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quantum magnetic analyser

Peter B Karadakov, Josh Kirsopp
The carbon-carbon bonds in the ground states of C2 and C2H2, at their equilibrium geometries, are compared by analysing the changes in the off-nucleus magnetic shielding tensor within the space surrounding each of these molecules. A wide range of quantum-chemical approaches, including full-valence CASSCF-GIAO, CCSD(T)-GIAO and CCSDT-GIAO, all with the cc-pVQZ basis set, as well as HF-GIAO and MP2-GIAO, with the cc-pVQZ, cc-pV5Z and cc-pV6Z basis sets, show that the surroundings of the carbon-carbon bond in C2 are more shielded than those of the carbon-carbon bond in C2H2...
July 17, 2017: Chemistry: a European Journal
Navadeep Shrivastava, L U Khan, J M Vargas, Carlos Ospina, J A Q Coaquira, Giorgio Zoppellaro, H F Brito, Yasir Javed, D K Shukla, M C F C Felinto, Surender K Sharma
Luminescence-tunable multicolored LaF3:xCe(3+),xGd(3+),yEu(3+) (x = 5; y = 1, 5, 10, and 15 mol%) nanoparticles have been synthesized via a low cost polyol method. Powder X-ray diffraction and high-resolution transmission electron microscopy studies confirm the hexagonal phase of the LaF3:xCe(3+),xGd(3+),yEu(3+) nanophosphors with average sizes (oval shape) ranging from 5 to 7 nm. Energy-dispersive X-ray spectroscopy analyses show the uniform distribution of Ce(3+), Gd(3+), and Eu(3+) dopants in the LaF3 host matrix...
July 11, 2017: Physical Chemistry Chemical Physics: PCCP
Abinael B Oliveira, Knut Bakke
Quantum effects on a neutral particle (atom or molecule) with an induced electric dipole moment are investigated when it is subject to the Kratzer potential and a scalar potential proportional to the radial distance. In addition, this neutral is placed in a region with electric and magnetic fields. This system is analysed in both non-rotating and rotating reference frames. Then, it is shown that bound state solutions to the Schrödinger equation can be achieved and, in the search for polynomial solutions to the radial wave function, a restriction on the values of the cyclotron frequency is analysed in both reference frames...
June 2017: Royal Society Open Science
Tsutomu Yamabayashi, Keiichi Katoh, Brian K Breedlove, Masahiro Yamashita
Single-molecule magnet (SMM) properties of crystals of a terbium(III)-phthalocyaninato double-decker complex with different molecular packings (1: TbPc₂, 2: TbPc₂·CH₂Cl₂) were studied to elucidate the relationship between the molecular packing and SMM properties. From single crystal X-ray analyses, the high symmetry of the coordination environment of 2 suggested that the SMM properties were improved. Furthermore, the shorter intermolecular Tb-Tb distance and relative collinear alignment of the magnetic dipole in 2 indicated that the magnetic dipole-dipole interactions were stronger than those in 1...
June 15, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
Y T Angel Wong, Johannes Landmann, Maik Finze, David L Bryce
The J((11)B,(11)B) coupling constants of various salts of the electron-precise hexacyanodiborane(6) dianion, [B2(CN)6](2-), were obtained using (11)B double-quantum-filtered (DQF) J-resolved solid-state nuclear magnetic resonance (SSNMR) spectroscopy. Our results show that the magnitude of the DQF J splitting is influenced by both the crystallographic symmetry of the system and the presence of dynamics. The splittings are amplified by a factor of 3 as compared to the corresponding theoretical J coupling constants for cases where (1) there is an absence of dynamics but the boron pairs are crystallographically equivalent or (2) the boron pairs are crystallographically inequivalent but are rendered magnetically equivalent on the time scale of the experiment due to dynamic disorder, which was identified by (11)B and (13)C SSNMR experiments...
