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Comparing aggregate statistics and surveying selected empirical studies, this paper shows that the characteristics and results of labour markets in eastern and western Germany have become quite similar in some respects but still differ markedly in others even 25 years after unification. Whereas no substantial differences can be detected in firms' labour demand decisions and in employees' representation via works councils or trade unions, both parts of the country are somewhat apart concerning labour supply behaviour, labour productivity, wages, and bargaining coverage, and they still exhibit substantially different rates of unemployment. These differences may reflect observable and unobservable characteristics of economic actors as well as differences in behaviour, norms, and individuals' attitudes. [ABSTRACT FROM AUTHOR]

This article shows how the impulses of the transformation process in eastern Germany have spread through the economy and the labour market. The form of transformation has long-term effects on the form of control over the economy; it is managed largely from western firms. This fact has manifold consequences for the innovation behaviour of plants, among others, which in turn is further related to productivity and thus to the labour market. We argue that this transfers further to persistently lower wages and higher unemployment rates in eastern compared with western Germany. [ABSTRACT FROM AUTHOR]

The authors update previous findings on the total East-West gap in overall life satisfaction and its trend by using data from the German Socio-Economic Panel (SOEP) for the years 1992 to 2013. Additionally, the East-West gap and its trend are separately analyzed for men and women as well as for four birth cohorts. The results indicate that reported life satisfaction is on average significantly lower in East than in West German federal states and that part of the raw East-West gap is due to differences in household income and unemployment status. The conditional East-West gap decreased in the first years after the German reunification and remained quite stable and sizeable since the mid-nineties. The results further indicate that gender differences are small. But the East-West gap is significantly smaller and shows a trend towards convergence for younger birth cohorts. [ABSTRACT FROM AUTHOR]

Our study provides evidence for firms' evaluation of location quality. We use a 2004 survey of 6,000 East German firms that contained questions on the importance and assessment of 15 different location factors ranging from closeness to customers and suppliers, transport infrastructure, and proximity to research institutions and universities, as well as questions about the local financial institutions and region's "image". The results show (1) a great deal of heterogeneity in terms of which firm- or regional-level characteristics are important in the evaluation of a specific location factor, (2) that the model's explanatory power is, overall, low and thus neither location characteristics nor internal factors are fully reflected in the perceptions of location quality, (3) that a firm's business situation and whether a location factor is considered important have explanatory power for perception. One policy-relevant conclusion that we derive from these findings is that location policy should consider firms' perception of a specific location in addition to improving the actual attributes of that location. [ABSTRACT FROM AUTHOR]

This study investigates the impact of public funding on the performance of establishments in Eastern Germany. Using data from the German Institute for Employment Research (IAB) Establishment Panel from 1996 through 2012, the effect of economic promotion in the eastern part of Germany is studied on a number of indicators that provide insight into the topic. For this purpose, conditional difference-in-differences estimators were derived using a propensity score matching approach. Treated establishments in the area of the former German Democratic Republic (GDR) invested more, had a higher value added and requested more labour than untreated firms when the amount of public funding is considered. However, on average, establishments with a history of previous investments also receive more funding than establishments that do not receive promotion. Also, some of the results are not permanent, such as the share of investment. Other effects of economic promotion in Germany include increases in wages, but these effects are rather small when compared to the size of the economic promotion. In addition, outcome for firms' productivity is always insignificant and close to zero. [ABSTRACT FROM AUTHOR]

This paper uses a new tailor-made data set to investigate the differences in extensive and intensive margins of exports in manufacturing firms from East Germany and West Germany. It documents that these margins do still differ in 2010, 20 years after the re-unification of Germany. West German firms outperform East German firms at all four margins of exports – they have a larger propensity to export, export a larger share of total sales, export more goods and export to a larger number of countries. All these differences are large from an economic point of view. A decomposition analysis shows that in 2010 between 59 percent and 78 percent of the difference in margins can be explained by differences in firm characteristics. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

