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https://www.readbyqxmd.com/read/29350518/development-of-self-healing-d-gluconic-acetal-based-supramolecular-ionogels-for-potential-use-as-smart-quasi-solid-electrochemical-materials
#1
Shipeng Chen, Baohao Zhang, Nanxiang Zhang, Fengsheng Ge, Bao Zhang, Xiaoji Wang, Jian Song
Formation of supramolecular ionic liquid gels (ionogels) induced by low-molecular mass gelators (LMMGs) is an efficient strategy to confine ionic liquids and the negligible influence of LMMGs on the electrochemical properties of ionic liquids makes ionogels ideal quasi-solid electrochemical materials. Furthermore, the stimuli-responsive and self-healing characters of the supramolecular gel can be utilized for the potential development of smart electrochemical materials. However, the poor mechanical properties of supramolecular ionogel reported so far limit their practical applications...
January 19, 2018: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/29349769/examining-character-structure-and-function-across-childhood-and-adolescence
#2
Jennifer Shubert, Laura Wray-Lake, Amy K Syvertsen, Aaron Metzger
Character strengths are an integral component of positive youth development that can promote flourishing. Developmental principles posit constructs become increasingly complex with age, yet this process has not been examined with character. Using a socioeconomically and ethnically diverse sample of 2,467 youth ages 9-19, bifactor models were estimated across elementary, middle, and high school-age groups to examine age differences in character structure and function. With successive age, a greater number of specific character strength factors were identified, suggesting character structure becomes more differentiated across adolescence...
January 19, 2018: Child Development
https://www.readbyqxmd.com/read/29347479/strength-distribution-of-large-unidirectional-composite-patches-with-realistic-load-sharing
#3
Ankit Gupta, Sivasambu Mahesh, Shyam M Keralavarma
Monte Carlo simulations of the failure of unidirectional fiber composites in a plane transverse to the fiber direction are performed on much larger patches than in previous works, assuming a realistic load redistribution scheme from broken to intact fibers. Computational effort involved in these simulations is substantially reduced using an algorithm based on the quadtree data structure. The empirical strength distribution obtained from the simulations has a weak-link character, regardless of the variability in fiber strengths...
October 2017: Physical Review. E
https://www.readbyqxmd.com/read/29337096/fabrication-and-characterization-of-nanoengineered-biocompatible-n-ha-chitosan-tamarind-seed-polysaccharide-bio-inspired-nanocomposites-for-bone-tissue-engineering
#4
Mohammad Shakir, Iram Zia, Abdur Rehman, Rizwan Ullah
In this communication we describe the fabrication of nano-hydroxyapatite/chitosan-tamarind seed polysaccharide (n-HA/CS-TSP) nanocomposite with a weight ratio of 70/20/10, 70/15/15 and 70/10/20, respectively through a co-precipitation method. A comparative assessment of the properties of n-HA/CS-TSP and n-HA/CS nanocomposites was done by FT-IR, SEM-EDX, TEM, TGA/DTA, XRD and mechanical testing. The results suggested strong chemical interactions between the three components, decreased particle size and homogeneous dispersion of n-HA particles in n-HA/CS-TSP as compared to n-HA/CS...
January 11, 2018: International Journal of Biological Macromolecules
https://www.readbyqxmd.com/read/29323887/benchmarking-excited-state-calculations-using-exciton-properties
#5
Stefanie A Mewes, Felix Plasser, Anna Krylov, Andreas Dreuw
Benchmarking is an every-day task in computational chemistry, yet making meaningful comparisons between different methods is non-trivial. Benchmark studies often focus on the most obvious quantities such as energy differences. But to gain insight, it is desirable to explain the discrepancies between theoretical methods in terms of underlying wavefunctions and, consequently, physically relevant quantities. We present a new strategy of benchmarking excited-state calculations, which goes beyond excitation energies and oscillator strengths and involves the analysis of exciton properties based on the one-particle transition density matrix...
