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Quinazolinone and isoxazoline systems have attracted much attention due to their interesting pharmacological properties. The association of these two pharmacophores in a single hybrid structure can boost the biological activity or bring a new one. Inspired by this new paradigm, in the present work we report the synthesis and spectroscopic characterization of new quinazolinone–isoxazoline hybrids. The target compounds were obtained via 1,3-dipolar cycloaddition reactions of arylnitriloxides and N-allylquinazolinone. The synthesized compounds were characterized using spectroscopic techniques such as IR, 1D NMR (1H and 13C), 2D NMR (COSY and HSQC), and high-resolution mass spectrometry (HRMS). The spectral data show that this reaction leads only to the 3,5-disubstituted isoxazoline regioisomer, and that the observed regiochemistry is not affected by the nature of the substituents in the phenyl ring of the dipole. In addition, a theoretical study was performed using density functional theory (DFT) to support the experimental results in regard to the regiochemistry of the studied reactions. The computational mechanistic study was in good agreement with the experimental data.

Historical Encounters is an open access, interdisciplinary journal, dedicated to the empirical and theoretical study of: • historical consciousness; • historical cultures; and • history education. This special issue arose out of the symposium «Epistemic Cognition in History—insights into structure and practice» that was held at the 2018 Annual Meeting of the American Educational Research Association (AERA) in New York, organized by the first and third guest editors. In addition, it was inspired by the work of the second guest editor, an associate editor of Historical Encounters, who recently published a handbook chapter about epistemic cognition and historical thinking (Mathis & Parkes, 2020). Adapting Hofer’s (2016) domain-general understanding, we use the phrase “epistemic cognition in history” to refer broadly to individuals’ beliefs, concepts, thinking, and reasoning about knowledge and knowing in the field of history. → for citations see bibliography in the document, +repphzhbib2022A

Non-carrier injection (NCI) mode is an emerging driving mode for light-emitting diodes (LEDs) with numerous advantages. Revealing the relationship between the current and the applied alternating voltage in mathematical formulas is of great significance for understanding the working mechanism of NCI–LEDs and improving device performance. In this work, a theoretical model of the relationship between NCI–LED current and time-varying voltage is constructed. Based on the theoretical model, the real-time current is derived, which is consistent with the experimental results. Key parameters that can improve device performance are discussed, including voltage amplitude, frequency, equivalent capacitance, and LED reverse current. The theory presented here can serve as an important guidance for the rational design of the NCI–LEDs.

Based on the Social Simulation Theory of dreaming (SST), we studied the effects of voluntary social seclusion on dream content and sleep structure. Specifically, we studied the Compensation Hypothesis, which predicts social dream contents to increase during social seclusion, the Sociality Bias – a ratio between dream and wake interactions – and the Strengthening Hypothesis, which predicts an increase in familiar dream characters during seclusion. Additionally, we assessed changes in the proportion of REM sleep. Sleep data and dream reports from 18 participants were collected preceding (n = 94), during (n = 90) and after (n = 119) a seclusion retreat. Data were analysed using linear mixed-effects models. We failed to support the Compensation Hypothesis, with dreams evidencing fewer social interactions during seclusion. The Strengthening Hypothesis was supported, with more familiar characters present in seclusion dreams. Dream social interactions maintained the Sociality Bias even under seclusion. Additionally, REM sleep increased during seclusion, coinciding with previous literature and tentatively supporting the proposed attachment function for social REM sleep. CC BY 4.0© 2021 The Authors. British Journal of Psychology published by John Wiley & Sons Ltd on behalf of British Psychological SocietyFirst published: 09 June 2021

An eco-friendly and a facile route successfully prepared novel cerium oxide nanoparticles functionalized by gelatin. The introduced CeO2@gelatin was investigated in terms of FE-SEM, EDX, TEM, chemical mapping, FT-IR, and (TGA) thermal analyses. These characterization tools indicate the successful synthesis of a material having CeO2 and gelatin as a composite material. The prepared composite CeO2@gelatin was used as an environment-friendly coated film or X60 steel alloys in acidizing oil well medium. Moreover, the effect of CeO2 percent on film composition was investigated. LPR corrosion rate, Eocp-time, EIS, and PDP tools determined the corrosion protection capacity. The CeO2@gelatin composite exhibited high protection capacity compared to pure gelatin; in particular, 5.0% CeO2@gelatin coating film shows the highest protection capacity (98.2%), with long-term anti-corrosive features. The % CeO2@gelatin-coated films formed the protective adsorbed layer on the steel interface by developing a strong bond among nitrogen atoms in the CeO2@gelatin film and the electrode interface. Surface morphology using FESEM measurements confirmed the high efficiency of the fabricated CeO2@gelatin composite on the protection X60 steel alloys. DFT calculations and MC simulations were explored to study the relations between the protection action and the molecular construction of the coated systems, which were in good alignment with the empirical findings.

Resumen: Se determinaron las repercusiones biopsicosociales en población española afectada por un proceso de desahucio. Revisión panorámica en PubMed, Scopus, PsycINFO, CINAHL, LILACS, CSIC, MEDES, Scielo, Dialnet, Cuiden Plus y Cochrane hasta septiembre de 2018. La estrategia de búsqueda fue (Eviction OR “Home eviction” OR “Housing eviction” OR “Households at risk of eviction” OR Foreclosure) AND (“Health” OR “Mental Health” OR “Psychosocial impact” OR “Impacts on health” OR “Social impact indicators” OR “Social Determinants of Health” OR “Social Indicators”). Se seleccionaron 11 estudios con año de publicación en 2008 y posteriores, cuantitativos o cualitativos. Se midió la calidad y se organizaron los resultados atendiendo al modelo biopsicosocial. Desde el punto de vista físico, se identificó una deficiente autopercepción de la salud y aumentaron las enfermedades crónicas, el dolor y el consumo de fármacos. Psicológicamente, se detectaron pensamientos negativos, emociones recurrentes y aumento de ansiedad, depresión, trastorno mental y estrés postraumático. Socialmente, se describe una afectación de la familia, la descendencia y la persona avalista, así como del sistema sanitario con más visitas médicas y a urgencias. Se identificaron peores indicadores en las mujeres respecto a dolor de cabeza, tabaquismo, autopercepción del estado de salud general, salud mental y malestar mental (mayor depresión, ansiedad y otros tipos de malestar psicológico), y peor autopercepción de la salud en las hijas frente a los hijos. Es necesario un abordaje desde la salud pública, vigilancia epidemiológica, protocolos de actuación y programas de salud para asesorar, diagnosticar, prevenir, proteger y promover la salud de la población afectada. Abstract: The biopsychosocial consequences in Spanish population affected by an eviction process were described in this paper. A scoping review was conducted, consulting the following databases: PubMed, Scopus, PsycINFO, CINAHL, LILACS, CSIC, MEDES, Scielo, Dialnet, Cuiden Plus and Cochrane. The search strategy was (Eviction OR “Home eviction” OR “Housing eviction” OR “Households at risk of eviction” OR Foreclosure) AND (“Health” OR “Mental Health” OR “Psychosocial impact” OR “Impacts on health” OR “Social impact indicators” OR “Social Determinants of Health” OR “Social Indicators”).Eleven articles published between 2008 and September 2018 were selected. They followed a quantitative or qualitative methodology. The research quality was measured, and the results were organized according to the biopsychosocial model. From the physical perspective, results described a poor self-perception of health, as well as an increase of chronic diseases, pain, drug consumptions. From the psychological perspective, it was found negative thoughts, recurrent emotions and increased anxiety, depression, mental disorder and post-traumatic stress. From the social perspective, it was found that family, the offspring and the guarantor were affected, as well as the health system with greater medical visits and emergencies. This review showed worse health indicators among women, such as a headache, smoking habits, worse self-perception of health and more mental health disorders (depression, anxiety and other types of psychological distress). Daughters revealed worse self-perception of health than sons. It is necessary an approach from public health, epidemiological surveillance, action protocols and health programs, to advise, diagnose, prevent, protect and promote the health of the Spanish population affected.