ReS2 is a member of the transition metal dichalcogenide family, which has attracted widespread attention in the field of optoelectronics due to its van der Waals interactions between layers, suitable band gap, high optical absorption coefficient and long carrier migration distance. The excellent characteristics of photoelectric materials and devices are determined by their electronic structure, while the defect energy levels of semiconductors have an important role in regulating the electronic structure. However, research on the defects of bulk ReS2 is still lacking. This paper conducts a study on the formation energy and stability of rhenium vacancy, sulfur va- cancy, tungsten-doped (or tungsten replacing) rhenium, tungsten-doped sulfur, technetium - doped rhenium and technetium-doped sulfur in bulk ReS2 based on first-principles calculations using density functional theory. The results indicate that tungsten doped sulfur and technetium doped sulfur form deep acceptor energy level defects, while rhenium vacancy forms shallow acceptor energy level defect. Under conditions of Re rich and S rich, the defect formation energy of tungsten-doped rhenium is low and can effectively reduce the total energy of the system, improving the stability of the system. Although tungsten - doped sulfur defects can reduce the total energy of the system and improve the stability of ReS2, the large defect formation energy indicates that tungsten doped sulfur defects are difficult to form. These research results help to understand the influence of defect energy levels on the shallow and deep energy levels and stability of semiconductors, and also provide theoretical basis for designing efficient photoelectronic devices based on ReS2 in future experiments. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Biochar possesses abundant surface functional groups, which can form stable chemical bonds with nitric oxide (NO) molecules through chemical adsorption, making it inexpensive, readily available, and environmentally adaptable with broad application prospects. However, current research on the adsorption characteristics of NO on biochar surfaces mostly remains at the macroscopic mechanism, lacking in-depth analysis of the underlying microscopic mechanism. In this study, based on density functional theory, this paper investigated the adsorption and transformation pathways of nitric oxide (NO) on biochar surfaces, revealing the adsorption property of biochar towards NO. The results show that the energy of the N-down adsorption configuration is generally lower than that of the O-down adsorption configuration, making it a more probable adsorption structure, with oxygen-containing functional groups playing a crucial role in the NO adsorption and the formation of ammonia (NH3). Furthermore, further analysis of the N-down configuration reveals that NO will preferentially replace hydroxyl groups after binding to active sites, ultimately converting to NH3 on the surface of biochar. Additionally, reaction rates were calculated using the canonical variational transition state theory (CVT), indicating that the pathway favored by NO will be limited by reaction rates in different regions. This study employs quantum chemical methods to comprehensively elucidate the microscopic mechanisms of NO adsorption on biochar surfaces, providing theoretical support for optimizing the application of biochar in NO control. [ABSTRACT FROM AUTHOR]

Nanoparticles with unique structures are widely used in polymer materials. In this paper, the co-assembled phase behavior of three-armed star-shaped AB diblock copolymers and homopolymers blending systems was systematically investigated by using a dissipative particle dynamics model. The morphology of AB/A blends co-assembly was effectively controlled by adjusting the concentration ratio of the star-shaped copolymer in aggregate and the length ratio of the AB block. Some interesting structures were predicted, such as the core-shell-patch structure with a thicker shell layer, the disc-like structure with a depressed centre of the shell layer, and the multicompartmental structure with an irregular ellipsoidal shape. It is also found that for star-shaped chains with long A-block, increasing the concentration of A homopolymer in the aggregates can eliminate the nuclei formed by B-block within the aggregates. For star-shaped chains with short A-block, a small amount of A homopolymers can induce the aggregates to co-assemble into multi-compartmental nanoparticles with long striped nuclei. [ABSTRACT FROM AUTHOR]

In this paper, density functional theory was used to study different loading sites of the bimetal Rh@Ru on g-C3N4, and the stable binding configuration was determined. Furthermore, the reaction mechanism of the NH3BH3hydrogen evolution catalyzed by the catalyst was studied. By comparing the activation energies required for the three paths of the NH3BH3 hydrogen evolution reaction, it is found that the activation energy of the rate-limiting step of path III is lower, while the activation energies required for paths I and II are higher, and the reaction path III is easier to carry out, so path III is the optimal hydrogenation path. Three mechanisms of hydrogen evolution of NH3BH3 catalyzed by double noble metal Rh@Ru-supported g-C3N4 are revealed from a microscopic perspective, hoping to provide theoretical information for the optimization and design of the NH3BH3 hydrogen evolution catalyst. [ABSTRACT FROM AUTHOR]

