Miracle-dz/UniFAR-FTUs huggingface dataset:
UDС: 544.15 ANALYSIS OF DIFFERENT DATASETS FOR IONIZATION POTEN TIAL AND ELECTRON AFFINITY OF QUINONES ON THE BASIS OF DFT CALCULATIO NS

Исследование имеет отношение к решению теоретической проблемы изучения хинонов как представителей природных и синтетических соединений с большим разнообразием применений в химическом катализе, биохимических и технических областях науки. Для этого выбран метод компьютерной химии в качестве развитого инструмента для оценки электронных энергий простых хининов, нафтохинонов и антрахинонов, являющихся родоначальниками более сложных соединений. Проведены вычисления потенциалов ионизации и сродства к электрону 88 простых хинонов на основе использования метода B3LYP теории функционала плотности с различными базисными функциями, и на этой основе проведена оценка различных баз данных для энергий электронов. База данных для сродства к электрону включает опубликованные результаты измерений абсолютных значений сродства к электрону π-комплексов переноса заряда и данные, основанные на измерении относительных величин при изучении равновесия этого процесса. Найдена нелинейная квадратичная корреляция между вычисленными и экспериментальными значениями. Анализ относительных отклонений расчетных значений от экспериментальных данных указывает на высокое качество базы данных, представаленой в исследовании Хилала с сотр. , основанной на измерении относительных равновесных величин переноса электронов. Результаты, найденные в исследовании, применимы для оценки корректности расчетных методов и экспериментальных для энергий электронов в ряду хинонов.
RUSSIA INTEGRATED TRANSIT TRANSPORT SYSTEM (ITTS) BASID ON VACUUM MAGNETIC LEVITATION TRANSPORT (VMLT)

© Yu. A. Terentyev1, V. V. Filimonov2, G. G. Malinetskiy3, V. S. Smolin3, V. V. Koledov4, D. A. Suslov4, D. A. Karpukhin4, A. V. Mashirov4, V. G. Shavrov4, S. V. Fongratowski4, K. L. Kovalev5, R. I. Ilyasov5, V. N. Poltavets5, B. A. Levin6, A. M. Davydov6, Yu. S. Koshkidko4, P. V. Kurenkov6, I. V. Karapetyants6, P. V. Kryukov7, B. V. Drozdov8, V. S. Kraposhin9, M. Yu. Semenov9, N. A. Nizhelskiy9, V. A. Solomin10, V. A. Bogachev10, V. M. Fomin11, D. G. Nalyvaichenko11, T. V. Bogachev12, V. V. Tochilo13 1Independent expert 3Keldysh Institute of Applied Mathematics of Russian Academy of Science (RAS) 4Kotelnikov Institute of Radioengineering and Electronics RAS 5Moscow Aviation Institute (MAI) 6Moscow State University of Railway Engineering (MIIT) 7Expert 8 Institute of Informational and Analytical Technologies 9Bauman Moscow State Technical University (BMSTU) 13 DIP “Quintessence.Tech” (Moscow, Russia) 2Arctic Cosntruction Technologies (LLC ACT) (Murmansk, Russia) 10 Rostov State Transport University (RSTU) 12Rostov State Economic University (RSEU) (Rostov-on-Don, Russia) 11Khristianovich Institute of Theoretical and Applied Mechanics, SB RAS (Novosibirsk, Russia)
Evaluation of the Rheological Parameters of Local Bentonite Mud treated with Nanoparticles and its Impact on Drilling Performance View project

Sidetrack operations which involves accessing a new zone and commingling production gives rise to uncertainties and proxy models have shown to be able to incorporate uncertainties and mimic real-life scenarios to an acceptable degree of accuracy. In this paper, a time-based proxy model which integrates the uncertainties that emerge as a result of several reservoir parameters was developed using NPV as the objective function. A black oil simulator was used to generate the production profile and NPV computed using certain economic parameters. The Box-Behnken response surface design was used to generate a combination of variables with which the experiment was carried out. Non-linearity of the NPV which was caused by the impact of time was corrected using segmented regression and the split design was based on visual observation of the main effect plot. The segmented proxy models obtained were reasonable to an acceptable degree of accuracy in mimicking the simulation model.
Affordability , financial innovation and the start of the housing boom

We present a model that reproduces two salient facts characterizing the international monetary system: i) Faster growing countries are associated with lower net capital inflows and ii) Countries that grow faster accumulate more international reserves and receive more net private inflows. We study a two-sector, tradable and non-tradable, small open economy. There is a growth externality in the tradable sector and agents have imperfect access to international financial markets. By accumulating foreign reserves, the government induces a real exchange rate depreciation and a reallocation of production towards the tradable sector that boosts growth. Financial frictions generate imperfect substitutability between private and public debt flows so that private agents do not perfectly offset the government policy. The possibility of using reserves to provide liquidity during crises amplifies the positive impact of reserve accumulation on growth. We use the model to compare the laissez-faire equilibrium and the optimal reserve policy in an economy that is opening to international capital flows. We find that the optimal reserve management entails a fast rate of reserve accumulation, as well as higher growth and larger current account surpluses compared to the economy with no policy intervention. We also find that the welfare gains of reserve policy are large, in the order of 1 percent of permanent consumption equivalent. JEL Codes: F31, F32, F41, F43
ASPIDYTIDAE: On the discovery of a new beetle family: detailed morphological analysis, description of a second species, and key to fossil and extant adephagan families (Coleoptera)

