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Alberto Brambilla, Andrea Picone, Dario Giannotti, Alberto Calloni, Giulia Berti, Gianlorenzo Bussetti, Simona Achilli, Guido Fratesi, Mario Italo Trioni, Giovanni Vinai, Piero Torelli, Giancarlo Panaccione, Lamberto Duò, Marco Finazzi, Franco Ciccacci
Interfaces between organic semiconductors and ferromagnetic metals offer intriguing opportunities in the rapidly developing field of organic spintronics. Understanding and controlling the spin-polarized electronic states at the interface is the key towards a reliable exploitation of this kind of systems. Here we propose an approach consisting in the insertion of a two-dimensional magnetic oxide layer at the interface, with the aim of both increasing the reproducibility of the interface preparation and offering a way for a further fine control over the electronic and magnetic properties...
November 17, 2017: Nano Letters
Petra Rovó, Rasmus Linser
Conformational exchange in proteins is a major determinant in protein functionality. In particular, the μs-ms timescale is associated with enzymatic activity and interactions between biological molecules. We show here that a comprehensive data set of R1ρ relaxation dispersion profiles employing multiple effective fields and tilt angles can be easily obtained in perdeuterated, partly back-exchanged proteins at fast magic-angle spinning and further complemented with chemical-exchange saturation transfer NMR experiments...
November 17, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
Anthony Szedlak, Spencer Sims, Nicholas Smith, Giovanni Paternostro, Carlo Piermarocchi
Modern time series gene expression and other omics data sets have enabled unprecedented resolution of the dynamics of cellular processes such as cell cycle and response to pharmaceutical compounds. In anticipation of the proliferation of time series data sets in the near future, we use the Hopfield model, a recurrent neural network based on spin glasses, to model the dynamics of cell cycle in HeLa (human cervical cancer) and S. cerevisiae cells. We study some of the rich dynamical properties of these cyclic Hopfield systems, including the ability of populations of simulated cells to recreate experimental expression data and the effects of noise on the dynamics...
November 17, 2017: PLoS Computational Biology
Jing Li, Guocheng Song, Junrong Yu, Yan Wang, Jing Zhu, Zuming Hu
Solution blow spinning (SBS) is an innovative process for spinning micro/nanofibers. In this paper, polyamic acid (PAA) nanofibers were fabricated via a SBS apparatus and then imidized into polyimide (PI) nanofibers via thermal process. The morphology and diameter distributions of PAA nanofibers were determined by scanning electron microscope (SEM) and Image Tool software, the processing parameters, including PAA concentration, solution feeding rate, gas pressure, nozzle size, and receiving distance were investigated in details...
November 17, 2017: Nanomaterials
Alexander Ruff, Alois Loidl, Stephan Krohns
Multiferroics, showing both ferroelectric and magnetic order, are promising candidates for future electronic devices. Especially, the fundamental understanding of ferroelectric switching is of key relevance for further improvements, which however is rarely reported in literature. On a prime example for a spin-driven multiferroic, LiCuVO₄, we present an extensive study of the ferroelectric order and the switching behavior as functions of external electric and magnetic fields. From frequency-dependent polarization switching and using the Ishibashi-Orihara theory, we deduce the existence of ferroelectric domains and domain-walls...
November 17, 2017: Materials
Thomas Brächer, Mathieu Fabre, Thomas Meyer, Tobias Fischer, Stéphane Auffret, Olivier Boulle, Ursula Ebels, Philipp Pirro, Gilles Gaudin
The miniaturization of CMOS devices becomes increasingly difficult due to fundamental limitations and the increase of leakage currents. Large research efforts are devoted to find alternative concepts that allow for a larger data-density and lower power consumption than conventional semiconductor approaches. Spin waves have been identified as a potential technology that can complement and outperform CMOS in complex logic applications, profiting from the fact that these waves enable wave computing on the nano-scale...
November 17, 2017: Nano Letters
Eduardo Festozo Vicente, Indra Dev Sahu, Edson Crusca, Luis Guilherme Mansor Basso, Claudia Elisabeth Munte, Antonio Jose Costa-Filho, Gary A Lorigan, Eduardo Maffud Maffud Cilli
Human dihydroorotate dehydrogenase (HsDHODH) enzyme has been studied as selective target for inhibitors to block the enzyme activity, intending to prevent proliferative diseases. The N-terminal microdomain seems to play an important role in the enzyme function. However, the molecular mechanism of action and dynamics of this region are not totally understood yet. This study analyzes the interaction and conformation in model membranes of HsDHODH microdomain using peptide analogues containing the paramagnetic amino acid TOAC at strategic positions...