January 11, 2018: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29303171/evolution-of-the-topological-properties-of-two-dimensional-group-iva-materials-and-device-design
#6
Xiang-Long Yu, Jiansheng Wu
Two-dimensional group IVA materials (graphene, silicene, germanene, stanene, and plumbene) are promising candidates for realization of the quantum spin Hall effect and for future device applications. We employ density functional theory, tight-binding models, and a Green's function method to systematically investigate their topological properties. From graphene to plumbene, the strength of spin-orbit coupling and the bulk gap increases with increasing atomic mass, and plumbene, as a normal insulator, is totally different from the other four materials, whose ground states are topological insulators...
January 5, 2018: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29300186/a-maximally-particle-hole-asymmetric-spectrum-emanating-from-a-semi-dirac-point
#7
Yundi Quan, Warren E Pickett
Tight binding models have proven an effective means of revealing Dirac (massless) dispersion, flat bands (infinite mass), and intermediate cases such as the semi-Dirac (sD) dispersion. This approach is extended to a three band model that yields, with chosen parameters in a two-band limit, a closed line with maximally asymmetric particle-hole dispersion: infinite mass holes, zero mass particles. The model retains the sD points for a general set of parameters. Adjacent to this limiting case, hole Fermi surfaces are tiny and needle-like...
January 4, 2018: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/29244205/adding-circle-of-security-parenting-to-treatment-as-usual-in-three-swedish-infant-mental-health-clinics-effects-on-parents-internal-representations-and-quality-of-parent-infant-interaction
#8
Pia Risholm Mothander, Catarina Furmark, Kerstin Neander
This study presents effects of adding Circle of Security-Parenting (COS-P) to an already established comprehensive therapeutic model for early parent-child intervention in three Swedish infant mental health (IMH) clinics. Parents' internal representations and quality of parent-infant interaction were studied in a clinical sample comprised of 52 parent-infant dyads randomly allocated to two comparable groups. One group consisted of 28 dyads receiving treatment as usual (TAU) supplemented with COS-P in a small group format, and another group of 24 dyads receiving TAU only...
December 15, 2017: Scandinavian Journal of Psychology
https://www.readbyqxmd.com/read/29224421/hydrolysis-setting-properties-and-in%C3%A2-vitro-characterization-of-wollastonite-newberyite-bone-cement-mixtures
#9
Tibor Sopcak, Lubomir Medvecky, Maria Giretova, Radoslava Stulajterova, Juraj Durisin
Bone cements based on magnesium phosphates such as newberyite (N; MgHPO4.3H2O) have been shown as potential bone substitutes due to their biocompatibility, biodegradability and ability to support osteoblast differentiation and proliferation. Newberyite can hydrolyze to hydrated magnesium phosphate compounds (e.g. bobierite (Mg3(PO4)2.8H2O)) at alkaline conditions. In this study, 25 and 50 wt% of crystalline β -wollastonite (woll; CaSiO3) was admixed to newberyite powder in order to both enhance the acid-base hydrolysis of newberyite and to produce a functional bone cement...
January 1, 2017: Journal of Biomaterials Applications
https://www.readbyqxmd.com/read/29222474/a-nontrivial-crossover-in-topological-hall-effect-regimes
#10
K S Denisov, I V Rozhansky, N S Averkiev, E Lähderanta
We propose a new theory of the topological Hall effect (THE) in systems with non-collinear magnetization textures such as magnetic skyrmions. We solve the problem of electron scattering on a magnetic skyrmion exactly, for an arbitrary strength of exchange interaction and the skyrmion size. We report the existence of different regimes of THE and resolve the apparent contradiction between the adiabatic Berry phase theoretical approach and the perturbation theory for THE. We traced how the topological charge Hall effect transforms into the spin Hall effect upon varying the exchange interaction strength or the skyrmion size...