In this theoretical study, certain characteristics of orthorexia nervosa (ON) are assessed. As a type of disordered eating, ON is characterized as pathological healthy eating obsession. By reviewing previous literature, four orthorexic traits are investigated whether they meet the conditions of becoming adaptive drivers of human behavior. First, learned neophobia to avoid “improper” foods is considered as an advantageous strategy, secondly, ON being a cohesive force based on common beliefs and its religious, virtuous characteristics is adaptive as well. The third orthorexic trait in the form of physiological consequences (refeeding syndrome, malnutrition) suggests that ON is rather a nonadaptive health behavior, along with the fourth characteristic, namely, the psychological disturbances that health anxiety may induce. To conclude, ON can be viewed as an inherently useful tool to protect one’s health by diet, but also as a phenomenon which has extreme forms causing health problems. The exact etiologies are unexplored, therefore, the psychological, social and cultural drivers of extreme healthy eating are important to understand for future improvements. In order to establish the criteria and therapeutic guidelines, it would be beneficial to collect narrative data and experiences from individuals with orthorexic tendencies.

1,3,6,8-Tetrasubstituted pyrene derivatives with two types of substituents (4-(2,2-dimethylpropyloxy)pyridine, 1-decyl-1,2,3-triazole, 1-benzyl-1,2,3-triazole, and pyrazole), substituted in such a way that provides the long axial symmetry, are prepared and characterized in the present study. To the best of our knowledge, the pyrene derivative containing the same heteroaryl motif (triazole) but substituted by two various alkyls, straight decyl and benzyl-based side chains (C), is reported for the first time. For comparison, compounds with one kind of triazole motif and substituted pyridine or pyrazole groups were prepared (A and B). The photophysical properties of all molecules were evaluated by thermogravimetric analysis (TGA) and UV-Vis spectroscopy (absorption and emission spectra, quantum yields, and fluorescence lifetimes). The obtained results were compared to analogues substituted at the 1,3,6,8 positions by one kind of substituent and also with all the 1,3,6,8-tetrasubstituted pyrenes reported in the literature substituted by two kinds of substituents with a substitution pattern that provides long axial symmetry. In addition, theoretical studies based on DFT and TD-DFT were performed that supported the interpretation of the experimental results. The photophysical properties of tetrasubstituted pyrene derivatives having triazole units at the 1,8-positions, respectively, and other identical substituents at the 3,6 positions show the dominance of triazole units in the pyrene framework; the dominance is even higher in the case of the substitution of 1,3,6,8 positions by triazoles, but containing two various alkyls.

For some values of the total angular momentum consistent with reaction, the title processes involve nonreactive trajectories proceeding through a single rebound mechanism during which the internal motion of the reagent diatom is nearly unperturbed. When such paths are in a significant amount, the classical reaction probability is found to be markedly lower than the quantum mechanical one. This finding was recently attributed to an unusual quantum effect called diffraction-mediated trapping, and a semiclassical correction was proposed in order to take into account this effect in the classical trajectory method. In the present work, we apply the resulting approach to the calculation of opacity functions as well as total and state-resolved integral cross sections (ICSs) and compare the values obtained with exact quantum ones, most of which are new. As the title reactions proceed through a deep insertion well, mean potential statistical calculations are also presented. Seven values of the collision energy, ranging from 30 to 1127 K, are considered. Two remarkable facts stand out: (i) The corrected classical treatment strongly improves the accuracy of the opacity function as compared to the usual classical treatment. When the entrance transition state is tight, however, those trajectories crossing it with a bending vibrational energy below the zero point energy must be discarded. (ii) The quantum opacity function, particularly its cutoff, is finely reproduced by the statistical approach. Consequently, the total ICS is also very well described by the two previous approximate methods. These, however, do not predict state-resolved ICSs with the same accuracy, proving thereby that (i) one or several genuine quantum effects involved in the dynamics are missed by the corrected classical treatment and (ii) the dynamics are not fully statistical.

Basaran, Murat Alper/0000-0001-9887-5531 WOS: 000460758200048 In this theoretical study, calculations for the three types of the tetrazole which are 2-(1H-Tetrazole-5-yl)-3-phenylacrylonitrile, 2-(1H-Tetrazole-5-yl)-3-(4-nitrophenylacrylonitrile), and 2-(1H-Tetrazole-5-yl)-3-(4-hydroxyphenyl acrylonitrile) showing the corrosion inhibition efficiency on mild steel in 1M HCl were carried out with the Density Functional Theory (DFT) at the B3LYP functionals with the use of 6-311g (d, p) basis set. Calculated parameters such as E-HOMO, E-LUMO, energy gap, electronegativity (chi), chemical potential (mu), hardness (eta), softness (S), electrophilicity, electrofugality, nucleofugality, Proton affinity, polarizability and hyperpolarizability. The correlation and regression analysis have been conducted to determine which descriptors have effect on inhibition efficiency. Both the theoretical results and experimental data are in accordance based on the inhibition efficiency.

A brief review of experimental and theoretical studies of half-metallic ferromagnets (HMF) and spin gapless semiconductors (SGS) is given. The data on resistivity and magnetoresistivity are presented. An important role of non-quasiparticle states owing to electron-magnon scattering in transport properties is discussed. The problem of low-temperature resistivity in HMF is treated in terms of one-magnon and two-magnon scattering processes., Physics of Metals and Metallography, special issue, 4 pages

Autosymmetric Boolean functions are “regular functions” that are rather frequent in the set of Boolean functions describing standard circuits. Autosymmetry is typically exploited for improving the synthesis time and the quality of the optimized circuits. This paper studies in not a naive way, for the first time, the autosymmetry of incompletely specified functions, i.e., Boolean functions with don't care conditions. The theory of autosymmetry for completely specified functions is extended to the incompletely specified case and a new heuristic algorithm is provided for the detection of autosymmetry. The experimental results validate the theoretical study and show that the 77 % of the considered benchmarks has an improved autosymmetry degree.

