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https://www.readbyqxmd.com/read/28432857/on-the-importance-of-intramolecular-hydrogen-bond-cooperativity-in-d-glucose-an-nmr-and-qtaim-approach
#1
John S Lomas, Laurent Joubert
The idea that hydrogen bond cooperativity is responsible for the structure and reactivity of carbohydrates is examined. Density functional theory and gauge-including atomic orbital calculations on the known conformers of the α and β anomers of D-glucopyranose in the gas phase are used to compute proton NMR chemical shifts and interatomic distances, which are taken as criteria for probing intramolecular interactions. Atom-atom interaction energies are calculated by the interacting quantum atoms approach in the framework of the quantum theory of atoms in molecules...
April 22, 2017: Magnetic Resonance in Chemistry: MRC
https://www.readbyqxmd.com/read/28432318/orbital-angular-momentum-oam-conversion-and-multicasting-using-n-core-supermode-fiber
#2
Guang-Hao Shao, Shao-Cheng Yan, Wei Luo, Guo-Wei Lu, Yan-Qing Lu
We propose and numerically demonstrate a conversion and multicasting scheme of orbital angular momentum (OAM) states by using N-core supermode fiber (NCSF), where the topological charges of converted OAM states mainly depend on the injected OAM state and the number of fiber cores. The conversion efficiency (CE) of the converted OAM states could be optimized by properly designing the fiber structure. Take N = 6 as an example, ~37% CE could be achieved at telecom bands. Moreover, even for a fabricated NCSF, the CE could be dynamically changed by stretching the fiber or by adjusting the refractive index of the fiber cores through external control of the environmental conditions...
April 21, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28431869/the-diagnostic-and-prognostic-value-of-the-optic-nerve-sheath-diameter-on-ct-for-diagnosis-spontaneous-subarachnoid-hemorrhage
#3
Murat Yesilaras, Turgay Yilmaz Kilic, Suveyda Yesilaras, Ozge Duman Atilla, Dilek Öncel, Mahmut Çamlar
INTRODUCTION: The aim of this study was to investigate the relationship between the optic nerve sheath diameter (ONSD) measured on non-contrast head computed tomography (CT) and the diagnosis and prognosis of spontaneous subarachnoid hemorrhage (SAH) on emergency department (ED) patients. METHOD: We used a matched control group of patients with the same age and gender who were diagnosed in the ED with spontaneous SAH and who admitted to the ED with headache. Four emergency medicine attending physicians made the ONSD measurements...
April 14, 2017: American Journal of Emergency Medicine
https://www.readbyqxmd.com/read/28431807/rhabdomyosarcoma-of-the-maxillofacial-region-in-children-and-adolescents-report-of-9-cases-and-literature-review
#4
Ioannis Iatrou, Nadia Theologie-Lygidakis, Ourania Schoinohoriti, Fotis Tzermpos, Anna-Maria Vessala
OBJECTIVE: To review clinical presentation, histology, treatment and survival for pediatric maxillofacial rhabdomyosarcoma (RMS) and evaluate the role of surgical treatment. STUDY DESIGN: Retrospective analysis of medical charts. METHODS: Files of patients, treated for primary maxillofacial RMS from 1997 to 2016, were examined for clinical presentation, staging, histology, treatment protocol and complications, recurrence and final outcome...
March 23, 2017: Journal of Cranio-maxillo-facial Surgery
https://www.readbyqxmd.com/read/28431311/the-low-lying-electronic-states-and-optical-schemes-for-the-laser-cooling-of-the-bh-and-bh-ions
#5
Qing-Qing Zhang, Chuan-Lu Yang, Mei-Shan Wang, Xiao-Guang Ma, Wen-Wang Liu
The potential energy curves and transition dipole moments for the 1(2)Σ(+), 2(2)Σ(+), 1(2)Π and 2(2)Π electronic states of the two molecules are calculated using multi-reference configuration interaction and the large basis sets aug-cc-pwCV5Z. Based on the obtained potential energy curves, the rotational and vibrational energy levels of the states are obtained by solving the Schrödinger equation of nuclear motion, and the spectroscopic parameters are then obtained by fitting the energy levels to Dunham series expansions...
