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https://www.readbyqxmd.com/read/28445999/crystal-orientation-effect-on-the-subsurface-deformation-of-monocrystalline-germanium-in-nanometric-cutting
#1
Min Lai, Xiaodong Zhang, Fengzhou Fang
Molecular dynamics simulations of nanometric cutting on monocrystalline germanium are conducted to investigate the subsurface deformation during and after nanometric cutting. The continuous random network model of amorphous germanium is established by molecular dynamics simulation, and its characteristic parameters are extracted to compare with those of the machined deformed layer. The coordination number distribution and radial distribution function (RDF) show that the machined surface presents the similar amorphous state...
December 2017: Nanoscale Research Letters
https://www.readbyqxmd.com/read/28445899/evidence-based-guidelines-for-the-pharmacologic-management-of-methamphetamine-dependence-relapse-prevention-chronic-methamphetamine-related-and-comorbid-psychiatric-disorders-in-post-acute-settings
#2
Roland Härtel-Petri, Anne Krampe-Scheidler, Wolf-Dietrich Braunwarth, Ursula Havemann-Reinecke, Peter Jeschke, Winfried Looser, Stephan Mühlig, Ingo Schäfer, Norbert Scherbaum, Lydia Bothe, Corinna Schaefer, Willem Hamdorf
The increasing abuse of the street drug crystal meth (methamphetamine) in many countries worldwide has resulted in a growing demand to treat patients who have acquired a methamphetamine-related disorder. The results of a systematic literature search which led to the consensus-based recommendations by the Working Group of the German Agency for Quality in Medicine (Ärztliches Zentrum für Qualität in der Medizin - ÄZQ) are presented. Pharmacological treatments were reviewed in 58 out of the 103 publications included...
April 26, 2017: Pharmacopsychiatry
https://www.readbyqxmd.com/read/28445860/brephedrone-a-new-psychoactive-substance-seized-in-brazil
#3
Yuri Machado, José Coelho Neto, Paulo Eduardo Nunes Barbosa, Rogério Araújo Lordeiro, Rosemeire Brondi Alves
At the beginning of 2015, sixty-two capsules containing red-brown crystals seized in a historical city in Brazil were sent to this forensic laboratory for drug testing analysis. The material was identified as being Brephedrone, a new psychoactive substance and a bromine synthetic cathinone that is related to serotonin transportation. This substance was analyzed by ATR-FTIR, GC-MS, LC-MS, (1)H, (13)C and 2D NMR. Brephedrone apprehensions have been previously reported in Finland, France and Spain. It was the first detection of this substance in the State of Minas Gerais...
April 15, 2017: Forensic Science International
https://www.readbyqxmd.com/read/28445786/metallo-%C3%AE-lactamase-inhibitors-by-bioisosteric-replacement-preparation-activity-and-binding
#4
Susann Skagseth, Sundus Akhter, Marianne H Paulsen, Zeeshan Muhammad, Silje Lauksund, Ørjan Samuelsen, Hanna-Kirsti S Leiros, Annette Bayer
Bacterial resistance is compromising the use of β-lactam antibiotics including carbapenems. The main resistance mechanism against β-lactams is hydrolysis of the β-lactam ring mediated by serine- or metallo-β-lactamases (MBLs). Although several inhibitors of MBLs have been reported, none has been developed into a clinically useful inhibitor. Mercaptocarboxylic acids are among the most prominent scaffolds reported as MBL inhibitors. In this study, the carboxylate group of mercaptocarboxylic acids was replaced with bioisosteric groups like phosphonate esters, phosphonic acids and NH-tetrazoles...
April 14, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28445645/simultaneous-ni-doping-at-atom-scale-in-ceria-and-assembling-into-well-defined-lotus-like-structure-for-enhanced-catalytic-performance
#5
Qingqing Li, Zhen Huang, Pengfei Guan, Rui Su, Qi Cao, Yimin Chao, Wei Shen, Junjie Guo, Hualong Xu, Renchao Che
Oxide materials with redox capability have attracted worldwide attentions in many applications. Introducing defects into crystal lattice is an effective method to modify and optimize redox capability of oxides as well as their catalytic performance. However, the relationship between intrinsic characteristics of defects and properties of oxides has been rarely reported. Herein, we report a facile strategy to introduce defects by doping a small amount of Ni atoms (1.8 at.%) into ceria lattice at atomic level through the effect of microstructure of crystal on the redox property of ceria...