The only unequivocal known criterion for single-parameter scaling Anderson localization relies on the knowledge of the full conductance statistics. To date, theoretical studies have been restricted to model systems with symmetric scatterers, hence lacking universality. We present an in-depth statistical study of conductance distributions P(g), in disordered ‘micrometer-long’ carbon nanotubes using first principles simulations. In perfect agreement with the Dorokov-Mello-Pereyra-Kumar scaling equation, the computed P(g) exhibits a nontrivial, non-Gaussian, crossover to Anderson localization which could be directly compared with experiments., This work was supported by the US Department of Energy and by the Spanish Ministerio de Economía y Competitividad and European Regional Development Fund (Grant No. FIS2015-69295-C3-3-P). This work benefited from support by the National Center of Competence in Research BioInspired Materials funded by the Swiss National Science Foundation.

Non-terrestrial networks (NTN) are expected to play a key role in extending and complementing terrestrial 5G networks in order to provide services to air, sea, and un-served or under-served areas. This paper focuses the attention on the uplink, where terminals are able to establish a direct link with the NTN at Ka-band. To reduce the collision probability when a large population of terminals is transmitting simultaneously, we propose a grant-free access scheme called resource sharing beamforming access (RSBA). We study RBSA for low Earth orbit (LEO) satellite communications with massive multiple-input multiple-output (MIMO). The idea is to benefit from the spatial diversity to decode multiple overlapped signals. We have devised a blind and open-loop beamforming technique, where neither the receiver must carry out brute-force search in azimuth and elevation, nor are the terminals required to report channel state information. Upon deriving the theoretical throughput, we show that RBSA is appropriate for grant-free access to LEO satellite, it reduces the probability of collision, and thus it increases the number of terminals that can access the media. Practical implementation aspects have been tackled, such as the estimation of the required statistics, and the determination of the number of users. © 2021 by the authors. Licensee MDPI, Basel, Switzerland.

Due to the potential applications of transition metal nitrides in modern electronic and spintronic devices, we have systematically studied the magnetic properties of δ-MoN induced by the Mn dopant, with the goal of identifying the origin of magnetism and figuring out the magnetic coupling mechanism between the Mn dopants. Based on the density functional theory, one Mn atom doped at different Mo sites (2a and 6c in the International Tables) in the unit cell of δ-MoN was firstly studied. It was found that the Mn dopant located at the 2a or 6c site leads to significant spin splitting of the density of states, suggesting that the Mn doping induces magnetism in δ-MoN. The calculations were then extended to a 2 × 1 × 2 supercell, which contains two impurity Mn atoms. Detailed analysis reveals that the different couplings of the Mn–Mn pair cannot be simply attributed to the different Mn–Mn distances but are closely related to the electronic processes that take place in the segment (–N– or –N–Mo–N–) that connects two Mn dopants. The mechanisms responsible for the FM/AFM coupling of the Mn–Mn pairs are the superexchange and the p–d exchange mediated by the N atoms, and the d–d coupling between the host Mo atom and the Mn dopant.

The dynamics of magnetization relaxation in ferrofluids are studied with statistical-mechanical theory and Brownian dynamics simulations. The particle dipole moments are initially perfectly aligned, and the magnetization is equal to its saturation value. The magnetization is then allowed to decay under zero-field conditions toward its equilibrium value of zero. The time dependence is predicted by solving the Fokker-Planck equation for the one-particle orientational distribution function. Interactions between particles are included by introducing an effective magnetic field acting on a given particle and arising from all of the other particles. Two different approximations are proposed and tested against simulations: a first-order modified mean-field theory and a modified Weiss model. The theory predicts that the short-time decay is characterized by the Brownian rotation time τB, independent of the interaction strength. At times much longer than τB, the asymptotic decay time is predicted to grow with increasing interaction strength. These predictions are borne out by the simulations. The modified Weiss model gives the best agreement with simulation, and its range of validity is limited to moderate, but realistic, values of the dipolar coupling constant. © 2020 American Physical Society. A.O.I. gratefully acknowledges research funding from the Ministry of Science and Higher Education of the Russian Federation (Contract No. 02.A03.21.006, Ural Mathematical Center Project No. 075-02-2020-1537/1).

Social tipping, where minorities trigger larger populations to engage in collective action, has been suggested as one key aspect in addressing contemporary global challenges. Here, we refine Granovetter’s widely acknowledged theoretical threshold model of collective behavior as a numerical modelling tool for understanding social tipping processes and resolve issues that so far have hindered such applications. Based on real-world observations and social movement theory, we group the population into certain or potential actors, such that – in contrast to its original formulation – the model predicts non-trivial final shares of acting individuals. Then, we use a network cascade model to explain and analytically derive that previously hypothesized broad threshold distributions emerge if individuals become active via social interaction. Thus, through intuitive parameters and low dimensionality our refined model is adaptable to explain the likelihood of engaging in collective behavior where social-tipping-like processes emerge as saddle-node bifurcations and hysteresis., Scientific Reports, 10 (1), ISSN:2045-2322

Hydroxyphenyl-azoles are among the most popular ESIPT (Excited State Intramolecular Proton Transfer) scaffolds and as such, they have been thoroughly studied. Nevertheless, some aspects regarding the interplay between the emissive properties of these fluorophores and the size of their π-conjugated framework remain controversial. Previous studies have demonstrated that benzannulation of 2′-hydroxyphenyl-oxazole at the phenol group of the molecule can lead to either red- or blue-shifted fluorescence emission, depending on the site where it occurs. In this report, benzannulation at the heterocyclic unit (the oxazole site) is analysed in order to get the whole picture. The extension of π-conjugation does not significantly affect the ESIPT emission wavelength, but it leads instead to higher energy barriers for proton transfer in the first excited singlet state, as a consequence of dramatic changes in the charge transfer character of excitation caused by successive benzannulation. Theoretical calculations revealed an interesting connection between intramolecular charge transfer and excited-state aromaticity in the S1 state. The theoretical approach presented herein allows the behaviour of hydroxyphenyl-oxazoles in the excited state to be rationalized and, more generally, a deeper understanding of the factors governing the ESIPT process to be obtained, a crucial point in the design of new and efficient fluorophores. Fil: Mena, Leandro Daniel. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Química Orgánica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina Fil: Vera, Domingo Mariano Adolfo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones en Biodiversidad y Biotecnología; Argentina Fil: Baumgartner, Maria Teresa del V.. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Química Orgánica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina

A DFT study of the mechanism of the Borono-Mannich reaction using benzylamine and piperidine as representative examples of primary and secondary amines with pinacol allenylboronate is presented. The study shows that both reactions progress through coordination between the boron and the phenolic oxygen. Ring size strain and hydrogen bond activation appear to determine the observed divergent regioselectivity. In the case of benzylamine, the eight-membered ring transition structure that leads to the propargylamine exhibits a hydrogen bond between the hydrogen attached to the nitrogen and the phenolic oxygen, whereas for piperidine a hydrogen bond between the hydrogen on the imine carbon and one of the oxygens of the pinacol group was observed in the six-membered ring transition structure toward the allenylamine. Fil: Simonetti, Sebastián Osvaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina Fil: Pellegrinet, Silvina Carla. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina

Experiments show that clusters consisting of nano-sized ferromagnetic particles strongly affect the intensity of heat production during magnetic hyperthermia. In this paper, a theoretical study and mathematical modelling of the heat production by clusters of single-domain ferromagnetic particles, immobilized in a host medium, are presented. Two situations of strong and weak magnetic anisotropy of the particles are considered. Our results show that, in the case of strong anisotropy, the clusterization weakens the thermal effect, whereas in the case of weak anisotropy it enhances it. © 2020 The Author(s) Published by the Royal Society. All rights reserved. Ministry of Education and Science of the Russian Federation, Minobrnauka: FEUZ-2020-0051 Russian Foundation for Basic Research, RFBR: 18-08-00178, 20-02-00022, 19-52-45001 Data accessibility. This article has no additional data. Competing interests. We declare we have no competing interests. Funding. This work has been done with the financial support of a programme of the Ministry of Education and Science of the Russian Federation, projects 02.A03.21.0006 and FEUZ-2020-0051, as well as of the Russian Foundation of Basic Research, projects 18-08-00178, 19-52-45001 and 20-02-00022.

The thin interface limit of the phase-field model is extended to include transport via melt convection. A double-sided model (equal diffusivity in liquid and solid phases) is considered for the present analysis. For the coupling between phase-field and Navier-Stokes equations, two commonly used schemes are investigated using a matched asymptotic analysis: (i) variable viscosity and (ii) drag force model. While for the variable viscosity model, the existence of a thin interface limit can be shown up to the second order in the expansion parameter, difficulties arise in satisfying no-slip boundary condition at this order for the drag force model. Nevertheless, detailed numerical simulations in two dimensions show practically no difference in dendritic growth profiles in the presence of forced melt flow obtained for the two coupling schemes. This suggests that both approaches can be used for the purpose of numerical simulations. Simulation results are also compared to analytic theory, showing excellent agreement for weak flow. Deviations at higher fluid velocities are discussed in terms of the underlying theoretical assumptions. © 2020 The Author(s) Published by the Royal Society. All rights reserved. European Space Agency, ESA Deutsche Forschungsgemeinschaft, DFG Russian Science Foundation, RSF: 16-11-10095 Deutsche Forschungsgemeinschaft, DFG Data accessibility. This article has no additional data. Authors’ contributions. All the authors have contributed equally to this work. Competing interests. We declare we have no competing interest. Funding. P.K.G. acknowledges the support by the European Space Agency (ESA) under research project MULTIPHAS grant no. (AO-2004) and the German Aerospace Center (DLR) Space Management under contract no. 50WM1541 and also from the Russian Science Foundation under project no. 16-11-10095. A.S. and F.V. acknowledges financial support by the German Research Foundation (DFG) under the project no. Va205/17-1.

In the present study, a nonlocal finite element method (FEM) is proposed to investigate the free vibration of functionally graded (FG) nanobeams resting on two parameters, the Winkler–Pasternak elastic foundation. Using the Eringen’s nonlocal elasticity theory, the Euler–Bernoulli beam model is implemented. The equations of motion are obtained by using Hamilton’s principle. Material properties of the beam vary in the thickness (height) direction based on the power law. The frequencies of functionally graded nanobeam are obtained for simply supported (S-S) boundary conditions with various values of power law exponent, small-scale (nonlocal) parameter, Winkler foundation parameter, and Pasternak foundation parameter. Vibration response of nano-scaled functionally graded beam resting on the Winkler–Pasternak elastic foundation is investigated via the nonlocal finite element method. A comparison of the numerical results of the present study with those from the open literature demonstrates a good agreement. Also, the difference between classical elasticity theory and nonlocal elasticity theory is discussed in this study. Research Support Funds Grant Purdue University Indiana University-Purdue University Indianapolis

We have investigated the dynamics of a quantum particle in the optical lattice potential. Initially, the quantum particle was represented by a Gaussian wave packet, located in the center of the well. The corresponding Schrödinger equation was solved explicitly by the method of the Chebyshev global propagation. Obtained solutions were also used for the construction of the Wigner functions. We found a great number of local abrupt changes of the solution shape. To explain this behavior, we used the fact that structurally stable systems, which form the largest class of the low dimensional dynamical systems, can be modeled and classified according to the catastrophe theory. All important features of the exact solution were explained on the basis of the mathematical properties of the catastrophic model. Such an approach enabled us to extract relevant information out of numerical solutions without employing any kind of approximations. We have investigated the influence of the Wigner catastrophes on the details of the quantum-classical correspondence breakdown. The wave packet was found to expand rapidly, filling the whole classically available area of the phase space. It was found that its self-interference pattern saturates quickly. A region of the phase space emerges in which the Wigner function oscillations transform into the singularity driven fluctuations. Once this region covers the whole area of the phase space, a wave packet dynamics enters into the new regime where its Wigner function fluctuates around the ergodic average. It will be shown that all mentioned processes are caused by the proliferation of the catastrophes and their mutual interactions.

The aim of this paper is to chart the value creation process of firms excelling in sustainability. To accomplish this goal, we devise an analytical framework based on a review of the literature combining value creation in service-dominant logic (SDL) and sustainability. We then use the framework to analyze the practices of 100 firms excelling in sustainability, so as to offer a contribution in the form of a combination of insights from practice and theoretical analysis portraying the service ecosystem incorporating sustainability. The double-step analysis highlighted the relevance of a multi-actor perspective as a driver for the incorporation of sustainability in the value creation process, as well as the relevance of actors&rsquo, participation in firms&rsquo, processes, such as in resource integration and in line with the aim of sustainable service provision. The results advance the understanding of the elements of SDL as well as how the interplay among them occurs from a sustainability-based perspective.

The nodal-line semimetals have attracted immense interest due to the unique electronic structures such as the linear dispersion and the vanishing density of states as the Fermi energy approaching the nodes. Here, we report temperature-dependent transport and scanning tunneling microscope (spectroscopy) (STM[S]) measurements on nodal-line semimetal ZrSiSe.Our experimental results and theoretical analyses consistently demonstrate that the temperature induces Lifshitz transitions at 80 and 106 K in ZrSiSe, which results in the transport anomalies at the same temperatures. More strikingly, we observe a V-shaped dip structure around Fermi energy from the STS spectrum at low temperature,which can be attributed to co-effect of the spin-orbit coupling and excitonic instability. Our observations indicate the correlation interaction may play an important role in ZrSiSe, which owns the quasi-two-dimensional electronic structures., Comment: 6 pages, 4 figures