April 9, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28431008/diabetes-mellitus-as-the-major-risk-factor-for-mucormycosis-in-mexico-epidemiology-diagnosis-and-outcomes-of-reported-cases
#6
Dora E Corzo-León, Luis D Chora-Hernández, Ana P Rodríguez-Zulueta, Thomas J Walsh
Mucormycosis is an emerging infectious disease with high rates of associated mortality and morbidity. Little is known about the characteristics of mucormycosis or entomophthoromycosis occurring in Mexico. A search strategy was performed of literature published in journals found in available databases and theses published online at Universidad Nacional Autónoma de México (UNAM) library website reporting clinical cases or clinical case series of mucormycosis and entomophthoromycosis occurring in Mexico between 1982 and 2016...
April 20, 2017: Medical Mycology: Official Publication of the International Society for Human and Animal Mycology
https://www.readbyqxmd.com/read/28430554/role-of-cerebrospinal-fluid-in-spaceflight-induced-ocular-changes-and-visual-impairment-in-astronauts
#7
Noam Alperin, Ahmet M Bagci, Carlos J Oliu, Sang H Lee, Byron L Lam
Purpose To determine the respective roles of vascular and cerebrospinal fluids in spaceflight-induced vision impairment in astronauts, known as the visual impairment and intracranial pressure (VIIP) syndrome. Materials and Methods This retrospective study was approved by the National Aeronautics and Space Administration institutional review board and is HIPAA compliant. All subjects provided written informed consent. Magnetic resonance (MR) imaging data from nine astronauts (mean age, 46.9 years) who flew on the space shuttle (14...
April 21, 2017: Radiology
https://www.readbyqxmd.com/read/28430540/demystifying-orbital-emergencies-a-pictorial-review
#8
Viet D Nguyen, Achint K Singh, Wilson B Altmeyer, Bundhit Tantiwongkosi
Imaging of the orbit plays an important role in the workup of orbital emergencies. Orbital imaging is particularly useful in the emergency department, where clinical history and physical examination may be limited or delayed until the exclusion or treatment of more life-threatening conditions. Cross-sectional orbital imaging with multidetector computed tomography (CT) and magnetic resonance (MR) imaging is commonly performed in addition to ultrasonography. In an emergent setting, CT is the preferred modality when evaluating for intraorbital foreign bodies, fractures, or calcifications within a mass lesion...
April 21, 2017: Radiographics: a Review Publication of the Radiological Society of North America, Inc
https://www.readbyqxmd.com/read/28430498/interfacial-dzyaloshinskii-moriya-interaction-in-pt-cofeb-films-effect-of-the-heavy-metal-thickness
#9
S Tacchi, R E Troncoso, M Ahlberg, G Gubbiotti, M Madami, J Åkerman, P Landeros
We report the observation of a Pt layer thickness dependence on the induced interfacial Dzyaloshinskii-Moriya interaction in ultrathin Pt(d_{Pt})/CoFeB films. Taking advantage of the large spin-orbit coupling of the heavy metal, the interfacial Dzyaloshinskii-Moriya interaction is quantified by Brillouin light scattering measurements of the frequency nonreciprocity of spin waves in the ferromagnet. The magnitude of the induced Dzyaloshinskii-Moriya coupling is found to saturate to a value of 0.45  mJ/m^{2} for Pt thicknesses larger than ∼2  nm...
April 7, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28430490/diffused-vorticity-and-moment-of-inertia-of-a-spin-orbit-coupled-bose-einstein-condensate
#10
Sandro Stringari
By developing the hydrodynamic theory of spinor superfluids, we calculate the moment of inertia of a harmonically trapped Bose-Einstein condensate with spin-orbit coupling. We show that the velocity field associated with the rotation of the fluid exhibits diffused vorticity, in contrast to the irrotational behavior characterizing a superfluid. Both Raman-induced and Rashba spin-orbit couplings are considered. In the first case the moment of inertia takes the rigid value at the transition between the plane wave and the single minimum phase, while in the latter case the rigid value is achieved in the limit of isotropic Rashba coupling...