June 21, 2017: Journal of the American Chemical Society
Thomas Schweigler, Valentin Kasper, Sebastian Erne, Igor Mazets, Bernhard Rauer, Federica Cataldini, Tim Langen, Thomas Gasenzer, Jürgen Berges, Jörg Schmiedmayer
Quantum systems can be characterized by their correlations. Higher-order (larger than second order) correlations, and the ways in which they can be decomposed into correlations of lower order, provide important information about the system, its structure, its interactions and its complexity. The measurement of such correlation functions is therefore an essential tool for reading, verifying and characterizing quantum simulations. Although higher-order correlation functions are frequently used in theoretical calculations, so far mainly correlations up to second order have been studied experimentally...
May 17, 2017: Nature
Phitchan Sricharoen, Nunticha Limchoowong, Yonrapach Areerob, Prawit Nuengmatcha, Suchila Techawongstien, Saksit Chanthai
Fe3O4/hydroxyapatite/graphene quantum dots (Fe3O4/HAP/GQDs) nanocomposite was synthesized and used as a novel magnetic adsorbent. This nanocomposite was characterized using scanning electron microscopy, transmission electron microscopy, Fourier transform infrared spectroscopy, X-ray diffraction, energy dispersive X-ray spectroscopy, and magnetization property. The Fe3O4/HAP/GQDs was applied to pre-concentrate copper residues in Thai food ingredients (so-called "Tom Yum Kung") prior to determination by inductively coupled plasma-atomic emission spectrometry...
July 2017: Ultrasonics Sonochemistry
E P Amaladass, T R Devidas, Shilpam Sharma, Awadhesh Mani
We report a comparative magnetotransport study on pristine and annealed Bi2SeTe2 single crystals. The pristine sample shows a metallic trend from 300 to 180 K, and an insulating behavior for T  <  180 K, whereas the annealed sample exhibits an insulating nature in the entire 4.2-300 K temperature range. Magnetoresistance (MR) of pristine and annealed samples reveals contrasting behaviour as a function of temperature (T) and magnetic field (B). At 4.2 K, the pristine sample shows weak antilocalization (WAL) behavior at low fields and transforms to weak localization (WL) behavior (negative MR) for B  >  2...
May 4, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
Yonghui Chen, Chen Xu, Yibo Zhou, Khan Maaz, Huijun Yao, Dan Mo, Shuangbao Lyu, Jinglai Duan, Jie Liu
Parallel arrays of Ni nanotubes with an external diameter of 150 nm, a wall thickness of 15 nm, and a length of 1.2 ± 0.3 µm were successfully fabricated in ion-track etched polycarbonate (PC) templates by electrochemical deposition. The morphology and crystal structure of the nanotubes were characterized by scanning electron microscopy (SEM), transmission electron microscopy (TEM), and X-ray diffraction (XRD). Structural analyses indicate that Ni nanotubes have a polycrystalline structure with no preferred orientation...
December 1, 2016: Nanomaterials
Veronika Lambinet, Michael E Hayden, Katharina Reigl, Surath Gomis, Gerhard Gries
Previous studies of magnetoreception in honey bees, Apis mellifera, focused on the identification of magnetic material, its formation, the location of the receptor and potential underlying sensory mechanisms, but never directly linked magnetic material to a magnetoreceptive function. In our study, we demonstrate that ferromagnetic material consistent with magnetite plays an integral role in the bees' magnetoreceptor. Subjecting lyophilized and pelletized bee tagmata to analyses by a superconducting quantum interference device generated a distinct hysteresis loop for the abdomen but not for the thorax or the head of bees, indicating the presence of ferromagnetic material in the bee abdomen...