December 8, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29222427/exceptional-increase-in-the-creep-life-of-magnesium-rare-earth-alloys-due-to-localized-bond-stiffening
#11
Deep Choudhuri, Srivilliputhur G Srinivasan, Mark A Gibson, Yufeng Zheng, David L Jaeger, Hamish L Fraser, Rajarshi Banerjee
Several recent papers report spectacular, and unexpected, order of magnitude improvement in creep life of alloys upon adding small amounts of elements like zinc. This microalloying effect raises fundamental questions regarding creep deformation mechanisms. Here, using atomic-scale characterization and first principles calculations, we attribute the 600% increase in creep life in a prototypical Mg-rare earth (RE)-Zn alloy to multiple mechanisms caused by RE-Zn bonding-stabilization of a large volume fraction of strengthening precipitates on slip planes, increase in vacancy diffusion barrier, reduction in activated cross-slip, and enhancement of covalent character and bond strength around Zn solutes along the c-axis of Mg...
December 8, 2017: Nature Communications
https://www.readbyqxmd.com/read/29218416/stability-and-donor-acceptor-bond-in-dinuclear-organometallics-cpm1-m2cl3-m1-m2%C3%A2-%C3%A2-b-al-ga-in-cp%C3%A2-%C3%A2-%C3%AE-5-c5h5
#12
Yaru Dang, Lingpeng Meng, Mei Qin, Qingzhong Li, Xiaoyan Li
The geometries and stabilities of the dinuclear organometallics CpM1-M2Cl3 (M1, M2 = B, Al, Ga, In; Cp = η 5-C5H5) have been investigated by density functional theory (DFT) at M06 L/6-311G(d, p) levels. The nature of the donor-acceptor M1 → M2 bond was also studied based on the atoms in molecules (AIM) theory, energy decomposition analysis (EDA) and natural bond orbital (NBO) analysis. The results show that the electronegativity of the M atom determines the stability and covalent character of the dinuclear organometallics CpM1-M2Cl3...
December 7, 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/29213149/effect-of-rubber-polarity-on-cluster-formation-in-rubbers-cross-linked-with-diels-alder-chemistry
#13
L M Polgar, E Hagting, P Raffa, M Mauri, R Simonutti, F Picchioni, M van Duin
Diels-Alder chemistry has been used for the thermoreversible cross-linking of furan-functionalized ethylene/propylene (EPM) and ethylene/vinyl acetate (EVM) rubbers. Both furan-functionalized elastomers were successfully cross-linked with bismaleimide to yield products with a similar cross-link density. NMR relaxometry and SAXS measurements both show that the apolar EPM-g-furan precursor contains phase-separated polar clusters and that cross-linking with polar bismaleimide occurs in these clusters. The heterogeneously cross-linked network of EPM-g-furan contrasts with the homogeneous network in the polar EVM-g-furan...
November 28, 2017: Macromolecules
https://www.readbyqxmd.com/read/29206118/structural-and-computational-analysis-of-intermolecular-interactions-in-a-new-2-thiouracil-polymorph
#14
Ivana Fabijanić, Dubravka Matković-Čalogović, Viktor Pilepić, Krešimir Sanković
The crystallization and characterization of a new polymorph of 2-thiouracil by single-crystal X-ray diffraction, Hirshfeld surface analysis and periodic density functional theory (DFT) calculations are described. The previously published polymorph (A) crystallizes in the triclinic space group P\overline{1}, while that described herein (B) crystallizes in the monoclinic space group P21/c. Periodic DFT calculations showed that the energies of polymorphs A and B, compared to the gas-phase geometry, were -108.8 and -29...
December 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/29200304/salt-responsive-fe3o4-nano-composites-and-phase-behavior-in-water
#15
Asghar Dolatkhah, Lee D Wilson
The ability to achieve exquisite control over polymer building blocks within multi-compartment magnetite nanocomposites (NCs) to afford predictable and ordered packing hierarchical structures remains a significant challenge for the design of NCs. Thus, there is an urgent need to develop new types of nano dimensional assemblies that undergo responsive shape-shift, size-, phase- and morphological transitions, especially for processes that are triggered by biologically relevant stimuli such as ionic gradients to meet the demand for diverse applications...