We examined perceived ingroup and outgroup victimhood beliefs across group status and how these were uniquely associated with ingroup and outgroup attitudes and attribution of responsibility among majority (Turkish, N = 141) and minority (Kurdish, N = 86) group members in Turkey. We further explored whether the extent to which collective victimhood beliefs were shared via ingroup and outgroup members predicted our dependent measures beyond the subjective perception of ingroup victimhood. Findings showed that both groups perceived higher ingroup victimhood compared to outgroup victimhood and this difference was more pronounced among the minority group. Perceived outgroup victimhood beliefs, compared to ingroup victimhood beliefs, were more closely related to intergroup outcomes, and led to more positive outgroup and more negative ingroup outcomes. Both groups shared collective victimhood beliefs more with their ingroup friends than their outgroup friends and ingroup sharing of collective victimhood was a stronger predictor of intergroup outcomes, relating to more positive ingroup and more negative outgroup outcomes. Outgroup sharing of collective victimhood was related to more positive outgroup attitudes and lower ingroup responsibility among the Turkish group, whereas it was not related to outgroup attitudes and negatively related to ingroup attribution of responsibility among the Kurdish group. Practical and theoretical implications of the findings were discussed. Publisher's Version

A novel metal-organic planar NiS4 - type complex, trans- Ni(II)-bis[O-(2-butoxyethyl)-(4-methoxyphenyl)dithiophosphonate], was synthesized by the reaction of ammonium salt of O-dithiophosphonic acid with Ni(CH3COO)2. The crystal structure of Ni(II)-complex was determined by X-ray Diffraction (XRD) analysis. As a result of the X-ray crystal and molecule structure analyses of the studied trans- Ni(II)-complex, it was obtained that the central nickel atom is coordinated by four sulphur atoms in slightly distorted a square-planar geometry. The X-ray structure confirms a trans isomer of the Ni(II)-complex. The Ni(II)-complex crystallizes in the monoclinic space group C12/c1 with unit cell parameters a 22.376(3) (Å), b 18.466(3) (Å) and c 8.6875(13) (Å). In addition, theoretical calculations with the basis set of B3LYP/6-311 + G(2d,p) are performed to determine the structural properties, FT-IR, NMR spectrum, electronic properties and NBO analysis of the compound. The experimental and computed results of the Ni(II)-complex were found to be in good agreement. © 2018 Elsevier B.V.

International audience; n the last two decades resilience has emerged as a promising concept that can help societies and more generally social-ecological systems become less vulnerable to shocks and stressors. As such it has been adopted by a large number of disciplines—from psychology, physics, and ecology to disaster risk reduction, climate change adaption, and humanitarian and food security interventions. However, although numerous definitions or measures of resilience have been proposed, those were mainly discipline centered and, as such, failed to provide an adequate overarching framework. This paper explores the question of the formalization and measurement of resilience, with the objective to develop a generic metric that applies across the disciplines and to the different interpretations of resilience. Building on the definitions found in the literature, a continuum of five categories of resilience responses is identified: (i) resistance, (ii) coping strategies, (iii) adaptation, (iv) adaptive preference, and (v) transformation. Those categories are then reframed into a generic metric, using viability analysis—a mathematical formalism which builds on dynamic systems and control theory. Theoretical and empirical analyses are then conducted, looking in particular at how inertia and costs associated with the types of responses influence the level of resilience. To illustrate this new metric, we draw on two models widely discussed in the resilience literature: the exploitation of renewable resources and the case of lake eutrophication. Both theoretical and numerical analyses demonstrate the relevance of the typology as a generic framework for resilience but also highlight transformation as a particular case of resilience response.

Resumo Este trabalho tem como objetivo apresentar as contribuições da perspectiva construcionista social para se pensar o campo do Aconselhamento Psicológico. Os principais pressupostos construcionistas sociais na área da psicologia social e da terapia familiar são colocados em diálogo com as definições contemporâneas de Aconselhamento Psicológico a partir da crise pós-moderna vivida nessa disciplina. Considerando-se a inexistência de estudos nacionais no tema, as teorias construcionistas sociais utilizadas no campo do aconselhamento em outros países são brevemente apresentadas e as produções internacionais da área cujos autores assumem o uso de aconselhamento em uma perspectiva construcionista social são discutidas. Esses aspectos servem de base para o tecer de algumas considerações críticas sobre o uso dessa perspectiva no campo do Aconselhamento e para proposição do Aconselhamento Psicológico como uma prática de produção de sentidos sobre um plano de ação de reconexão de pessoas, redes e instituições, com a inclusão de múltiplos protagonistas e com o profissional como facilitador desse processo conectivo, como parceiro na redescrição do sofrimento individual em termos de agenda de transformação social. Abstract This paper aims to present the contributions of the social constructionist perspective to the understanding of Counselling Psychology. The main social constructivist assumptions in the field of social psychology and family therapy are put into dialogue with the contemporary definitions of Counselling Psychology, in view of the postmodern crisis experienced by this discipline. Considering the lack of Brazil-wide studies on the subject, we briefly present some social constructionist theories used in the field of counselling in other countries. Additionally, we discuss international studies whose authors address the use of counselling from a social constructionist perspective. These aspects provide the basis for critical considerations on the use of this perspective in the field of Counselling. They also enable us to propose Counselling Psychology as a way to produce meaning in an action plan for reconnecting people, networks and institutions, with the inclusion of multiple protagonists and professionals acting as facilitators of this connective process and as partners in the redescription of individual suffering in a social transformation agenda. Resumen Este trabajo tiene como objetivo presentar las contribuciones de la perspectiva construccionista social para pensar el campo del Asesoramiento Psicológico. Los principales supuestos del construccionismo social en el área de la psicología social y de la terapia familiar se ponen en diálogo con las definiciones contemporáneas de Asesoramiento Psicológico a partir de la crisis posmoderna vivida en esa disciplina. Al considerar la inexistencia de estudios nacionales en el tema, las teorías construccionistas sociales utilizadas en el campo del asesoramiento en otros países son brevemente presentadas y las producciones internacionales del área cuyos autores asumen el uso de asesoramiento en una perspectiva construccionista social son discutidas. Estos aspectos sirven de base para el tejer de algunas consideraciones críticas sobre el uso de esa perspectiva en el campo del asesoramiento y para la proposición del asesoramiento psicológico como una práctica de producción de sentidos sobre un plan de acción de reconexión de personas, redes e instituciones, inclusión de múltiples protagonistas y con el profesional como facilitador de ese proceso conectivo, como aliado en la re descripción del sufrimiento individual en términos de agenda de transformación social.

While extensive research covers the disclosure of performance in sustainability reports, there is limited understanding of the process of how such reports are developed and whose priorities they reflect. We investigate the sustainability reporting, focusing on stakeholder-related practices disclosed by the 50 largest hotel groups worldwide, by testing the AA1000 Stakeholder Engagement Standard. We use the three interrelated dimensions (inclusiveness, materiality and responsiveness) to assess the disclosure of how organisations (1) identify and engage with stakeholders, (2) determine the importance of sustainability issues, and (3) respond to stakeholder concerns. We find the low transparency and imprecision of decision-making criteria and processes suggest sustainability reporting is more of a legitimisation exercise than one of accountability. We find the stakeholder identification approach does not inform the organisation's transparency, whereas the dialogue mechanisms used to empower stakeholders, as their participatory role in decision-making and the reporting process, shape the disclosure of materiality and responsiveness. We demonstrate how that the ability to determine stakeholder engagement, materiality analysis and responsiveness of the sustainability reporting process can improve the role of sustainability reports as a mechanism for accountability, and we argue the importance of the alignment between the degree of disclosure on inclusiveness, materiality and responsiveness. © 2017, © 2017 Informa UK Limited, trading as Taylor and Francis Group.