SiGeSn alloy material is a semiconductor material with great application potential in the field of optoelectronics because of its high carrier mobility, long carrier lifetime, and high thermodynamic stability of its structure. In this paper, the electronic structure and optical properties of intrinsic semiconductor Si96 and five groups of doping models Si92Ge2Sn2、Si88Ge4Sn4、Si84Ge6Sn6、Si80Ge8Sn8、Si76Ge10Sn10 are constructed and calculated by using the generalized gradient approximation GGA+U method based on density functional theory. Through the analysis of the calculation results, it can be seen that the addition of Ge and Sn reduces the band gap width of Si materials, and the transformation from indirect band gap to direct band gap occurs. In addition, the SiGeSn alloy with the highest concentration of Ge and Sn has relatively high formation energy, and its stability is worse than that of the material with low Ge and Sn content. With the increase of Ge and Sn doping concentrations, the electronic density of states（DES） shows more and more obvious hybridization, and the peak value of the density of states is mainly provided by the s orbital of Si atoms. The increase of Ge and Sn concentrations also increases the absorption coefficient of SiGeSn alloy in the visible and near-infrared regions, the reflectivity increases in the visible and above wavelength ranges, and the refractive index decreases, which makes the extinction coefficient curve move to the infrared region and the optical properties change, indicating that suitable optical properties can be obtained by adjusting the Ge and Sn concentrations, which provides a research direction for SiGeSn semiconductors in the application of optoelectronic materials and devices in the infrared region. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Copyright of Journal of Atomic & Molecular Physics (1000-0364) is the property of Journal of Atomic & Molecular Physics Editorial Office and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

In this paper, the electronic structure and optical properties of vacancy defect wurtzite BN are studied based on the first principle calculation. Hence we spoke on the calculated energy band structure and density of states, it turns out that the impurity level appears near the Fermi level due to the lack of B and N in the defect system. Compared with the intrinsic system, with the increase of vacancy concentration, the impurity energy levels become more and the transition energy decreases. The density of states of wurtzite BN with N vacancy defect generally moves to the low energy region, and the energy level is significantly higher than that of wurtzite BN with B vacancy defect. From the analysis of complex dielectric function and optical absorption spectrum, it is found that the absorption of wurtzite BN in the visible region gradually increases with the increase of vacancy concentration. In particular, B22N24 has better absorption effect in the visible region. [ABSTRACT FROM AUTHOR]

Helium exists widely in the implosion process of nuclear fusion and cosmic stars in the warm dense state. Its thermodynamic properties and radiative transport parameters play an important role in the design of fusion experiments and the study of star structure evolution. In this paper, the quantum Langevin molecular dynamics method, which fully considers the physical effects of electron and ion collisions in warm dense matter, is used to simulate the response characteristics of helium ions and electrons in a wide ρ-T region. The state of equation database and electronic thermal conductivity database of warm dense helium in the temperature range of 10-60 kK and density range of 1-24 g/cm³ are constructed, and the radiative opacity of warm and dense helium at this temperature density is calculated. The results of this paper can provide necessary input parameters for fusion physics research and modeling of many basic astrophysical problems. [ABSTRACT FROM AUTHOR]

In this paper, the complexation characteristics of CdTe QDs using butyrylcholine and thiocholine as capping agents were studied with density functional theory (DFT). The stable complexation configurations were first optimized, based on which the relevant adsorption energies, charge densities, UV-Vis absorption spectra and frontier molecular orbital were calculated. It is found that the adsorption energy of butyrylcholine on CdTe QDs is very small, and the electron interaction between butyrylcholine and CdTe QDs is quite weak, which therefore can be attributed to physical adsorption. In the meantime, the absorption intensity of ultraviolet and visible light is weak as well. In contrast, the electron interaction between thiocholine and CdTe QDs is strong, which is chemical adsorption, and the absorption intensity of ultraviolet and visible light is strong. The research results provide theoretical support for the detection of butyrylcholinesterase using CdTe QDs in the experiment. [ABSTRACT FROM AUTHOR]

In this paper, the electronicstructures and magnetic properties of SnO2 doped with non-metallic elements (N) and transition metal elements (Mo, Ru, Rh, Pd) are calculated and analyzed based on the first principles approach. The results show that: the formation energy is closely related to the transition metal atomic radius, with the increase of the transition metal atomic radius, the formation energy is decreasing, where the N-Mo doping system has the lowest formation energy, so the system is the easiest to doping formation. Energy band structure analysis shows that due to the number and distribution of spin up/spin down impurity energy levels of the doping system are asymmetric, the doping systems are magnetic generation. Further exploration of the density of states shows that the magnetic properties of the doped system are due to the p-d orbital hybridisation between the transition metal atoms and the N atoms, the vacancies in the outermost electron orbitals and the single electron coupling. The results show that the SnO2 system is magnetic due to the introduction of doping atoms, and the doped system exhibits subferromagnetic properties, with the best magnetic moment of 1.88 μB for the N-Rh doped system, which is expected to be a good dilute magnetic semiconductor material. [ABSTRACT FROM AUTHOR]

