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quantum magnetic analyser

Robert W Newberry, Ronald T Raines
Current limitations in de novo protein structure prediction and design suggest an incomplete understanding of the interactions that govern protein folding. Here we demonstrate that previously unappreciated hydrogen bonds occur within proteins between the amide proton and carbonyl oxygen of the same residue. Quantum calculations, infrared spectroscopy, and nuclear magnetic resonance spectroscopy show that these interactions share hallmark features of canonical hydrogen bonds. Biophysical analyses demonstrate that selective attenuation or enhancement of these C5 hydrogen bonds affects the stability of synthetic β-sheets...
October 17, 2016: Nature Chemical Biology
Sudershan Kumar, Hemlata Vashisht, Lukman O Olasunkanmi, Indra Bahadur, Hemant Verma, Gurmeet Singh, Ime B Obot, Eno E Ebenso
Polyurethane based tri-block copolymers namely poly(N-vinylpyrrolidone)-b-polyurethane-b-poly(N-vinylpyrrolidone) (PNVP-PU) and poly(dimethylaminoethylmethacrylate)-b-polyurethane-b-poly(dimethylaminoethylmethacrylate) (PDMAEMA-PU) were synthesized through atom transfer radical polymerization (ATRP) mechanism. The synthesized polymers were characterized using nuclear magnetic resonance (NMR) spectroscopy and gel permeation chromatography (GPC) methods. The corrosion inhibition performances of the compounds were investigated on mild steel (MS) in 0...
2016: Scientific Reports
Jinyu Liu, Jin Hu, Huibo Cao, Yanglin Zhu, Alyssa Chuang, D Graf, D J Adams, S M A Radmanesh, L Spinu, I Chiorescu, Zhiqiang Mao
Layered compounds AMnBi2 (A = Ca, Sr, Ba, or rare earth element) have been established as Dirac materials. Dirac electrons generated by the two-dimensional (2D) Bi square net in these materials are normally massive due to the presence of a spin-orbital coupling (SOC) induced gap at Dirac nodes. Here we report that the Sb square net in an isostructural compound BaMnSb2 can host nearly massless Dirac fermions. We observed strong Shubnikov-de Haas (SdH) oscillations in this material. From the analyses of the SdH oscillations, we find key signatures of Dirac fermions, including light effective mass (~0...
2016: Scientific Reports
Abinael B Oliveira, Knut Bakke
The behaviour of a neutral particle (atom, molecule) with an induced electric dipole moment in a region with a uniform effective magnetic field under the influence of the Kratzer potential (Kratzer 1920 Z. Phys. 3, 289-307. (doi:10.1007/BF01327754)), and rotating effects is analysed. It is shown that the degeneracy of the Landau-type levels is broken and the angular frequency of the system acquires a new contribution that stems from the rotation effects. Moreover, in the search for bound state solutions, it is shown that the possible values of this angular frequency of the system are determined by the quantum numbers associated with the radial modes and the angular momentum, the angular velocity of the rotating frame and by the parameters associated with the Kratzer potential...
June 2016: Proceedings. Mathematical, Physical, and Engineering Sciences
Yan Zhang, Lina Zhang, Qingkun Kong, Shenguang Ge, Mei Yan, Jinghua Yu
Graphitic carbon nitride (g-C3N4) materials with a layered structure have unusual physicochemical properties. Herein it was shown that g-C3N4 quantum dots (QDs) obtained through a thermal-chemical etching route exhibited attractive upconversion and electrochemiluminescence (ECL) properties. After modification on nanoporous gold (NPG) with a sponge-like porous structure, g-C3N4 QDs were employed to fabricate an ECL sensor for the determination of Pb(2+) using target - dependent DNAzyme as the recognition unit...
October 2016: Analytical and Bioanalytical Chemistry
Hirohisa Komatsu, Katsuhiro Wada, Terumitsu Kanjoh, Hideaki Miyashita, Mayumi Sato, Masanobu Kawachi, Masami Kobayashi
In this review, we introduce our recent studies on divinyl chlorophylls functioning in unique marine picoplankton Prochlorococcus sp. (1) Essential physicochemical properties of divinyl chlorophylls are compared with those of monovinyl chlorophylls; separation by normal-phase and reversed-phase high-performance liquid chromatography with isocratic eluent mode, absorption spectra in four organic solvents, fluorescence information (emission spectra, quantum yields, and life time), circular dichroism spectra, mass spectra, nuclear magnetic resonance spectra, and redox potentials...
June 23, 2016: Photosynthesis Research
Jian Guo, Naoto Hirasaki, Yuji Miyata, Kazunari Tanaka, Takashi Tanaka, Xiao Wu, Yusuke Tahara, Kiyoshi Toko, Toshiro Matsui
The current study demonstrated that theasinensin A (TSA) had a potential to form the complex with hydrophobic Trp-containing dipeptides, and to reduce their membrane potential by artificial-lipid membrane taste sensor. At a 1:3 molar ratio of the 6 Trp-containing dipeptides together with TSA, we observed a significant chemical shift of the protons of the dipeptides (Δδ) to a high magnetic field, when analyzed using 1H-nuclear-magnetic resonance (NMR) spectroscopy. The Δδ values were correlated with the hydrophobicity (log P) of the dipeptides and significant correlations were obtained (P = 0...