With increasing frequency, people are using social media sites to obtain timely information about the world's grand challenges and this phenomenon is amplified during crises. However, little research has been conducted to determine how people participate and how their involvement can be promoted on social media sites, although the critical role played by those sites has been well documented. Based on the theory of planned behavior (TPB), this study develops and tests a theoretical model to establish the effect of several factors with survey data collected during the COVID-19 pandemic, in Saudi Arabia. The relationship was verified on a sample of 213 respondents active on Twitter, using Partial Least Square (PLS). The study found that attitude, perceived behavioural control and subjective norm affect Twitter users' active participation significantly within the context of a time of crisis. It also found a positive effect of utilitarian and hedonic values and trust. These results will provide a more comprehensive evaluation of Twitter users in grand challenges (and more specifically during a crisis) and furnish academics and managers with instructive guidance. © 2021 Elsevier Ltd

The mechanism of the rearrangement of oxiranyl N-methyliminodiacetyl (MIDA) boronates in dicholoromethane has been extensively investigated with density functional theory. Several reaction pathways were examined. Our results revealed that the most-favorable mechanisms for the BF3-promoted rearrangement of 2-phenyl oxiranyl MIDA boronate (1) and 1-phenyl oxiranyl MIDA boronate (24) comprise two steps: ring opening of the epoxide to a carbocation intermediate followed by migration of a MIDA-boryl group (for the reaction of 1) and hydrogen (for the reaction of 24), to give the same BF3-coordinated α-boryl aldehyde in both cases. The first step of the ring opening of the epoxide is the rate-determining step of these reactions. In the rearrangement step for the reaction of 1, the MIDA-boryl group migrates easily, probably because of its electron-rich sp3-hybridized boron center. For 24, the most-favorable pathway involves a rare boryl-substituted carbocation. The course of these reactions is mainly controlled by electronic effects, although steric effects are also significant. The higher energy barrier calculated for the unsubstituted oxiranyl MIDA boronate (31) explains the lack of reactivity in the studied BF3-promoted rearrangement. Fil: Vallejos, Margarita. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina Fil: Pellegrinet, Silvina Carla. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Rosario. Instituto de Química Rosario. Universidad Nacional de Rosario. Facultad de Ciencias Bioquímicas y Farmacéuticas. Instituto de Química Rosario; Argentina

Donglou Liang,1,* Qiaowan Chen,2,* Yujin Guo,1 Ting Zhang,3 Wentao Guo4 1Pharmacy Department, Jining First People’s Hospital, 2Department of Obstetrics, Affiliated Hospital of Jining Medical University, Jining, Shandong, 3Department of Rheumatology, The First Affiliated Hospital of Wenzhou Medical University, 4School of Pharmacy, Wenzhou Medical University, Wenzhou, Zhejiang, People’s Republic of China *These authors contributed equally to this work Abstract: Inhibitors targeting the amplification of the fibroblast growth factor receptor 1 (FGFR1) have found success in the treatment of FGFR1-positive squamous cell lung and breast cancers. A secondary mutation of gatekeeper residue (V561M) in the binding site has been linked to the acquired resistance. Recently, two well-known small molecule inhibitors of FGFR1, AZD4547 and E3810, reported that the V561M mutation confers significant resistance to E3810, while retaining affinity for AZD4547. FGFR1 is widely investigated as potential therapeutic target, while there are few computational studies made to understand the resistance mechanisms about FGFR1 V561M gatekeeper mutation. In this study, molecular docking, classical molecular dynamics simulations, molecular mechanics/generalized born surface area (MM/GBSA) free energy calculations, and umbrella sampling (US) simulations were carried out to make clear the principle of the binding preference of AZD4547 and E3810 toward FGFR1 V561M gatekeeper mutation. The results provided by MM/GBSA reveal that AZD4547 has similar binding affinity to both FGFR1WT and FGFR1V561M, whereas E3810 has much higher binding affinity to FGFR1WT than to FGFR1V561M. Comparison of individual energy terms indicates that the major variation of E3810 between FGFR1WT and FGFR1V561M are van der Waals interactions. In addition, US simulations prove that the potential of mean force (PMF) profile of AZD4547 toward FGFR1WT and FGFR1V561M has similar PMF depth. However, the PMF profile of E3810 toward FGFR1WT and FGFR1V561M has much higher PMF depth, suggesting that E3810 is more easily dissociated from FGFR1V561M than from FGFR1WT. The results not only show the drug-resistance determinants of FGFR1 gatekeeper mutation but also provide valuable implications and provide vital clues for the development of new inhibitors to combat drug resistance. Keywords: FGFR1, gatekeeper mutation, V561M, theoretical study, resistance mechanisms

In this theoretical study we discuss a novel method for sorting ring polymers according to their topological, knotted state. The proposed approach harnesses the rich dynamical behaviour of polymers confined inside spatially-modulated nanochannels. The longitudinal mobility of the rings is shown to have two key properties that are ideally suited for knot sorting. First, at fixed topology, the mobility has an intriguing oscillatory dependence on chain length. Second, the mobility ranking of different knot types is inverted upon increasing the chain length. We show that this complex interplay of channel geometry, chain length and topology can be rationalised within a simple theoretical framework based on Fick-Jacobs's diffusive theory. The results and the interpretative scheme ought to be useful for designing microfluidic devices with optimal topological sorting capabilities.

A new asymmetrical tripodal amine, [H3L2]Br3 containing morpholine moiety was prepared from reacting of one equivalent of N-(3-aminopropyl)morpholine and two equivalents of tosylaziridine, followed by detosylation with HBr/CH3COOH. The products were characterized by various spectroscopic methods such as FAB-MS, elemental analysis, 1H and 13C NMR spectroscopy. The crystal structure of the hydrobromide salt of the latter amine, [H3L2]Br3, was also determined. For triprotonated form of the ligand L2 we can consider several microspecies and/or conformers. A theoretical study at B3LYP/6-31G∗∗ level of theory showed that the characterized microspecies is the most stable microspecies for the triprotonated form of the ligand. It was shown that the experimental NMR data for [H3L2]Br3 in solution have good correlation with the corresponding calculated data for the most stable microspecies of [H3L2]3+ in the gas phase.

The paper is devoted to the problem of pedagogical management of the quality of training for physical education specialists in higher education: the authors have determined theoretical and methodological foundations of the problem, a conceptual model and pedagogical conditions for its implementation have been presented. The authors of the paper have proved that professional expectations are a construct that anticipates actions aimed at building professional competence, but at the same time it is a product of the processes of mastering the education content. The expectation approach suggests considering the pedagogical management of the quality of training for specialists in physical education at a pedagogical university as a process of changing and shaping professional expectations of the subject of the educational process. In our study, the expectation approach is based on the conceptual ideas of the axiological, competence, and integrative constituent elements. The identified axiological, competence, and integrative constituent elements of the expectation approach determine the multilevel and hierarchical nature of the theoretical and methodological fundamentals of pedagogical management of the quality of training for physical education specialists including the general scientific, concrete scientific, methodological and technological levels of the methodology. © 2019 University of Alicante.