g3 (green gas for gird) environmental protection gas (C4F7N/CO2 mixture), as the most potential new environmentally friendly insulating substitute gas for SF6, has received extensive attention in recent years. Defects such as partial discharge and overheating are detected by analyzing the decomposed components in the g3 gas-insulated combined switchgear, which plays an important role in the evaluation and diagnosis of the operation status of power equipment. In this paper, the modification of Si atoms is proposed to improve the gas sensing and adsorption properties of MoS2. Based on the calculation method of density functional theory (DFT), the intrinsic properties of MoS2 are explored through parameters such as adsorption energy, charge transfer, density of states and local density of states. The adsorption gas-sensing mechanisms of MoS2 and Si-MoS2 to the typical decomposition components of g3 gas—COF2, CF4, CF3CN. The analysis shows that Si atoms have a stable doping structure on the surface of MoS2. Compared with the intrinsic MoS2, the conductivity of MoS2 modified by Si atoms has been effectively enhanced; Si-MoS2 exhibits strong chemical adsorption to COF2 and CF4 gases, it is weak physical adsorption to CF3CN, the adsorption strength is CF4＞COF2＞CF3CN, and in the adsorption process Si-MoS2 always acts as an electron donor, transferring electrons to gas molecules; Si-modified MoS2 has selective adsorption to g3 gas decomposition components. It provides a theoretical basis for the development of MoS2 high-performance gas sensors for detecting CF4 and COF2 gases. The research results are also of great significance in reducing greenhouse gas emissions and improving the operational stability of GIS (Gas Insulated Switchgear). [ABSTRACT FROM AUTHOR]

Based on the fact that block copolymers can self-assemble to form many ordered structures under soft confinement conditions, they are widely used in catalysis, electronic devices, optical sensing and other fields. At present, only the self-assembly morphology of linear triblock copolymers under soft confinement has been analyzed. There is no unified conclusion on the self-assembly behavior of copolymers under soft confinement. Based on this background, this paper focuses on studying the morphology of triblock copolymer particles under soft confinement. A phase diagram is constructed by tuning the volume fractions of the three blocks (fA, fB, and fC). Our simulations predicted various unique self-assembled nanostructures, including lamella + sphere, cylinder, perforated layer, lamella + cylinder, core-shell patch. By changing the selectivity between the block and the solvent, the morphology transition of the copolymer with the chain length ratio of 1:x:1 was predicted. The morphology transition mechanism was verified by calculating the ratio of ＜DEE²＞ to the average length (L), the average bond length of B block chains, and their contact number. [ABSTRACT FROM AUTHOR]

In this paper, we have investigated the controlling of the dipole-dipole (D-D) interaction and detuning amount on the quantum memory assisted (QMA) entropy uncertainty of the two-atom system in Markovian and non-Markovian processes. It is found that the memory effect of the reservoir environment causes the dynamical behaviour of the QMA entropy uncertainty of the two-atom system to show a phenomenon of oscillation, the rising trend of the QMA entropy uncertainty is slowed down, and it can suppress the decoherence effect of the system caused by quantum noise in the non-Markovian process. In addition, the D-D interaction has significant control ability to reduce the QMA entropy uncertainty and it has stronger control ability than the detuning amount. [ABSTRACT FROM AUTHOR]

This paper is based on the X-ray photoelectron spectroscopy (XPS and X-ray absorption spectroscopy (XAS with the synchrotron radiation technology. It aims to test the electronic structures of dilute magnetic semiconductor GaMnN films with different Mn doping concentrations prepared by metal organic chemical vapor deposition technology (MOCVD, to explore the influences of Mn doping concentration on the local environment and electronic states of the magnetic atom Mn, and hence to expose the mechanism for the change of material ferromagnetism. The XPS and XAS data analysis show that Mn2+ and Mn3+ coexist in the film samples, the proportion of Mn2+ in sample D is as high as 70%-80%; the N vacancy increases with the increase of Mn doping concentration and it can reduce the hole concentration, as a result, the exchange interaction between Mn 3d and N 2p orbitals is reduced, which weakens the ferromagnetism of the system. In addition, Mn doping concentration also affects the strength of the p-d coupling hybridization ability of GaMnN films. When the Mn doping concentration is 0.018, the system has a strong p-d coupling hybridization ability. [ABSTRACT FROM AUTHOR]