April 7, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28430480/superconducting-grid-bus-surface-code-architecture-for-hole-spin-qubits
#11
Simon E Nigg, Andreas Fuhrer, Daniel Loss
We present a scalable hybrid architecture for the 2D surface code combining superconducting resonators and hole-spin qubits in nanowires with tunable direct Rashba spin-orbit coupling. The backbone of this architecture is a square lattice of capacitively coupled coplanar waveguide resonators each of which hosts a nanowire hole-spin qubit. Both the frequency of the qubits and their coupling to the microwave field are tunable by a static electric field applied via the resonator center pin. In the dispersive regime, an entangling two-qubit gate can be realized via a third order process, whereby a virtual photon in one resonator is created by a first qubit, coherently transferred to a neighboring resonator, and absorbed by a second qubit in that resonator...
April 7, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28430471/detection-and-control-of-spin-orbit-interactions-in-a-gaas-hole-quantum-point-contact
#12
A Srinivasan, D S Miserev, K L Hudson, O Klochan, K Muraki, Y Hirayama, D Reuter, A D Wieck, O P Sushkov, A R Hamilton
We investigate the relationship between the Zeeman interaction and the inversion-asymmetry-induced spin-orbit interactions (Rashba and Dresselhaus SOIs) in GaAs hole quantum point contacts. The presence of a strong SOI results in the crossing and anticrossing of adjacent spin-split hole subbands in a magnetic field. We demonstrate theoretically and experimentally that the anticrossing energy gap depends on the interplay between the SOI terms and the highly anisotropic hole g tensor and that this interplay can be tuned by selecting the crystal axis along which the current and magnetic field are aligned...
April 7, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28430457/classical-spin-liquid-instability-driven-by-off-diagonal-exchange-in-strong-spin-orbit-magnets
#13
Ioannis Rousochatzakis, Natalia B Perkins
We show that the off-diagonal exchange anisotropy drives Mott insulators with strong spin-orbit coupling to a classical spin liquid regime, characterized by an infinite number of ground states and Ising variables living on closed or open strings. Depending on the sign of the anisotropy, quantum fluctuations either fail to lift the degeneracy down to very low temperatures, or select noncoplanar magnetic states with unconventional spin correlations. The results apply to all 2D and 3D tricoordinated materials with bond-directional anisotropy and provide a consistent interpretation of the suppression of the x-ray magnetic circular dichroism signal reported recently for β-Li_{2}IrO_{3} under pressure...
April 7, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28430427/performance-of-the-amoeba-water-model-in-the-vicinity-of-qm-solutes-a-diagnosis-using-energy-decomposition-analysis
#14
Yuezhi Mao, Yihan Shao, Jacek Dziedzic, Chris-Kriton Skylaris, Teresa Head-Gordon, Martin Head-Gordon
The importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized with respect to both the QM electronic density and the MM induced dipoles. This QM/AMOEBA model is implemented through the Q-Chem/LibEFP code interface and then applied to the evaluation of solute-solvent interaction energies for various systems ranging from the water dimer to neutral and ionic solutes (NH3, NH4(+) , CN(-)) surrounded by increasing numbers of water molecules (up to 100)...
April 21, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28430266/machine-learning-approach-to-oam-beam-demultiplexing-via-convolutional-neural-networks
#15
Timothy Doster, Abbie T Watnik
Orbital angular momentum (OAM) beams allow for increased channel capacity in free-space optical communication. Conventionally, these OAM beams are multiplexed together at a transmitter and then propagated through the atmosphere to a receiver where, due to their orthogonality properties, they are demultiplexed. We propose a technique to demultiplex these OAM-carrying beams by capturing an image of the unique multiplexing intensity pattern and training a convolutional neural network (CNN) as a classifier. This CNN-based demultiplexing method allows for simplicity of operation as alignment is unnecessary, orthogonality constraints are loosened, and costly optical hardware is not required...