March 29, 2017: Proceedings. Biological Sciences
A Amjad, A Figuerola, L Sorace
The present study focuses on the dynamic magnetic behaviour of exchange coupled 3d-4f complexes containing the scarcely investigated non-Kramers Tm(3+) center, the 3d metal ions being either the low-spin Fe(3+) (1) or the diamagnetic Co(3+) (2) ion. Both complexes display field-induced slow relaxation of magnetization. The field and temperature dependences of the relaxation rate provided indication of relevant contributions from quantum tunnelling, direct, Orbach and Raman processes, with only minor effects from exchange coupling interactions...
March 21, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
Victor D Schepkin, Andreas Neubauer, Armin M Nagel, Thomas F Budinger
Potassium and sodium specific binding in vivo were explored at 21.1T by triple quantum (TQ) magnetic resonance (MR) signals without filtration to achieve high sensitivities and precise quantifications. The pulse sequence used time proportional phase increments (TPPI). During simultaneous phase-time increments, it provided total single quantum (SQ) and TQ MR signals in the second dimension at single and triple quantum frequencies, respectively. The detection of both TQ and SQ signals was performed at identical experimental conditions and the resulting TQ signal equals 60±3% of the SQ signal when all ions experience sufficient time for binding...
March 6, 2017: Journal of Magnetic Resonance
Savit Andotra, Sandeep Kumar, Mandeep Kour, Vikas, Chayawan, Vishal Sharma, Sundeep Jaglan, Sushil K Pandey
Vanadium(III) tris(dithiocarbonates), [(ROCS2)3V] (R=o-, m-, p-CH3C6H4 and 4-Cl-3-CH3C6H3) and donor stabilized addition complexes [(ROCS2)2V(Cl)·L] [L=NC5H5 or P(C6H5)3] were synthesized and characterized by elemental analyses, IR, mass, TGA/DTA, SEM magnetic susceptibility and heteronuclear NMR ((1)H, (13)C and (31)P) spectroscopic studies. The cytotoxicity of the complexes was measured in vitro using the cultivated human cell lines. In addition, the antioxidant activities of the ligands and its vanadium complexes were also investigated through their scavenging effect on DPPH radicals...
March 6, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Marco T Manzoni, Ludwig Mathey, Darrick E Chang
Cold atoms coupled to photonic crystals constitute an exciting platform for exploring quantum many-body physics. For example, such systems offer the potential to realize strong photon-mediated forces between atoms, which depend on the atomic internal (spin) states, and where both the motional and spin degrees of freedom can exhibit long coherence times. An intriguing question then is whether exotic phases could arise, wherein crystalline or other spatial patterns and spin correlations are fundamentally tied together, an effect that is atypical in condensed matter systems...
March 8, 2017: Nature Communications
Ju-Qing Huang, Rui-Ting Qi, Mei-Rong Pang, Cong Liu, Guang-Yu Li, Ying Zhang
Bamboo shavings, the outer or intermediate layer of bamboo stems, are the bulk of by-products produced in bamboo processing. In this study we investigated the isolation, chemical characterization, and immunostimulatory activity in vitro of the hemicelluloses from bamboo shavings. Shavings were first pretreated by steam explosion. The optimal pretreatment was found to be steam explosion at 2.2 MPa for 1 min. Following this pretreatment, the yield of hemicelluloses reached (2.05±0.22)% (based on the dry dewaxed raw materials), which was 5...
2017: Journal of Zhejiang University. Science. B
A Paduan-Filho, A P Vieira, J G A Ramon, R S Freitas
From experimental and theoretical analyses of magnetic and specific-heat properties, we present the complete magnetic phase diagram of the quasi-1D antiferromagnet Cu(N2H5)2(SO4)2. On cooling and at zero magnetic field this compound enters a 1D regime with short-range magnetic correlations, marked by a broad maximum in the specific heat and magnetic susceptibility at [Formula: see text] K, followed by a tridimensional antiferromagnetically ordered phase below [Formula: see text] K induced by small interchain couplings...
October 28, 2016: Journal of Physics. Condensed Matter: An Institute of Physics Journal
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...
December 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
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