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https://www.readbyqxmd.com/read/28212486/highly-efficient-and-anomalous-charge-transfer-in-van-der-waals-trilayer-semiconductors
#1
Frank Ceballos, Ming-Gang Ju, Samuel D Lane, Xiao Cheng Zeng, Hui Zhao
Two dimensional materials, such as graphene and monolayer transition metal dichalcogenides, allow the fabrication of multilayer structures without lattice matching restriction. A central issue in developing such artificial materials is to understand and control the interlayer electron transfer process, which plays a key role in harvesting their emergent properties. Recent photoluminescence and transient absorption measurements revealed that the electron transfer in hetero-bilayers occurs on ultrafast time scales...
February 17, 2017: Nano Letters
https://www.readbyqxmd.com/read/28211273/sub-bandgap-voltage-electroluminescence-and-magneto-oscillations-in-a-wse2-light-emitting-van-der-waals-heterostructure
#2
Johannes Binder, Freddie Withers, Maciej R Molas, Clement Faugeras, Karol Nogajewski, Kenji Watanabe, Takashi Taniguchi, Aleksey Kozikov, Andre K Geim, Kostya S Novoselov, Marek Potemski
We report on experimental investigations of an electrically driven WSe2 based light-emitting van der Waals heterostructure. We observe a threshold voltage for electroluminescence significantly lower than the corresponding single particle band gap of monolayer WSe2. This observation can be interpreted by considering the Coulomb interaction and a tunneling process involving excitons, well beyond the picture of independent charge carriers. An applied magnetic field reveals pronounced magneto-oscillations in the electroluminescence of the free exciton emission intensity with a 1/B-periodicity...
February 17, 2017: Nano Letters
https://www.readbyqxmd.com/read/28211062/a-new-extension-of-classical-molecular-dynamics-an-electron-transfer-algorithm
#3
Anton Raskovalov
The molecular dynamics is one of the most widely used methods for the simulation of the properties corresponding to ionic motion. Unfortunately, classical molecular dynamics cannot be applied for electron transfer simulation. Suggested modification of the molecular dynamics allows performing the electron transfer from one particle to another during simulation runtime. All additional data structure and the corresponding algorithms are presented in this article. The method can be applied to the systems with pair Van der Waals and Coulomb interactions...
February 16, 2017: Journal of Computational Chemistry
https://www.readbyqxmd.com/read/28209966/molecular-interplay-between-the-dimer-interface-and-the-substrate-binding-site-of-human-peptidylarginine-deiminase-4
#4
Chien-Yun Lee, Chu-Cheng Lin, Yi-Liang Liu, Guang-Yaw Liu, Jyung-Hurng Liu, Hui-Chih Hung
Our previous studies suggest that the fully active form of Peptidylarginine deiminase 4 (PAD4) should be a dimer and not a monomer. This paper provides a plausible mechanism for the control of PAD4 catalysis by molecular interplay between its dimer-interface loop (I-loop) and its substrate-binding loop (S-loop). Mutagenesis studies revealed that two hydrophobic residues, W347 and V469, are critical for substrate binding at the active site; mutating these two residues led to a severe reduction in the catalytic activity...
February 17, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28208347/particles-with-nonlinear-electric-response-suppressing-van-der-waals-forces-by-an-external-field
#5
Heino Soo, David S Dean, Matthias Krüger
We study the classical thermal component of Casimir, or van der Waals, forces between point particles with highly anharmonic dipole Hamiltonians when they are subjected to an external electric field. Using a model for which the individual dipole moments saturate in a strong field (a model that mimics the charges in a neutral, perfectly conducting sphere), we find that the resulting Casimir force depends strongly on the strength of the field, as demonstrated by analytical results. For a certain angle between the external field and center-to-center axis, the fluctuation force can be tuned and suppressed to arbitrarily small values...