2016: PloS One
H Takatsu, S Onoda, S Kittaka, A Kasahara, Y Kono, T Sakakibara, Y Kato, B Fåk, J Ollivier, J W Lynn, T Taniguchi, M Wakita, H Kadowaki
A hidden order that emerges in the frustrated pyrochlore Tb_{2+x}Ti_{2-x}O_{7+y} with T_{c}=0.53  K is studied using specific heat, magnetization, and neutron scattering experiments on a high-quality single crystal. Semiquantitative analyses based on a pseudospin-1/2 Hamiltonian for ionic non-Kramers magnetic doublets demonstrate that it is an ordered state of electric quadrupole moments. The elusive spin liquid state of the nominal Tb_{2}Ti_{2}O_{7} is most likely a U(1) quantum spin-liquid state.
May 27, 2016: Physical Review Letters
Brice Gabrielle, Emmanuel Gomez, Jean-Pierre Korb
We present improved analyses of rheometric torque measurements as well as (1)H double-quantum (DQ) nuclear magnetic resonance (NMR) buildup data on polymer networks of industrial compounds. This latter DQ NMR analysis allows finding the distribution of an orientation order parameter (Dres) resulting from the noncomplete averaging of proton dipole-dipole couplings within the cross-linked polymer chains. We investigate the influence of the formulation (filler and vulcanization systems) as well as the process (curing temperature) ending to the final polymer network...
June 23, 2016: Journal of Physical Chemistry. B
Pablo R Zangara, Denise Bendersky, Patricia R Levstein, Horacio M Pastawski
A local excitation in a quantum many-spin system evolves deterministically. A time-reversal procedure, involving the inversion of the signs of every energy and interaction, should produce the excitation revival. This idea, experimentally coined in nuclear magnetic resonance, embodies the concept of the Loschmidt echo (LE). While such an implementation involves a single spin autocorrelation M(1,1), i.e. a local LE, theoretical efforts have focused on the study of the recovery probability of a complete many-body state, referred to here as global or many-body LE MMB Here, we analyse the relation between these magnitudes, with regard to their characteristic time scales and their dependence on the number of spins N We show that the global LE can be understood, to some extent, as the simultaneous occurrence of N independent local LEs, i...
June 13, 2016: Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences
Kai-Wen Huang, Jen-Jie Chieh, Shu-Hsien Liao, Wen-Chun Wei, Pei-Yi Hsiao, Hong-Chang Yang, Herng-Er Horng
After a needle biopsy, immunohistochemistry is generally used to stain tissue slices for clinically confirming tumours. Currently, tissue slices are immersed in a bioprobe-linked fluorescent reagent for several minutes, washed to remove the unbound reagent, and then observed using a fluorescence microscope. However, the observation must be performed by experienced pathologists, and producing a qualitative analysis is time consuming. Therefore, this study proposes a novel scanning superconducting quantum interference device biosusceptometry (SSB) method for avoiding these drawbacks...
June 10, 2016: Nanotechnology
Wan-Lu Li, Tian Jian, Xin Chen, Teng-Teng Chen, Gary V Lopez, Jun Li, Lai-Sheng Wang
Monolayer-boron (borophene) has been predicted with various atomic arrangements consisting of a triangular boron lattice with hexagonal vacancies. Its viability was confirmed by the observation of a planar hexagonal B36 cluster with a central six-membered ring. Here we report a planar boron cluster doped with a transition-metal atom in the boron network (CoB18 (-) ), suggesting the prospect of forming stable hetero-borophenes. The CoB18 (-) cluster was characterized by photoelectron spectroscopy and quantum chemistry calculations, showing that its most stable structure is planar with the Co atom as an integral part of a triangular boron lattice...
June 20, 2016: Angewandte Chemie
Maria Kasprzak, Małgorzata Fabijańska, Lilianna Chęcińska, Leszek Szmigiero, Justyn Ochocki
This work presents the synthesis, spectroscopic properties and single-crystal X-ray examination of the structure of 3-hydroxyiminoflavanone and its palladium complex. It presents the results of NMR (Nuclear Magnetic Resonance) spectroscopy, electron-density studies based on X-ray wavefunction refinement and theoretical calculations combined with QTAIM (Quantum Theory of Atoms in Molecules) and ELI-D (Electron Localizability Indicator) analyses. These offer an interesting new insight into the structures and behavior of flavanone and its complex, in solid state and in solution...