April 26, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28445629/n-acetonitrile-functionalized-nitropyrazoles-precursors-to-insensitive-asymmetric-n-methylene-c-linked-azoles
#6
Jean'ne Shreeve, Dheeraj Kumar, Gregory H Imler, Damon Parrish
Properties of energetic compounds obtained by linking energetic pyrazoles to tetrazoles by means of N-methylene-C bridges can be fine-tuned. Reactions of pyrazole derivatives with chloroacetonitrile followed by conversion of the cyano group to tetrazole using click reactions in the presence of zinc chloride result in asymmetric N-methylene-C bridged azole-based energetic compounds. All the compounds were thoroughly characterized by IR, NMR [1H, 13C {1H}, 15N], elemental analysis, and differential scanning calorimetry (DSC), and for 2 and 10, further supported by single-crystal X-ray diffraction studies...
April 26, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28445585/c-type-starches-and-their-derivatives-structure-and-function
#7
REVIEW
Zebin Guo, Xiangze Jia, Beibei Zhao, Shaoxiao Zeng, Jianbo Xiao, Baodong Zheng
The C-type starches are widely distributed in seeds or rhizomes of various legumes, medicinal plants, and crops. These carbohydrate polymers directly affect the application of starchy plant resources. The structural and crystal properties of starches are crucial parameters of starch granules, which significantly influence their physicochemical and mechanical properties. The unique crystal structure consisting of both A- and B-type polymorphs endows C-type starches with specific crystal adjustability. Furthermore, large proportions of resistant starches and slowly digestible starches are C-type starches, which contribute to benign glycemic response and proliferation of gut microflora...
April 26, 2017: Annals of the New York Academy of Sciences
https://www.readbyqxmd.com/read/28445468/discovery-of-intrinsic-ferromagnetism-in-two-dimensional-van-der-waals-crystals
#8
Cheng Gong, Lin Li, Zhenglu Li, Huiwen Ji, Alex Stern, Yang Xia, Ting Cao, Wei Bao, Chenzhe Wang, Yuan Wang, Z Q Qiu, R J Cava, Steven G Louie, Jing Xia, Xiang Zhang
The realization of long-range ferromagnetic order in two-dimensional van der Waals crystals, combined with their rich electronic and optical properties, could lead to new magnetic, magnetoelectric and magneto-optic applications. In two-dimensional systems, the long-range magnetic order is strongly suppressed by thermal fluctuations, according to the Mermin-Wagner theorem; however, these thermal fluctuations can be counteracted by magnetic anisotropy. Previous efforts, based on defect and composition engineering, or the proximity effect, introduced magnetic responses only locally or extrinsically...
April 26, 2017: Nature
https://www.readbyqxmd.com/read/28445459/the-effect-of-illumination-on-the-formation-of-metal-halide-perovskite-films
#9
Amita Ummadisingu, Ludmilla Steier, Ji-Youn Seo, Taisuke Matsui, Antonio Abate, Wolfgang Tress, Michael Grätzel
Optimizing the morphology of metal halide perovskite films is an important way to improve the performance of solar cells when these materials are used as light harvesters, because film homogeneity is correlated with photovoltaic performance. Many device architectures and processing techniques have been explored with the aim of achieving high-performance devices, including single-step deposition, sequential deposition and anti-solvent methods. Earlier studies have looked at the influence of reaction conditions on film quality, such as the concentration of the reactants and the reaction temperature...
April 26, 2017: Nature
https://www.readbyqxmd.com/read/28445455/structural-insight-into-allosteric-modulation-of-protease-activated-receptor-2
#10
Robert K Y Cheng, Cédric Fiez-Vandal, Oliver Schlenker, Karl Edman, Birte Aggeler, Dean G Brown, Giles A Brown, Robert M Cooke, Christoph E Dumelin, Andrew S Doré, Stefan Geschwindner, Christoph Grebner, Nils-Olov Hermansson, Ali Jazayeri, Patrik Johansson, Louis Leong, Rudi Prihandoko, Mathieu Rappas, Holly Soutter, Arjan Snijder, Linda Sundström, Benjamin Tehan, Peter Thornton, Dawn Troast, Giselle Wiggin, Andrei Zhukov, Fiona H Marshall, Niek Dekker
Protease-activated receptors (PARs) are a family of G-protein-coupled receptors (GPCRs) that are irreversibly activated by proteolytic cleavage of the N terminus, which unmasks a tethered peptide ligand that binds and activates the transmembrane receptor domain, eliciting a cellular cascade in response to inflammatory signals and other stimuli. PARs are implicated in a wide range of diseases, such as cancer and inflammation. PARs have been the subject of major pharmaceutical research efforts but the discovery of small-molecule antagonists that effectively bind them has proved challenging...