January 2017: Physical Review. E
https://www.readbyqxmd.com/read/28208292/nanoviscosity-measurements-revealing-domain-formation-in-biomimetic-membranes
#6
Imad Younus Hasan, Adam Mechler
Partitioning of lipid molecules in biomimetic membranes is a model system for the study of naturally occurring domains, such as rafts, in biological membranes. The existence of nanometer scale membrane domains in binary lipid mixtures has been shown with microscopy methods; however, the nature of these domains has not been established unequivocally. A common notion is to ascribe domain separation to thermodynamic phase equilibria. However, characterizing thermodynamic phases of single bilayer membranes has not been possible due to their extreme dimensions: the size of the domains falls to the order of tens to hundreds of nanometers whereas the membrane thickness is only a few nanometers...
February 7, 2017: Analytical Chemistry
https://www.readbyqxmd.com/read/28207171/arrayed-van-der-waals-broadband-detectors-for-dual-band-detection
#7
Peng Wang, Shanshan Liu, Wenjin Luo, Hehai Fang, Fan Gong, Nan Guo, Zhi-Gang Chen, Jin Zou, Yan Huang, Xiaohao Zhou, Jianlu Wang, Xiaoshuang Chen, Wei Lu, Faxian Xiu, Weida Hu
An advanced visible/infrared dual-band photodetector with high-resolution imaging at room temperature is proposed and demonstrated for intelligent identification based on 2D GaSe/GaSb vertical heterostructure. It resolves the challenges of producing large-scale 2D growth, achieving fast response speed, outstanding detectivity, and lower manufacture cost, which are the main obstacles for industrialization of 2D-materials-based photodetection.
February 16, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28206768/surface-energy-in-nanocrystalline-carbon-thin-films-effect-of-size-dependence-and-atmospheric-exposure
#8
Manish Kumar, Amjed Javid, Jeon Geon Han
Surface energy (SE) is the most sensitive and fundamental parameter for governing the interfacial interactions in nanoscale carbon materials. However, on account of the involved complexities of hybridizations states and surface-bonds, achieved SE values are often lesser in comparison to their theoretical counterparts and strongly influenced with stability aspects. Here, an advanced facing-target pulsed DC unbalanced magnetron sputtering process is presented for the synthesis of undoped and H/N doped- nanocrystalline carbon thin films...
February 16, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28206764/host-guest-chemistry-at-integrated-porous-space-formed-by-molecular-self-assembly-at-liquid-solid-interfaces
#9
Kohei Iritani, Kazukuni Tahara, Steven De Feyter, Yoshito Tobe
Host-guest chemistry in two-dimensional space, that is physisorbed monolayers of a single atom or a single molecular thickness on surfaces, has become a subject of intense current interest because of perspectives for various applications in molecular-scale electronics, selective sensors, and tailored catalysis. Scanning tunneling microscopy, with which we can visualize molecules in actual space, has been used as a powerful tool. For more than a decade, we have been investigating the self-assembly of a series of triangle-shaped molecules with a phenylene-ethynylene macrocycle, called dehydrobenzo[12]annulenes (DBAs), substituted by six flexible alkyl chains, forming hexagonal porous 2D molecular networks via van der Waals interactions between interdigitated alkyl chains at the interface of organic solvent and graphite...
February 16, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28206759/first-evidence-of-vibrationally-driven-bimolecular-reactions-in-solution-the-reactions-of-br-atoms-with-dimethylsulfoxide-and-methanol
#10
Jae Yoon Shin, Michael A Shaloski, Forrest Fleming Crim, Amanda S Case
We present evidence for vibrational enhancement of the rate of the bimolecular reactions of Br atoms with dimethylsulfoxide (DMSO) and methanol (CH3OH) in the condensed phase. The abstraction of a hydrogen atom from either of these solvents by a Br atom is highly endoergic: 3269 cm(-1) for DMSO and 1416 or 4414 cm(-1) for CH3OH, depending on the hydrogen atom abstracted. Thus, there is no thermal abstraction reaction at room temperature. Broadband electronic transient absorption shows that following photolysis of bromine precursors, Br atoms form van der Waals complexes with the solvent molecules in about 5 ps and this Br(●)-solvent complex undergoes recombination...