2016: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
Giovanna Ferraioli, Raffaella Lissandrin, Carmine Tinelli, Luigia Scudeller, Federico Bonetti, Mabel Zicchetti, Filomena Longo, Mauro Murgia, Stefano Bernuzzi, Marco Zecca, Paolo Casula, Antonio Piga, Carlo Filice
RATIONALE FOR THE STUDY: This cross-sectional multicenter study was conducted to investigate any difference in liver stiffness measurements (LSM), evaluated by transient elastography, between patients affected by β thalassaemia major, with and without hepatitis C virus (HCV) infection, and healthy blood donors (controls). Secondary aim was to assess any correlation between transient elastography and serum ferritin, liver magnetic resonance imaging (MRI) T2* or superconductive quantum interference device (SQUID) liver susceptometry values...
May 2016: Annals of Hepatology
Daniel Aravena, Diego Venegas-Yazigi, Eliseo Ruiz
The finding of high-spin molecules that could behave as conventional magnets has been one of the main challenges in Molecular Magnetism. Here, the exchange interactions, present in the highest-spin molecule published in the literature, Fe42, have been analysed using theoretical methods based on Density Functional Theory. The system with a total spin value S = 45 is formed by 42 iron centres containing 18 high-spin Fe(III) ferromagnetically coupled and 24 diamagnetic low-spin Fe(II) ions. The bridging ligands between the two paramagnetic centres are two cyanide ligands coordinated to the diamagnetic Fe(II) cations...
2016: Scientific Reports
Yuqing Huang, Yung-Ya Lin, Shuhui Cai, Yu Yang, Huijun Sun, Yanqin Lin, Zhong Chen
High spectral resolution in nuclear magnetic resonance (NMR) is a prerequisite for achieving accurate information relevant to molecular structures and composition assignments. The continuous development of superconducting magnets guarantees strong and homogeneous static magnetic fields for satisfactory spectral resolution. However, there exist circumstances, such as measurements on biological tissues and heterogeneous chemical samples, where the field homogeneity is degraded and spectral line broadening seems inevitable...
March 14, 2016: Journal of Chemical Physics
Andreas V Stier, Kathleen M McCreary, Berend T Jonker, Junichiro Kono, Scott A Crooker
In bulk and quantum-confined semiconductors, magneto-optical studies have historically played an essential role in determining the fundamental parameters of excitons (size, binding energy, spin, dimensionality and so on). Here we report low-temperature polarized reflection spectroscopy of atomically thin WS2 and MoS2 in high magnetic fields to 65 T. Both the A and B excitons exhibit similar Zeeman splittings of approximately -230 μeV T(-1) (g-factor ≃-4), thereby quantifying the valley Zeeman effect in monolayer transition-metal disulphides...
2016: Nature Communications
Guan Chee Loh
With the rise of 2D materials, such as graphene and transition metal dichalcogenides, as viable materials for numerous experimental applications, it becomes more necessary to maintain fine control of their properties. One expedient and efficacious technique to regulate their properties is surface functionalization. In this study, DFT calculations are performed on triangular MoS2 quantum dots (QDs) either partially or completely doped with nanoparticles (NPs) of the noble metals Au, Ag, and Pt. The effects of these dopants on the geometry, electronic properties, magnetic properties, and chemical bonding of the QDs are investigated...
April 18, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
Leonardo H R Dos Santos, Arianna Lanza, Alyssa M Barton, Jamie Brambleby, William J A Blackmore, Paul A Goddard, Fan Xiao, Robert C Williams, Tom Lancaster, Francis L Pratt, Stephen J Blundell, John Singleton, Jamie L Manson, Piero Macchi
The accurate electron density distribution and magnetic properties of two metal-organic polymeric magnets, the quasi-one-dimensional (1D) Cu(pyz)(NO3)2 and the quasi-two-dimensional (2D) [Cu(pyz)2(NO3)]NO3·H2O, have been investigated by high-resolution single-crystal X-ray diffraction and density functional theory calculations on the whole periodic systems and on selected fragments. Topological analyses, based on quantum theory of atoms in molecules, enabled the characterization of possible magnetic exchange pathways and the establishment of relationships between the electron (charge and spin) densities and the exchange-coupling constants...
February 24, 2016: Journal of the American Chemical Society
Juan Beltran-Huarac, Daysi Diaz-Diestra, Mohammed Bsatee, Jingzhou Wang, Wojciech M Jadwisienczak, Brad R Weiner, Gerardo Morell
We report the tuning of the internal Mn photoluminescence (PL) transition of magnetically-ordered Sr-doped lanthanum manganite (LSMO)/Mn-doped zinc sulfide (ZnS:Mn) nanocomposites (NCs) by applying a static magnetic field in the range of 0-1 T below the critical temperature of ∼225 K. To do that, we have systematically fabricated LSMO/ZnS:Mn at different concentrations (1:1, 1:3, 1:5 and 1:10 wt%) via a straightforward solid-state reaction. X-ray diffraction and Raman analyses reveal that both phases coexist with a high degree of crystallinity and purity...
February 26, 2016: Nanotechnology
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