In this paper, V-shaped and W-shaped hole blocking layer (HBL) structures are designed to re- duce the hole leakage into the n-type region of AlGaN -based deep ultraviolet laser diodes (DUV - LDs). DUV - LDs with reference rectangular, V-shaped and W-shaped hole - blocking layer structures are simulated by Crosslight software. Numerical research on the energy band, n-region hole concentration, radiative recombination rate, electro-optical conversion efficiency, output power, carrier concentration in the active region and other characteristics of the three different structures, are conducted respectively. The results show that DUV - LD with a W-shaped hole blocking layer has higher hole effective barrier height, higher radiative recombination rate, lower hole leakage and better slope efficiency, which can effectively reduce the hole leakage in the n-type region of the deep ultraviolet laser diode, and improve its optical and electrical performance. [ABSTRACT FROM AUTHOR]

In this paper, based on Hill kinetics and Michaelis-Menten equation, we built a theoretical model to study the kinetics of H2 AT120 protein phosphorylation promoting the oncogenic transformation. We found that in H2 AubK119-H2 AT120 D-H2 AT120 P signaling pathway, the vaccinia-related kinase 1(VRK1) regulates the kinetic behavior of H2 AT120 protein phosphorylation. Overexpression or underexpression of VRK will cause abnormalities in the phosphorylation process of H2 AT120, which leads to improper gene expression and oncogenic transformation. By investigating the dynamic stability of the H2 AubK119-H2 AT120 D-H2 AT120 P signaling pathway system, we found that the H2 AubK119, H2 AT120 D, and H2 AT120 P present Hopf bifurcation. It confirms the transition characteristics of the system’s evolutionary dynamics over time. This shows that the phosphorylation of H2 AT120 protein promotes the complexity of cancer occurrence and development. Based on the model in this article, we explained the carcinogenic regulation characteristics of VRK, H2 AT12 ubiquitination and [H2 AT120 D] mutation. The results can be used to further understand the carcinogenic mechanism induced by the H2 AubK119-H2 AT120 D-H2 AT120 P signaling circuit. The theoretical results are consistent with the experiment, revealing a carcinogenic mechanism of epigenetic changes caused by phosphorylation of H2 AT120 protein, which can provide a theoretical basis for the design to prevent cancers induced by histone mutations. [ABSTRACT FROM AUTHOR]

Volatile organic compounds (VOCs) seriously endanger the ecological environment and human health, so it is of great significance to detect VOCs gases with typical functional groups. In this paper, the sensing properties of VOCs gas C2H2, C2H4, HCOOH, CH3OH, HCHO and CH3COCH3 molecules with typical functional groups on the surface of anatase TiO2(101) were investigated. The results show that when the surface with oxygen vacancy defects adsorbs polar molecules, the larger the dipole moment is, the more stable the adsorption system is; when the surface with oxygen vacancy defects is adsorbed on non-polar molecules, the lower the saturation degree of C atom bonding, the more stable the adsorption system. The analysis shows that the differential charge density and charge layout reflect the influence of the size of the dipole moment and the degree of C atom bond saturation on the ability of gas molecules to gain or lose electrons. For polar molecules, the ability of the O atom in the functional group of the gas molecule to gain electrons is OCH3COCH3＞OHCHO＞OCH3OH＞OHCOOH. For non-polar molecules, the ability of the C atom in the functional group to gain electrons is CC2H2＞CC2H4.The analysis of the density of states diagram reveals that the peak position and size of the adsorption system at the Fermi energy level are also influenced by the dipole moment and the saturation of C atoms, which is essentially due to the different redox ability of different functional groups with the material surface. Therefore, the degree of adsorption stability on the surface of the material is closely related to the dipole moment of polar molecules or the degree of bond saturation of C atoms of non-polar molecules. It is of great significance to explore the adsorption gas sensing of organic gases by studying the dipole moment of the gas and the degree of C bond saturation. [ABSTRACT FROM AUTHOR]

During the past few decades, social sciences and humanities has been involved in numerous methodological and theoretical debates that is described as the paradigms war between positivists, interpretativists and critics. In the 1970s or theoretical turn period, first constructivist interpretive and critical approaches emerged then hybrid approaches entered into this field. Critical realism is a modern approach that tries to combine paradigms and make a new definition of reality, knowledge, values, and research. This paper intends to overview the three dominant paradigms in social sciences and humanities in order to analyse methodological and theoretical innovations of critical realism.