February 16, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28203368/a-nationwide-survey-of-anthelmintic-treatment-failure-on-sheep-farms-in-ireland
#11
Jason D Keegan, Orla M Keane, Barbara Good, Theo De Waal, Marian Denny, James P Hanrahan, William Fitzgerald, Maresa Sheehan
BACKGROUND: Between 2013 and 2015 the Department of Agriculture, Food and the Marine (DAFM) administered a sheep technology adoption programme (STAP), with the aim of increasing profitability on Irish sheep farms by encouraging the adoption of best management practices. One of the options available to STAP participants was to test the efficacy of the anthelmintic treatment (benzimadazole, levamisole or macrocyclic lactone) used in their flocks by means of a drench test, which is a modification of the faecal egg count reduction test; individual faecal samples were collected from the same group of lambs before and after anthelmintic treatment, the number of eggs present pre and post treatment was subsequently determined from a pooled sample...
2017: Irish Veterinary Journal
https://www.readbyqxmd.com/read/28202966/stable-colloids-in-molten-inorganic-salts
#12
Hao Zhang, Kinjal Dasbiswas, Nicholas B Ludwig, Gang Han, Byeongdu Lee, Suri Vaikuntanathan, Dmitri V Talapin
A colloidal solution is a homogeneous dispersion of particles or droplets of one phase (solute) in a second, typically liquid, phase (solvent). Colloids are ubiquitous in biological, chemical and technological processes, homogenizing highly dissimilar constituents. To stabilize a colloidal system against coalescence and aggregation, the surface of each solute particle is engineered to impose repulsive forces strong enough to overpower van der Waals attraction and keep the particles separated from each other...
February 15, 2017: Nature
https://www.readbyqxmd.com/read/28202783/evaluation-of-a-complex-healthcare-intervention-to-increase-smoking-cessation-in-pregnant-women-interrupted-time-series-analysis-with-economic-evaluation
#13
Ruth Bell, Svetlana V Glinianaia, Zelda van der Waal, Andrew Close, Eoin Moloney, Susan Jones, Vera Araújo-Soares, Sharon Hamilton, Eugene Mg Milne, Janet Shucksmith, Luke Vale, Martyn Willmore, Martin White, Steven Rushton
OBJECTIVES: To evaluate the effectiveness of a complex intervention to improve referral and treatment of pregnant smokers in routine practice, and to assess the incremental costs to the National Health Service (NHS) per additional woman quitting smoking. DESIGN: Interrupted time series analysis of routine data before and after introducing the intervention, within-study economic evaluation. SETTING: Eight acute NHS hospital trusts and 12 local authority areas in North East England...
February 15, 2017: Tobacco Control
https://www.readbyqxmd.com/read/28201921/generalized-spin-ratio-scaled-mp2-method-for-accurate-prediction-of-intermolecular-interactions-for-neutral-and-ionic-species
#14
Samuel Tan, Santiago Barrera Acevedo, Ekaterina I Izgorodina
The accurate calculation of intermolecular interactions is important to our understanding of properties in large molecular systems. The high computational cost of the current "gold standard" method, coupled cluster with singles and doubles and perturbative triples (CCSD(T), limits its application to small- to medium-sized systems. Second-order Møller-Plesset perturbation (MP2) theory is a cheaper alternative for larger systems, although at the expense of its decreased accuracy, especially when treating van der Waals complexes...
February 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28201901/comparing-van-der-waals-dft-methods-for-water-on-nacl-001-and-mgo-001
#15
Getachew G Kebede, Daniel Spångberg, Pavlin D Mitev, Peter Broqvist, Kersti Hermansson
In this work, a range of van der Waals type density functionals are applied to the H2O/NaCl(001) and H2O/MgO(001) interface systems to explore the effect of an explicit dispersion treatment. The functionals we use are the self-consistent vdW functionals vdW-DF, vdW-DF2, optPBE-vdW, optB88-vdW, optB86b-vdW, and vdW-DF-cx, as well as the dispersion-corrected PBE-TS and PBE-D2 methods; they are all compared with the standard PBE functional. For both NaCl(001) and MgO(001), we find that the dispersion-flavoured functionals stabilize the water-surface interface by approximately 20%-40% compared to the PBE results...