November 17, 2017: Journal of Physical Chemistry. B
Dwaipayan Mukhopadhyay, Philippe S Nadaud, Matthew D Shannon, Christopher P Jaroniec
We demonstrate rapid quantitative measurements of site-resolved paramagnetic relaxation enhancements (PREs), which are a source of valuable structural restraints corresponding to electron-nucleus distances in the ~10-20 Å regime, in solid-state nuclear magnetic resonance (NMR) spectra of proteins containing covalent Cu(2+)-binding tags. Specifically, using protein GB1 K28C-EDTA-Cu(2+) mutant as a model, we show the determination of backbone amide (15)N longitudinal and (1)H transverse PREs within a few hours of experiment time based on proton-detected 2D or 3D correlation spectra recorded with magic-angle spinning frequencies ≥ ~60 kHz for samples containing ~10-50 nanomoles of (2)H,(13)C,(15)N-labeled protein back-exchanged in H2O...
November 17, 2017: Journal of Physical Chemistry Letters
Mei-Lan Chu, Hing-Chiu Chang, Hsiao-Wen Chung, Mustafa R Bashir, Jing Cai, Lei Zhang, Duohua Sun, Nan-Kuei Chen
PURPOSE: We report an approach, termed Repeated k-t-subsampling and artifact-minimization (ReKAM), for removing motion artifacts in free-breathing abdominal MRI. The method is particularly valuable for challenging patients who may not hold their breath for a long time or have irregular respiratory rate. METHODS: The ReKAM framework comprises one acquisition module and two reconstruction modules. A fast MRI sequence is used to repeatedly acquire multiple sets of k-t space data...
November 17, 2017: Medical Physics
Bikash Mandal, Jin Suk Chung, Sung Gu Kang
The geometric, magnetic, and electronic properties and the drug capturing abilities of Hofmann-type metal organic frameworks (MOFs) were examined using theoretical calculations. The detailed theoretical calculations predicted that the Hofmann sheet can have two different conformations, planar and twisted. The Ni-Co sheet was the most stable among the systems studied, whereas the Ni-Fe sheet was the least stable. All of the sheets were magnetic spin semiconductors, having Dirac-like and dispersionless bands, which give rise to a major spatial separation between the charge carriers upon excitation...
November 17, 2017: Physical Chemistry Chemical Physics: PCCP
Priyanka Garg, Indrani Choudhuri, Biswarup Pathak
Density functional theory calculations are performed to investigate the gas sensing properties (NO, NO2, NH3 and N2O) of pure and doped (B@, N@, and B-N@) stanene. Dispersion corrected (DFT-D3) density functional calculations show that doping improves the interaction between stanene and gas molecules. The extent of interaction between the system and gas molecules is further studied through charge density difference (CDD), electrostatic potential (ESP) and Bader charge analysis. The electronic properties of pure stanene + gases are studied with and without the effect of spin-orbit coupling...
November 17, 2017: Physical Chemistry Chemical Physics: PCCP
Yuan Fang, Tao Zheng, Lanxiang Liu, Dawei Gao, Qinglei Shi, Yanchao Dong, Dan Du
BACKGROUND: Simple diffusion delivery (SDD) has attained good effects with only tiny amounts of drugs. Fractional anisotropy (FA) and relaxation time T2* that indicate the integrity of fiber tracts and iron concentration within brain tissue were used to evaluate the therapeutic effect of SDD. PURPOSE: To evaluate therapeutic effect of SDD in the Parkinson's disease (PD) rat model with FA and T2* parameters. STUDY TYPE: Prospective case-control animal study...
November 17, 2017: Journal of Magnetic Resonance Imaging: JMRI
Houari Brahim, Boumediene Haddad, Sefia Brahim, Abdelkrim Guendouzi
The electronic structures and spectroscopic properties of two complexes [M(pic)3] (M = Ir, Rh) containing picolinate as bidentate ligands have been calculated by means density functional theory (DFT) and time-dependent DFT/TD-DFT using three hybrid functionals B3LYP, PBE0 and mPW1PW91. The PBE0 and mPW1PW91 functionals, which have the same HF exchange fraction (25%), give similar results and do not differ drastically from B3LYP results. Calculated geometric parameters of the complexes are in good agreement with the available experimental data...
November 17, 2017: Journal of Molecular Modeling
Zhong-Yi Li, Ya-Lan Xu, Xiang-Fei Zhang, Bin Zhai, Fu-Li Zhang, Jian-Jun Zhang, Chi Zhang, Su-Zhi Li, Guang-Xiu Cao
Four isostructural lanthanide coordination polymers with a phenylacetate (PAA(-)) ligand, [Ln(PAA)3(H2O)]n (Ln = Eu (1); Gd (2); Tb (3); Dy (4)), were synthesized under hydrothermal conditions. Complexes 1-4 display a one-dimensional (1D) wave chain structure bridged by the carboxylate of the PAA(-) ligand, which was generated via the in situ decarboxylation of phenylmalonic acid. Magnetic studies suggest the presence of ferromagnetic LnLn coupling in the 1D chain of 1-4. Meanwhile, 2 has a significant cryogenic magnetocaloric effect with the maximum -ΔSm of 26...