December 4, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/29172829/formulation-and-optimization-of-duloxetine-hydrochloride-buccal-films-in-vitro-and-in-vivo-evaluation
#16
Amr Mostafa El Sharawy, Marwa Hassan Shukr, Ahmed Hassen Elshafeey
Duloxetine hydrochloride (DH) is a serotonin-norepinephrine reuptake inhibitor (SSNRI) indicated for the treatment of depression. Duloxetine suffers from reduced oral bioavailability (≈50%) due to hepatic metabolism. This study aims to develop DH buccoadhesive films to improve its bioavailability. DH buccoadhesive films were prepared adopting the solvent casting method using hydroxypropyl methylcellulose (HPMC) and polyvinyl alcohol (PVA). The prepared films were evaluated for weight uniformity, drug content, surface pH, swelling index, mucoadhesion strength and drug release percentages...
November 2017: Drug Delivery
https://www.readbyqxmd.com/read/29154874/preparation-and-characterization-of-three-dimensional-scaffolds-based-on-hydroxypropyl-chitosan-graft-graphene-oxide
#17
P R Sivashankari, A Moorthi, K Mohamed Abudhahir, M Prabaharan
Hydroxypropyl chitosan (HPCH), a water soluble derivative of chitosan, is widely considered for tissue engineering and wound healing applications due to its biocompatibility and biodegradability. Graphene oxide (GO) is a carbon-based nanomaterial which is capable of imparting desired properties to the scaffolds. Hence, the integration of GO into HPCH could allow for the production of HPCH-based scaffolds with improved swelling character, mechanical strength, and stability aimed at being used in tissue engineering...
November 14, 2017: International Journal of Biological Macromolecules
https://www.readbyqxmd.com/read/29151615/effect-of-doping-of-kdp-crystal-with-amino-acid-l-arginine-on-the-strength-properties-and-character-of-laser-damage
#18
E F Dolzhenkova, E I Kostenyukova, O N Bezkrovnaya, I M Pritula
Studied were the strength characteristics of KDP crystals doped with l-arginine under a concentrated load and irradiation of the first harmonic YAG:Nd(3+) laser. The crystals were obtained by means of the temperature reduction method on a point seed, the content of l-arginine in the aqueous solution being 0.3, 0.4, 1.0 and 1.4 wt%. The character of the dependence of KDP microhardness versus the concentration of amino acid in the crystal was investigated. The regularities of brittle damage of the doped KDP crystal at mechanical testing and laser irradiation were shown to be similar...
November 15, 2017: Journal of Crystal Growth
https://www.readbyqxmd.com/read/29140693/nonadiabatic-dynamics-of-cycloparaphenylenes-with-td-dftb-surface-hopping
#19
Ljiljana Stojanovic, Saadullah G Aziz, Rifaat Hassan Hilal, Felix Plasser, Thomas A Niehaus, Mario Barbatti
We implemented a version of the decoherence-corrected fewest switches surface hopping based on linear-response time-dependent density functional tight binding (TD-DFTB), enhanced by transition density analysis. The method has been tested for the gas-phase relaxation dynamics of two cycloparaphenylene molecules, [8]CPP and [10]CPP, explaining some important features of their nonadiabatic dynamics, such as the origin of their long fluorescence lifetimes (related to the slow radiative emission from the S1 state) and the trend of increasing the fluorescence rate with the molecular size (related to an increase in the S1-S0 energy gaps and oscillator strengths in the larger molecule)...
November 15, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29131633/effect-of-the-helix-coil-transition-in-bovine-skin-gelatin-on-its-associative-phase-separation-with-lysozyme
#20
Yurij A Antonov, Irina Zhuravleva, Alexander Volodine, Paula Moldenaers, Ruth Cardinaels
It is known that the formation of electrostatic polyelectrolyte complexes can induce conformational changes in the interacting macromolecules. However, the opposite effect, namely, that of the helix-coil transition of one of the interacting polyelectrolytes on its associative phase separation with another polyelectrolyte and the possible phase transitions in such systems, has not been determined. Atomic force and confocal laser scanning microscopy, phase analysis, dynamic and electrophoretic light scattering, turbidimetry, absorption, and fluorescence measurements as well as differential scanning calorimetry and rheology were used to study the effect of the helix-coil transition in bovine skin gelatin (Gel) on its associative phase separation with hen egg white lysozyme (Lys) at different temperatures (18-40 °C) and various Lys/Gel weight ratios (0...
November 13, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
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