April 26, 2017: Nature
https://www.readbyqxmd.com/read/28445428/residue-modification-and-mass-spectrometry-for-the-investigation-of-structural-and-metalation-properties-of-metallothionein-and-cysteine-rich-proteins
#11
REVIEW
Gordon W Irvine, Martin J Stillman
Structural information regarding metallothioneins (MTs) has been hard to come by due to its highly dynamic nature in the absence of metal-thiolate cluster formation and crystallization difficulties. Thus, typical spectroscopic methods for structural determination are limited in their usefulness when applied to MTs. Mass spectrometric methods have revolutionized our understanding of protein dynamics, structure, and folding. Recently, advances have been made in residue modification mass spectrometry in order to probe the hard-to-characterize structure of apo- and partially metalated MTs...
April 26, 2017: International Journal of Molecular Sciences
https://www.readbyqxmd.com/read/28445166/repurposing-compact-discs-as-master-molds-to-fabricate-high-performance-organic-nanowire-field-effect-transistors
#12
Kyunghun Kim, Jinhwi Cho, Heesauk Jhon, Jongwook Jeon, Myounggon Kang, Chan Eon Park, Jihoon Lee, Tae Kyu An
Organic field-effect transistors (OFETs) have been developed over the past few decades due to their potential applications in future electronics such as wearable and foldable electronics. As the electrical performance of OFETs has improved, patterning organic semiconducting crystals has become a key issue for their commercialization. However, conventional soft lithographic techniques have required the use of expensive processes to fabricate high-resolution master molds. In this study, we demonstrated a cost-effective method to prepare nanopatterned master molds for the fabrication of high-performance nanowire OFETs...
May 19, 2017: Nanotechnology
https://www.readbyqxmd.com/read/28445163/annealing-of-au-ag-and-au-ag-alloy-nanoparticle-arrays-on-gaas-100-and-111-b
#13
Alexander M Whiticar, Erik K Mårtensson, Jesper Nygård, Kimberly A Dick, Jessica Bolinsson
Metal nanoparticles (NPs), in particular gold NPs, are often used in the fabrication process of semiconductor nanowires. Besides being able to induce the 1D crystallization of new material, it is highly beneficial if the NPs can be used to dictate the position and diameter of the final nanowire structure. To achieve well-defined NP arrays of varying diameter and pitch distances for nanowire growth, it is necessary to understand and control the effect that a pre-growth annealing process may have on the pre-defined NP arrays...
May 19, 2017: Nanotechnology
https://www.readbyqxmd.com/read/28445095/physiological-versus-biological-control-in-bivalve-calcite-prisms-comparison-of-euheterodonts-and-pteriomorphs
#14
Elizabeth M Harper, Antonio Checa
Multiple groups of bivalve molluscs produce calcitic shell layers, many of these broadly classified as "prismatic." Various pteriomorphian bivalves (such as oysters, pterioids, and mussels) secrete prismatic microstructures with high organic content and clear, strong biological control. However, we present the results of a detailed analysis by scanning electron microscopy (SEM), thermogravimetric analysis, and electron backscatter diffraction to characterize the calcitic prisms in two different clades within the euheterodont bivalves: the extant Chama arcana and the extinct rudists...
February 2017: Biological Bulletin
https://www.readbyqxmd.com/read/28445058/non-ideal-behavior-of-glass-and-crystal
#15
Yashika Sharma, Sevi Murugavel
We report deviations from an ideal behavior of binary chalcogenide glass composition Ge20Te80 with respect to its quenching rate on mass density and thermal parameters including glass transition temperature. In an ideal glass, the increase in quenching rate will decrease the characteristic relaxation time and correspondingly shift in the glass transition temperature (Tg) to higher temperature and result in lower density. This, however, holds only when the liquid structure remains same as in equilibrium glass structure independent of their quenching rate...