Due to new advancements in communication technologies and globalization, pathology of communicative interactions between religious organizations is a fundamental requirement of today's society. Lack of adequate attention to this issue will bring about a weak value- norm system, religious alienation and finally promote unusual behavioral patterns in our society. The present paper is concerned with organization of mosque as one of the main headquarters in strengthening the religious behavior and its interactions with other related organizations dealing with existing challenges and problems in this field.

Iridium acetylacetonate is a transition metal organic complex composed of transition metal Ir and acetylcaetonato. It is also an important green phosphorescent material and a component of many iridium luminescent materials. In this paper, firstly, the structures of the Ir(acac)3 and [Ir(acac)3]2 were fully optimized at density function theory (DFT), the Infrared and Raman spectra were discussed. Secondly, excited states property is studied by CIS. The results of calculate shows that the electronic absorption spectrum of Ir(acac)3 and [Ir(acac)3]2 are in UV spectral region, absorption peaks of Ir(acac)3 are 260nm,350nm,414nm, absorption peaks of [Ir(acac)3]2 are 299nm,353nm and 401nm . Compared with their gas condition, the absorption in the CH3CN is blue- shifted. The results show that the spectrum by Kunkely and Arnd Vogler include the complex of characteristic absorption spectrum of Ir(acac)3 and [Ir(acac)3]2 . It proves that Ir(acac)3 is exist at higher concentration. Finally, the proportion of monomeric Ir(acac)3 and oligomers [Ir(acac)3]2 could calculated, discusses the forming reason of oligomers [Ir(acac)3]2 . [ABSTRACT FROM AUTHOR]

In this paper, the molecular geometry of dihydromyricetin was optimized based on density flooding theory (DFT)using B3LYP flooding combined with 6-31G group, based on which the active sites of dihydromyricetin molecules were calculated using water as solvent and the infrared spectra was analyzed. The electrostatic potential results showed that the nucleophilic active site of dihydromyricetin is located near the phenolic hydroxyl atom (H23) ; while the electrophilic active site is located in and near the oxygen atom (O32) . The results of frontline molecular orbital studies indicate that the highest occupied orbitals (HOMO) of dihydromyricetin molecules are located near ketone oxygen (O32)and hydroxyl oxygen (O20), indicating that these sites are susceptible to reaction with electrophilic reagents. And the lowest occupied orbitals (LUMO) are located in the carbon atom (C12, C13, C14) region, indicating that these regions can react with nucleophilic reagents. The results of the simplified Fukui function (f) confirm that the electrophilic activity of the f-value of the oxygen atom reagents. The results of the simplified Fukui function (f) confirm that the electrophilic activity of the f-value of the oxygen atom located in the C-O-C bond is larger than those of the oxygen atom in other sites; while the f+ value of the carbon atom located in C8 is larger, so the nucleophilic activity is stronger in this site. The infrared spectral data of dihydromyricetin obtained by theoretical calculations do not differ much from those obtained experimentally, which indicates that the theoretical calculations may be reliable. Thus, it provides some theoretical reference for the experimental and theoretical studies of the relationship between the structure and properties of dihydromyricetin. [ABSTRACT FROM AUTHOR]

CO, SO2, H2S are typical toxic gases gushing out of coal and surrounding rock or produced during production in mines. In the paper, first principles and density functional theory were used to study the adsorption characteristics of rare earth element Sc-doped ZnO on single gas molecules (CO, SO2, H2S). Through the analysis of the Mulliken, band structure, DOS and DCD of each system, the results show that: Sc-ZnO(001)-Zn position doping system has the best stability, the adsorption energy of Sc-ZnO on individual CO, SO2 and H2S molecules was -0.140 eV, -1.885 eV and -0.093 eV, respectively, of which the adsorption of SO2molecules was chemical adsorption and the rest was physical adsorption. The feasibility of Sc-ZnO as a semiconductor gas sensor to detect three toxic gases was determined, especially for SO2 gas, which provided theoretical guidance for Sc-ZnO as a gas sensing material to detect toxic gas in mines. [ABSTRACT FROM AUTHOR]