February 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28199110/kinetics-of-hydrogen-abstraction-and-addition-reactions-of-3-hexene-by-%C3%A8-h-radicals
#16
Feiyu Yang, Fuquan Deng, Youshun Pan, Yingjia Zhang, Chenglong Tang, Zuohua Huang
Rate coefficients of H-atom abstraction and H-atom addition reactions of 3-hexene by the hydroxyl radicals were determined using both conventional transition-state theory and canonical variational transition-state theory, with potential energy surface (PES) evaluated at the CCSD(T)/CBS//BHandHLYP/6-311G (d, p) level and quantum mechanical effect corrected by the compounded methods including one-dimensional Wigner method, multi-dimensional zero-curvature tunneling method and small-curvature tunneling method...
February 15, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28198107/fluorescent-supramolecular-polymeric-materials
#17
REVIEW
Hu Wang, Xiaofan Ji, Zhengtao Li, Feihe Huang
Fluorescent supramolecular polymeric materials are rising stars in the field of fluorescent materials not only because of the inherent optoelectronic properties originating from their chromophores, but also due to the fascinating stimuli-responsiveness and reversibility coming from their noncovalent connections. Especially, these noncovalent connections influence the fluorescence properties of the chromophores because their state of aggregation and energy transfer can be regulated by the assembly-disassembly process...
February 15, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28197566/lateral-and-flexural-phonon-thermal-transport-in-graphene-and-stanene-bilayers
#18
Yang Hong, Chongqin Zhu, Minggang Ju, Jingchao Zhang, Xiao Cheng Zeng
Stanene, a low thermal conductivity two-dimensional (2D) sheet composed of group-IV element Sn, is a prototype material with novel properties such as 2D topological insulating behavior and near-room-temperature quantum Hall effects. Monolayer graphene, on the other hand, possesses unusual thermal properties, but has a zero bandgap. By stacking stanene and graphene monolayers vertically into a hetero-bilayer, an indirect bandgap can be obtained, making the hetero-bilayer a good candidate for special applications...
February 15, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28197321/discovery-of-novel-allosteric-hcv-ns5b-inhibitors-2-lactam-containing-thiophene-carboxylates
#19
Pan Li, Warren Dorsch, David J Lauffer, Darius Bilimoria, Nathalie Chauret, John J Court, Sanjoy Kumar Das, Francois Denis, Nagraj Mani, Suganthini Nanthakumar, Olivier Nicolas, B Govinda Rao, Steven Ronkin, Subajini Selliah, Rebecca S Shawgo, Ralph Stearns, Qing Tang, Nathan D Waal, Jeremy Green
Lomibuvir (1) is a non-nucleoside, allosteric inhibitor of the hepatitis C virus NS5B polymerase with demonstrated clinical efficacy. Further development efforts within this class of inhibitor focused on improving the antiviral activity and physicochemical and pharmacokinetic properties. Recently, we reported the development of this series, leading to compound 2, a molecule with comparable potency and an improved physicochemical profile relative to 1. Further exploration of the amino amide-derived side chain led to a series of lactam derivatives, inspired by the X-ray crystal structure of related thiophene carboxylate inhibitors...
February 9, 2017: ACS Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28194844/unexpected-ge-ge-contacts-in-the-two-dimensional-ge4-se3-te-phase-and-analysis-of-their-chemical-cause-with-the-density-of-energy-doe-function
#20
Michael Küpers, Philipp M Konze, Stefan Maintz, Simon Steinberg, Antonio M Mio, Oana Cojocaru-Mirédin, Min Zhu, Merlin Müller, Martina Luysberg, Joachim Mayer, Matthias Wuttig, Richard Dronskowski
A hexagonal phase in the ternary Ge-Se-Te system with an approximate composition of GeSe0.75 Te0.25 has been known since the 1960s but its structure has remained unknown. We have succeeded in growing single crystals by chemical transport as a prerequisite to solve and refine the Ge4 Se3 Te structure. It consists of layers that are held together by van der Waals type weak chalcogenide-chalcogenide interactions but also display unexpected Ge-Ge contacts, as confirmed by electron microscopy analysis. The nature of the electronic structure of Ge4 Se3 Te was characterized by chemical bonding analysis, in particular by the newly introduced density of energy (DOE) function...
February 14, 2017: Angewandte Chemie
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