April 26, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28445056/superior-plasticity-and-tabletability-of-theophylline-monohydrate
#16
Shao-Yu Chang, Changquan Calvin Sun
A theophylline monohydrate (THm) powder, with particle size and shape substantially similar to a theophylline anhydrate powder, was prepared by vapor mediated phase conversion. The elimination of possible contributions by particle size and shape to tableting properties made it possible to unambiguously identify the role of bonding area and bonding strength on powder tableting performance. It was also shown that accurate true density is essential for correct analysis and understanding of tableting behavior of THm...
April 26, 2017: Molecular Pharmaceutics
https://www.readbyqxmd.com/read/28445041/verbeekite-the-long-unknown-crystal-structure-of-monoclinic-pdse2
#17
Elisabeth Selb, Martina Tribus, Gunter Heymann
Verbeekite, a monoclinic polymorph of PdSe2, was reported for the first time in 2002 by Roberts et al. The mineral has been discovered in the Musonoi Cu-Co-Mn-U mine, Democratic Republic of Congo, and was named after Dr. Théodore Verbeek, the first geoscientist who studied the palladium mineralization there (1955-1967). Until today, the crystal structure of this very rare mineral has been unknown. By syntheses via multianvil high-pressure/high-temperature methods at 11.5 GPa and 1300 °C, synthetic verbeekite could be obtained in a high degree of purity and comparatively good crystal quality, which made it possible to determine the full crystal structure for PdSe2 verbeekite from single-crystal X-ray diffractometer data: I2/a, a = 671...
April 26, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28444956/structural-insights-into-the-recognition-of-n%C3%A2-aryl-and-c8-aryl-dna-lesions-by-the-repair-protein-xpa-rad14
#18
Charlotte Ebert, Nina Simon, Sabine Schneider, Thomas Carell
Aromatic amines are strongly carcinogenic compounds. They are activated in the liver to give reactive nitrenium ions that are known to react with the nucleobases within the DNA duplex. The reaction occurs predominantly at the C8-position of the dG base, which gives C8-acetyl-aryl-, or C8-aryl-dG adducts in an electrophilic aromatic substitution reaction. Alternatively, reaction with the exocyclic 2-NH₂ group is observed. While the C8-adducts retain the base pairing properties, base pairing is strongly compromised in the case of the N²-adducts...
April 26, 2017: Chembiochem: a European Journal of Chemical Biology
https://www.readbyqxmd.com/read/28444920/synthesis-of-mono-bis-and-tris-pentafluoroethyl-tin-derivatives-c2f5-4-nsnxn-x-ph-me-cl-br-cp-n%C3%A2-%C3%A2-1-3
#19
Johannes Klösener, Markus Wiesemann, Mark Niemann, Beate Neumann, Hans-Georg Stammler, Berthold Hoge
For (pentafluoroethyl)phenylstannanes, (C2F5)4-nSnPhn (n = 1-3), and dimethylbis(pentafluoroethyl)stannane, (C2F5)2SnMe2, a high yield synthesis was developed by the use of LiC2F5 as a C2F5 transfer reagent. The treatment of these products with gaseous hydrogen chloride or hydrogen bromide afforded (C2F5)4-nSnXn (X = Cl, Br; n = 1-3) in good yields. The (pentafluoroethyl)stannanes were fully characterized by 1H, 13C, 19F and 119Sn NMR, IR spectroscopy and mass spectrometry. The treatment of the (pentafluoroethyl)tin halides (C2F5)4-nSnXn with 1,10-phenanthroline (phen) led to the formation of the corresponding octahedrally coordinated complexes [(C2F5)4-nSnXn(phen)], the structures of which were elucidated by X-ray diffraction analyses...
April 26, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28444554/relationships-between-environmental-factors-and-participation-in-adults-with-traumatic-brain-injury-stroke-and-spinal-cord-injury-a-cross-sectional-multi-center-study
#20
Alex W K Wong, Sheryl Ng, Jessica Dashner, M Carolyn Baum, Joy Hammel, Susan Magasi, Jin-Shei Lai, Noelle E Carlozzi, David S Tulsky, Ana Miskovic, Arielle Goldsmith, Allen W Heinemann
PURPOSE: To develop and evaluate a model of environmental factors-participation relationships for persons with traumatic brain injury (TBI), stroke, and spinal cord injury (SCI), and test whether this model differed across three diagnostic groups, as well as other demographic and clinical characteristics. METHODS: A cross-sectional observational study included 545 community-dwelling adults with neurological disorders (TBI = 166; stroke = 189; SCI = 190) recruited at three academic medical centers...
April 25, 2017: Quality of Life Research
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