Due to the exponential increase of autism spectrum disorders’ prevalence in Western countries, it is necessary to improve early detection and intervention to enhance developmental milestones. This systematic review identified the most effective screening instrument, which can be used at an early age and which identifies the maximum number of autism cases. We identified several instruments with adequate predictive properties—the Autism Parent Screen for Infants (APSI), Battelle Development Inventory, second edition (BDI-2); Brief Infant-Toddler Social and Emotional Assessment (BITSEA); First Year Inventory (FYI); Infant-Toddler Checklist/Communication and Symbolic Behavior Scales Developmental Profile (ITC/CSBS-DP); Program of Research and Studies on AUTISM (PREAUT-Grid); Checklist for Early Signs of Developmental Disorders (CESDD); Social Attention and Communication Study (SACS); and the Screening Tool for Autism in Toddlers and Young Children (STAT)—that can be applied from 12 months of age in Western countries. The ITC/CSBS-DP has been proposed for universal screening from 12 months of age onwards, complemented by the Modified Checklist for Autism in Toddlers, Revised/Revised with Follow-Up (M-CHAT-R/F), which can be used from 15 months of age onwards. This strategy could improve early detection in at-risk children within the current health system, thus allowing for early intervention.

The results of combined experimental and theoretical study of substitutional and clustering effects in Bi-doped TiO2 hosts (bulk and thin-film morphologies) are presented. Bi-doping of the bulk and thin-film titanium dioxide was made with help of pulsed ion-implantation (E(Bi+) = 30 keV, D = 1 * 1017 cm-2) without posterior tempering. The X-ray photoelectron spectroscopy (XPS) qualification (core-levels and valence bands) and Density-Functional Theory (DFT) calculations were employed in order to study the electronic structure of Bi-ion implanted TiO2 samples. According to XPS data obtained and DFT calculations, the Bi -> Ti cation substitution occurs in Bi-implanted bulk TiO2, whereas in the thin-film morphology of TiO2:Bi the Bi-atoms have metal-like clusters segregation tendency. Based on the combined XPS and DFT considerations the possible reasons and mechanism for the observed effects are discussed. It is believed that established peculiarities of bismuth embedding into employed TiO2 hosts are mostly the sequence of pleomorphic origin for the formed "bismuth-oxygen" chemical bonding., 19 pages, 6 figures, accepted in Appl. Surf. Sci

Embargo de 24 meses, The paper deals with theoretical study of deformation of a ferrogel filled by magnetizable particles united in the chain-like aggregates. The sample is placed in a magnetic field parallel to the chains. Uniaxial elongation of the sample along the field is studied. Analysis shows that interaction of the particles in the chains and rupture of the chains by the elastic forces lead to non linear dependence of the macroscopical stress on the elongation strain. The theoretical results are in principle agreement with known experimental study of the ferrogels deformation., Russian Scientific Foundation. project 14-19-00989. MINECO, Spain; co-funded by ERDF, European Union. Project FIS2013-41821-R

Understanding how shopping experiences impact shoppers' well-being becomes one of the crucial issues for retailers. However, empirical research on that issue remains scarce. The current study endeavors to take an initial step towards identifying key antecedents as well as moderating conditions that explain how shopping experiences impact shoppers' well-being. Particularly, this study is the first to investigate the link between the concepts of shopping values and shopping well-being. More specifically, it investigates whether shopping well-being is more derived from hedonic or utilitarian values of shopping. The study also offers hypotheses regarding the potential moderating effects of shopper's gender and self-congruity in this newly established link. Investigating this link and some of its potential moderators is likely to contribute to the emerging research stream of shopping well-being. Further, the study investigates the effects of shopping well-being on key retailing outcomes, namely positive mall attitudes and word-of-mouth. Structural equation modeling is applied to data collected from shoppers in an urban North American shopping mall. The results show that hedonic value, but not utilitarian value, positively influences shopping well-being. Shopping well-being, in turn, positively influences both mall attitudes and positive word-of-mouth. Particularly, shopping well-being is a full mediator between hedonic value and mall attitudes as well as word-of-mouth. The results suggest a "shopping well-being biasing effect" in the link between utilitarian value and mall attitudes as well as word-of-mouth. Neither shopper's gender nor shopper's self-congruity are moderators. The study also discusses the theoretical and managerial implications of the findings as well as its limitations and directions for future research. 2016 Elsevier Ltd. Scopus

How to approach Global International Relations (IR)? This is a question asked by students of IR who recognize the limits of our field while expressing their concern that those who strive for a Global IR have been less-thanclear about the “how to?” question. In this article, I point to Edward W. Said’s approach to “contrapuntal reading” as one way of approaching Global IR that embraces diversity and reflects multiple and overlapping experiences and perspectives of humankind. More specifically, I suggest that contrapuntal reading offers students of IR a method of studying world politics that focuses on our “intertwined and overlapping histories,” past and present; an ethos for approaching IR through raising the “contrapuntal awareness” of its students and offering an anchor for those who translate the findings of different perspectives; and a metaphor for thinking about Global IR as regional and global, one and many. © The Author 2016. Published by Oxford University Press on behalf of the International Studies Association. All rights reserved.

The electronic absorption, excitation and fluorescence properties of two 3-amino-substituted-thieno[2,3-b]pyridine/quinolin-2-yl)(phenyl)methanones; (referred to as compounds 1–2: where 3-amino-4,5,6-trimethyl-thieno[2,3-b]pyridin-2-yl)(phenyl)methanone (1); and 3-amino-5,6,7,8-tetrahydro-thieno[2,3-b]quinolin-2-yl)(phenyl)methanone (2)) have been investigated in solvents of various polarity and hydrogen-bonding abilities. Results based on the electronic absorption, excitation and emission study of these compounds; indicated that singlets (S1 and S2) excited-states are populated in non-polar and polar protic/aprotic solvents giving dual fluorescence with weak charge transfer separation. The experimental results were interpreted with the aid of quantum chemistry calculations carried out with the DFT and TD-DFT/B3lyp/6–31 + G(d,p) methods. Based on these calculations, compounds 1–2 exist in two rotamers: anti and syn, separated by ca. 5–6 kcal mol−1 energy barriers in favor of the anti-conformer. The anti-structure, was shown to be stabilized through existence of intramolecular NH…O hydrogen bond (H-b), which plays a dominant role in affecting the energy of the HOMO-1 molecular orbital. Further, methyl/alkyl substitution in the pyridyl-thiophene ring was shown to involve in σ-π hyper-conjugation and destabilization of the HOMO-1 MO’s Scopus

We present results of an experimental and theoretical study of the magnetic properties of soft magnetic gels consisting of micron-sized magnetizable particles embedded in a polymer matrix. Experiments demonstrate hysteretic dependences of composite magnetization on an applied magnetic field and non-monotonic, with maximum, dependence of the sample susceptibilities on the field. We propose a theoretical approach which describes the main physical features of these experimental results. © The Royal Society of Chemistry 2016.