November 17, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
Eufemio Moreno-Pineda, Clément Godfrin, Franck Balestro, Wolfgang Wernsdorfer, Mario Ruben
Presently, one of the most ambitious technological goals is the development of devices working under the laws of quantum mechanics. One prominent target is the quantum computer, which would allow the processing of information at quantum level for purposes not achievable with even the most powerful computer resources. The large-scale implementation of quantum information would be a game changer for current technology, because it would allow unprecedented parallelised computation and secure encryption based on the principles of quantum superposition and entanglement...
November 17, 2017: Chemical Society Reviews
E Narsimha Rao, G Vaitheeswaran, Ali H Reshak, S Auluck
We explore the effect of spin-orbit interaction (SOI) on the electronic and optical properties of CsPbCO3F using the full potential linear augmented plane wave method with the density functional theory (DFT) approach. CsPbCO3F is known for its high powder second harmonic generation (SHG) coefficient (13.4 times (d36 = 0.39 pm V(-1)) that of KH2PO4 (KDP)). Calculations are done for many exchange correlation (XC) potentials. After the inclusion of SOI, the calculated Tran-Blaha modified Becke-Johnson (TB-mBJ) band gap of 5...
November 17, 2017: Physical Chemistry Chemical Physics: PCCP
Jia Li, Atanu Banerjee, Timothy A Hasse, Reza Loloee, Shannon M Biros, Richard J Staples, Ferman A Chavez
A new iron(II) complex has been prepared and characterized. [Fe(TrIm)4(OTf)2] (1, TrIm = 1-Tritylimidazole). The solid state structure of 1 has been determined by X-ray crystallography. Compound 1 crystallizes in triclinic space group P1̄, with a = 13.342(7) Å, b = 13.5131(7) Å and c = 13.7025(7) Å. The iron center resides in distorted octahedral geometry coordinated to four equatorial imidazole groups and two axial triflate oxygens groups. The complex is high spin between 20 K and 300 K as indicated by variable field variable temperature magnetic measurements...
2017: RSC Advances
Ioannis Pitsios, Leonardo Banchi, Adil S Rab, Marco Bentivegna, Debora Caprara, Andrea Crespi, Nicolò Spagnolo, Sougato Bose, Paolo Mataloni, Roberto Osellame, Fabio Sciarrino
The time evolution of quantum many-body systems is one of the most important processes for benchmarking quantum simulators. The most curious feature of such dynamics is the growth of quantum entanglement to an amount proportional to the system size (volume law) even when interactions are local. This phenomenon has great ramifications for fundamental aspects, while its optimisation clearly has an impact on technology (e.g., for on-chip quantum networking). Here we use an integrated photonic chip with a circuit-based approach to simulate the dynamics of a spin chain and maximise the entanglement generation...
November 17, 2017: Nature Communications
Michael Rivera Mananghaya, Gil Nonato Santos, Dennis Yu, Catherine Stampfl
The realistic shapes of N doped graphene nanoribbons (GNRs) can be realized by considering nearly zigzag-edged (NZE) imperfections and pyridine defects (3NV). The paper focuses on NZE-GNRs with 3NV that is populated by Scandium abbreviated as Sc/NZE-3NVGNRs. Systematic calculations have clarified roles of the nano-shapes of NZE-3NVGNRs in its formation, energetics, stability and electron states functionalized with Sc using density functional theory (DFT) formalisms. According to DFT calculations, the magnitude of the spin that is attributed to the rise of magnetic order is closely linked to the altered shape of the ribbon edges...
November 16, 2017: Scientific Reports
V E Demidov, S Urazhdin, B Divinskiy, V D Bessonov, A B Rinkevich, V V Ustinov, S O Demokritov
Pure spin currents provide the possibility to control the magnetization state of conducting and insulating magnetic materials. They allow one to increase or reduce the density of magnons, and achieve coherent dynamic states of magnetization reminiscent of the Bose-Einstein condensation. However, until now there was no direct evidence that the state of the magnon gas subjected to spin current can be treated thermodynamically. Here, we show experimentally that the spin current generated by the spin-Hall effect drives the magnon gas into a quasi-equilibrium state that can be described by the Bose-Einstein statistics...
November 17, 2017: Nature Communications
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