard to construct a small volume of water and determine spatial clusters. More recently, realistic DNA geometries have been used, tracking energy depositions within DNA backbone volumes. Traditionally a chromatin fiber is built within the simulation and identically replicated throughout a cell nucleus, representing the cell in interphase...
August 9, 2017: Radiation Research
https://www.readbyqxmd.com/read/28773170/linear-static-behavior-of-damaged-laminated-composite-plates-and-shells
#20
Francesco Tornabene, Nicholas Fantuzzi, Michele Bacciocchi
A mathematical scheme is proposed here to model a damaged mechanical configuration for laminated and sandwich structures. In particular, two kinds of functions defined in the reference domain of plates and shells are introduced to weaken their mechanical properties in terms of engineering constants: a two-dimensional Gaussian function and an ellipse shaped function. By varying the geometric parameters of these distributions, several damaged configurations are analyzed and investigated through a set of parametric studies...
July 17, 2017: Materials
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