April 20, 2017: Applied Optics
https://www.readbyqxmd.com/read/28429942/layer-polarizability-and-easy-axis-quantum-hall-ferromagnetism-in-bilayer-graphene
#16
Cheng Pan, Yong Wu, Bin Cheng, Shi Che, Takashi Taniguchi, Kenji Watanabe, Chun Ning Lau, Marc Bockrath
We report magnetotransport measurements of graphene bilayers at large perpendicular electric displacement fields, up to ∽ 1.5 V/nm, where we observe crossings between Landau levels with different orbital quantum numbers. The displacement fields at the studied crossings are primarily determined by energy shifts originating from the Landau level layer polarizability or polarization. Despite decreasing Landau level spacing with energy, successive crossings occur at larger displacement fields, resulting from decreasing polarizability with orbital quantum number...
April 21, 2017: Nano Letters
https://www.readbyqxmd.com/read/28429806/control-of-structural-transition-in-fese1-xtex-thin-films-by-changing-substrate-materials
#17
Yoshinori Imai, Yuichi Sawada, Fuyuki Nabeshima, Daisuke Asami, Masataka Kawai, Atsutaka Maeda
Iron chalcogenide superconductors FeSe1-xTex are important materials for investigating the relation be-tween the superconductivity and the orbital and/or electronic nematic order, because the end member material FeSe exhibits a structural transition without a magnetic phase transition. However, the phase separation occurs in the region of 0.1 ≤ x ≤ 0.4 for bulk samples, and it prevents the complete understanding of this system. Here, we report the successful fabrication of epitaxial thin films of FeSe1-xTex with 0 ≤ x ≤ 0...
April 21, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28429616/advanced-surgical-technique-for-invasive-fungal-sinusitis-endoscopic-orbit-sinus-combined-approach
#18
Kunihiro Nishimura, Yasuhiro Takahashi, Yuka Yamagishi, Shinya Banno, Yasue Uchida, Tohru Tanigawa, Munekazu Naito, Hirohiko Kakizaki, Hiromi Ueda, Tetsuya Ogawa
BACKGROUND: Invasive fungal sinusitis is usually associated with poor prognosis, but no clear guidelines have been established for surgical treatment. Here, we report the development and application of the endoscopic orbit-sinus combined approach (EOSCA), a novel surgical technique to approach the nasal cavity and orbit concurrently, in patients with invasive fungal sinusitis with orbital infiltration. MATERIAL AND METHODS: Two patients with invasive fungal sinusitis infiltrating the orbit underwent EOSCA...
April 21, 2017: Minimally Invasive Therapy & Allied Technologies: MITAT
https://www.readbyqxmd.com/read/28429596/perpendicular-magnetic-anisotropy-preserved-by-orbital-oscillation-in-strained-tetragonal-fe4n-bifeo3-bilayers
#19
Li Yin, Xiaocha Wang, Wenbo Mi
Orbital performances are important for inducing and manipulating the perpendicular magnetic anisotropy (PMA) in spintronic devices. Herewith, the orbital-mediated PMA in highly spin-polarized Fe4N are investigated in strained tetragonal Fe4N/BiFeO3(001) heterostructures with the FeAFeB/Fe-O2 termination using the first-principles calculations. Different from the favored PMA in previously reported Fe film, for the entire Fe4N atomic layers at the biaxial strain of S, all d orbitals (i.e., and ) make contributions to the PMA at S=0% and in-plane magnetic anisotropy (IMA) at S=-2% and 2%...
April 21, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28429408/mo2-b4-o9-connecting-borate-and-metal-cluster-chemistry
#20
Martin K Schmitt, Oliver Janka, Rainer Pöttgen, Christopher Benndorf, Marcos de Oliveira, Hellmut Eckert, Florian Pielnhofer, Amadeus-Samuel Tragl, Richard Weihrich, Bastian Joachim, Dirk Johrendt, Hubert Huppertz
We report on the first thoroughly characterized molybdenum borate, which was synthesized in a high-pressure/high-temperature experiment at 12.3 GPa/1300 °C using a Walker-type multianvil apparatus. Mo2 B4 O9 incorporates tetrahedral molybdenum clusters into an anionic borate crystal structure-a structural motif that has never been observed before in the wide field of borate crystal chemistry. The six bonding molecular orbitals of the [Mo4 ] tetrahedron are completely filled with 12 electrons, which are fully delocalized over the four molybdenum atoms...
April 21, 2017: Angewandte Chemie
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