Nickel – based superalloy, its high-temperature mechanical properties are directly related to the operational safety and service life of the engine, is one of the key materials for manufacturing advanced acroengine hot – section components. In the paper, the influence of ruthenium (Ru) cluster on the deformation mechanism of Ni/Ni, Al nanowire was studied by using the modified analytical embedded atomic model(MAEAM) and mo- lecular dynamics (MD). The obtained results showed that the clastic modulus and yield strength of alloy nanowires decreased with increasing temperature as the uniaxial tensile strain was used. The deformation of nanowires at the lower temperature was caused by the generation and emission of dislocations, leading to lattice slippage. As the anharmonic effect of lattice thermal vibration was unobvious, the significant blocking effect of Ru cluster on the crystalline glide resulted in a slippage area, the distribution of which was only between the cluster and the Ni/Ni, Al phase interface and was asymmetric. At the higher temperature, the deformation of nanowire resulted from the lattice slippage attributing to dislocation emission. Due to the remarkable anharmonic effect of vibration, Ru cluster could ineffectively impede lattice glide and the slip region was asymmetrically distributed with respect to Ru cluster in the Ni3 Al phase. Finally, the influence of Ru clusters on the deformation of nanowire was further analysed from the perspective of its microstructure and stability. [ABSTRACT FROM AUTHOR]

The regulation of PT symmetry in the PT (Parity-Time) symmetric optical waveguide system is mainly realized by the periodic change of complex refractive index materials. In this paper, we give a configuration of manipulating the PT symmetry for the neutral waveguide with additional periodic modulation in the coupled dual-channel waveguide system. After the system is converted into an equivalent unmodulated system with renormalization parameters by high-frequency approximation, it is found that the PT symmetry of the system can be regulated by introducing an additional single-frequency periodic modulation optical waveguide, and the energy spectrum characteristics of the system with periodic modulation of non-Hermitian three-channel waveguide are discussed, Finally, the dynamic evolution of light in non-Hermitian three-channel optical waveguide is given by analytical and numerical methods. [ABSTRACT FROM AUTHOR]

Co, Ni and As doped pyrite crystals have different physical properties that affect their gold-bearing properties and oxidation behavior. In this paper, CASTEP software based on density functional theory was used to investigate the electronic structures of Co, Ni and As doped gold-bearing pyrites and to analyze their stabilities accordingly. Combining the semiconductor type and energy analysis, the order of stability of gold-bearing pyrites with different crystal defects is Fe32S63AsAu< Fe32S64Au< Fe31S64CoAu< Fe31S64NiAu, i.e. As-substituted gold-bearing pyrite is more susceptible to oxidation during oxidation pretreatment. This study can further explain the oxidation pretreatment pattern of gold-bearing pyrites with crystal defects in micro-dipping gold ores. [ABSTRACT FROM AUTHOR]

In recent years, rare-earth(RE) borate materials have attracted much attention because of their rich structures and excellent optical properties. In this paper, we use a first-principles high-throughput screening tool to obtain five high-performing short-wavelength rare-earth boronate materials and further investigate their electronic structures and optical properties. The results show that the UV cut-off edges and birefringences of these materials are 210 nm, 0.0934@1064 nm (LaB3O6), 246 nm, 0.0880@1064 nm (LaBO3), 347 nm, 0.0815@1064 nm (LuBO3), 272 nm, 0.0914@1064 nm ( ScBO3), 279 nm, 0.0920@1064 nm (Sc3B5O12). In this paper, we analyzed the mechanism of the influence of each atomic and ionic group on the birefringence using the projected density of states, real space atomic real cuts, and Born effective charge, and the results showed that RE-O groups and B-O polyhedra make the main contributions in determining the optical properties. [ABSTRACT FROM AUTHOR]

The LLC resonant converter is a widely used DC/DC converter that offers the benefit of enabling soft switching compared to classical DC/DC converters. However, traditional PI control strategy based on a linear model has drawbacks such as slow dynamic response and poor anti-interference performance. To overcome the shortage, a passivitybased control strategy based on the Euler–Lagrange (EL) model is proposed in this paper to improve the dynamic performance of the half-bridge LLC resonant converter. In addition, the stability of the system based on the proposed strategy is analyzed and verified. Further, the effectiveness and performance of the proposed strategy is verified in the simulation by comparing with the traditional PI controller. Finally, a prototype was built to verify the dynamic performance of the LLC resonant converter based on the proposed control strategy.