The aim of this study is to evaluate the impact of a bio-sourced polymer as a corrosion inhibitor against iron corrosion in a 1 M HCl solution. Galactomannan was obtained from the carob plant (Ceratonia Siliqua L) and its structure was verified by infrared spectroscopy (FTIR) and elemental analysis. The inhibitor concentration effects and immersion time on the resistance of the iron surface against corrosion are evaluated using impedance and polarization electrochemical measurements, UV-visible analysis and theoretical study. The results show that the galactomannan is a mixed type inhibitor act by physisorption and chemisorption on the metal surface. In addition, the efficiency of these compounds increases with increasing the concentration of the inhibitor and reaches a value of 87.72% at a concentration of 1 g/l. The electrode surface was characterized by SEM surface analysis method coupled with EDS., Electrochemistry, Food science, Corrosion inhibition; HCl Media; Galactomannan; Carob; Electrochemical measurements; Theoretical study

The adsorption of gas molecules (CO2, CH4, H2O, H2S and N2) on calcite (104) has been studied by means of Density Functional Theory for molecular characterization of Enhanced Gas Recovery (EGR) CO2 injection. Results show that the geometry of both the surface and gas were not affected by the adsorption, highlighting the physisorption nature of the process. On average, water adsorbs the strongest followed by hydrogen sulfide, because of hydrogen bonding, and carbon dioxide comes next. Finally, nitrogen adsorption is stronger in average when compared to methane, with a certain degree of complexity. In general, all the configurations’ energies can be found in a range of less than 0.4 eV for each adsorbate. Nevertheless, the larger affinity of CO2 confirms the suitability of CO2 injection for methane release in EGR operations. The stronger water adsorption compared to carbon dioxide (−0.91 eV versus −0.38 eV) gives a quantitative estimate of the impact of water as impurity. Further investigations need to address the issue of water impurity, since this aspect could dramatically hinder the application of the whole technique. Coverage studies of methane and carbon dioxide further highlight the affinity of the latter to the carbonate surface. The authors would like to acknowledge the support of Qatar National Research Fund (a member of Qatar Foundation) through Grant # NPRP10-0125-170235. The findings achieved herein are solely the responsibility of the authors. In addition, we would like to thank Texas A&M University in Qatar for the use of their computational resources. Scopus

Prestressed concrete cylinder pipes (PCCPs) can suffer from prestress loss caused by wire-breakage, leading to a reduction in load-carrying capacity or a rupture accident. Reinforcement of PCCPs with external prestressed steel strands is an effective way to enhance a deteriorating pipe&rsquo, s ability to withstand the design load. One of the principal advantages of this reinforcement is that there is no need to drain the pipeline. A theoretical derivation is performed, and this tentative design method could be used to determine the area of prestressed steel strands and the corresponding center spacing in terms of prestress loss. The prestress losses of strands are refined and the normal stress between the strands and the pipe wall are assumed to be distributed as a trigonometric function instead of uniformly. This derivation configures the prestress of steel strands to meet the requirements of ultimate limit states, serviceability limit states, and quasi-permanent limit states, considering the tensile strength of the concrete core and the mortar coating, respectively. This theory was applied to the reinforcement design of a PCCP with broken wires (with a diameter of 2000 mm), and a prototype test is carried out to verify the effect of the reinforcement. The load-carrying capacity of the deteriorating PCCPs after reinforcement reached that of the original design level. The research presented in this paper could provide technical recommendations for the application of the reinforcement of PCCPs with external prestressed steel strands.

The current investigation is devoted to the theoretical study of orbital structure influence upon magnetic subsystem in half-doped charge-ordered manganites. The main interaction of magnetic subsystem is superexchange interaction. It forms spin-wave dispersion dependencies. Because of charge and orbital ordering, there are a lot of superexchange parameters in these compounds. That makes the dispersion rather complicated. This work clarifies some features of dispersion in terms of orbitally-dependent superexchange interactions.

Potential applications of bulk GaN and AlN crystals have made possible single and multilayer allotropes of these III-V compounds to be a focus of interest recently. As of 2005, the theoretical studies have predicted that GaN and AlN can form two-dimensional (2D) stable, single-layer (SL) structures being wide band gap semiconductors and showing electronic and optical properties different from those of their bulk parents. Research on these 2D structures have gained importance with recent experimental studies achieving the growth of ultrathin 2D GaN and AlN on substrates. It is expected that these two materials will open an active field of research like graphene, silicene, and transition metal dichalcogenides. This topical review aims at the evaluation of previous experimental and theoretical works until 2018 in order to provide input for further research attempts in this field. To this end, starting from three-dimensional (3D) GaN and AlN crystals, we review 2D SL and multilayer (ML) structures, which were predicted to be stable in free-standing states. These are planar hexagonal (or honeycomb), tetragonal, and square-octagon structures. First, we discuss earlier results on dynamical and thermal stability of these SL structures, as well as the predicted mechanical properties. Next, their electronic and optical properties with and without the effect of strain are reviewed and compared with those of the 3D parent crystals. The formation of multilayers, hence prediction of new periodic layered structures and also tuning their physical properties with the number of layers are other critical subjects that have been actively studied and discussed here. In particular, an extensive analysis pertaining to the nature of perpendicular interlayer bonds causing planar GaN and AlN to buckle is presented. In view of the fact that SL GaN and AlN can be fabricated only on a substrate, the question of how the properties of free-standing, SL structures are affected if they are grown on a substrate is addressed. We also examine recent works treating the composite structures of GaN and AlN joined commensurately along their zigzag and armchair edges and forming heterostructures, delta-doping, single, and multiple quantum wells, as well as core/shell structures. Finally, outlooks and possible new research directions are briefly discussed. Published by AIP Publishing.

Gold is inert and forms very few compounds. One of the most interesting of those is calaverite AuTe2, which has incommensurate structure and which becomes superconducting when doped or under pressure. There exist a "sibling" of AuTe2 the mineral sylvanite AuAgTe4, which properties are almost unknown. In sylvanite Au and Ag ions are ordered in stripes, and Te6 octahedra around metals are distorted in such a way that Ag becomes linearly coordinated, what is typical for Ag^{1+}, whereas Au is square coordinated - it is typical for d^8 configurations, i.e. one can assign to Au the valence 3+. Our theoretical study shows that at pressure P_C ~ 5 GPa there should occur in it a structural transition such that above this critical pressure Te6 octahedra around Au and Ag become regular and practically identical. Simultaneously Te-Te dimers, existing at P = 0 GPa, disappear, and material from a bad metal becomes a usual metal with predominantly Te 5p states at the Fermi energy. We expect that, similar to AuTe2, AuAgTe4 should become superconducting above P_C., Comment: 8 pages, 4 figures