A new family of adephagan Coleoptera, Aspidytidae, was discovered in China (Shaanxi) in 1995 and in South Africa in 2001. The formal description of the family was based on the South African species. In the present paper we describe the Chinese species, Aspidytes wrasei sp.n. , provide a detailed account of the adult morphology of the family and include a key to fossil and extant adephagan families. Members of the family are characterised by a noterid- or dytiscid-likc habitus in dorsal view, a short and laterally rounded, distinctly retracted head, a flat and broad prostcrnal process with straight transverse apical margin and rounded apicolateral edges, a small tuft of spines on the profemora, an exposed scutellum, a short, almost straight internal transverse ridge on the mctaventrite, an almost completely lacking median discriminal line on the metaventrite, comparatively short metacoxae with distinct metacoxal plates, and slender hind legs without swimming hairs. The strongly shortened pedicellus is an autapomorphy of the genus and family. Assignment to Dytiscoidca is supported by the extensive median fusion of the metacoxae, i.e. the presence of a large midcoxal septum. The globular shape of the basal part of the scapus is similar to what is found in Notcridae, and the presence of a profemoral tuft of hairs is another feature shared with adults of this family, but also with adults of Dytiscidae (in part). The complex mesocoxal cavity is a character state shared with Amphizoidae, Dytiscidae (in part), Trachypachidae (f Eodromeinae), and | Liadytidae.
The Bailin-Bailout Mechanism : Applied on the Euro Area sovereign bond market ∗

The Euro Area (EA) sovereign spreads have experienced substantial changes since the introduction of a single monetary policy. This research attempts to assess the impact of the ECB’s monetary policy on those spreads by incorporating the Bail-in-Bailout mechanism. This mechanism enables the possibility to examine the triangular relation between monetary policy, sovereign spreads and relevant risk factors. Different models are used featuring variables for credit, liquidity and international risk. Lastly, the actual effect of the implementation of the ECBs Public Sector Purchase Programme is also tested. This research finds evidence for the applicability of the Bail-in-Bailout mechanism on the EA sovereign bond market. At the time of the bailin (bailout), spreads divergence (convergence) significantly. The risk factors have an evident impact, but their time-varying nature does not emerge clearly from the results. The purchase programme did not mitigate the spreads directly, except for Ireland and Portugal. The most influential factor has been the trust in the function of the ECB as lender of last resort. JEL classification: E44, E52, G12, G14, G32, H81.
The “ Healthy ” Microbiome

Microorganisms can be found almost anywhere, including in and on the human body. The collection of microorganisms associated with a certain location is called a microbiota, with its collective genetic material referred to as the microbiome. The largest population of microorganisms on the human body resides in the gastrointestinal tract; thus, it is not surprising that the most investigated human microbiome is the human gut microbiome. On average, the gut hosts microbes from more than 60 genera and contains more cells than the human body. The human gut microbiome has been shown to influence many aspects of host health, including more recently the brain. Several modes of interaction between the gut and the brain have been discovered, including via the synthesis of metabolites and neurotransmitters, activation of the vagus nerve, and activation of the immune system. A growing body of work is implicating the microbiome in a variety of psychological processes and neuropsychiatric disorders. These include mood and anxiety disorders, neurodevelopmental disorders such as autism spectrum disorder and schizophrenia, and even neurodegenerative disorders such as Alzheimer’s and Parkinson’s diseases. Moreover, it is probable that most psychotropic medications have an impact on the microbiome. Here, an overview will be provided for the bidirectional role of the microbiome in brain health, age-associated cognitive decline, and neurological and psychiatric disorders. Furthermore, a primer on the common microbiological and bioinformatics techniques used to interrogate the microbiome will be provided. This review is meant to equip the reader with a primer to this exciting research area that is permeating all areas of biological psychiatry research.
University of Dundee Entry and exit patterns of " toxic " firms

We pair an establishment-level dataset from Texas with public information available in the Toxics Release Inventory (TRI) to evaluate the standing of dirty industries in Texas census tracts with a focus on environmental justice concerns. The share of nonwhite residents in a tract is positively correlated with the number of TRI-reporting firms and an inverse-U-shaped relationship characterizes the number of TRI-reporting firms and a tract’s median income. Even after controlling for factor prices and other covariates which might drive firm location decisions, entrants that report to the TRI are more likely to locate in areas with a higher share of nonwhite residents. Firms that report to the TRI are also more likely to enter areas with a low share college graduates. In contrast, the number of entrants from industries which do not have TRI reporters is negatively related to the percent of nonwhite residents in a tract. Firms in these non-reporting industries are also more likely to enter areas with a high share of college graduates. Polluters appear to agglomerate, raising concerns about both chemical releases being concentrated in certain tracts and also affecting nonwhite-dense areas disproportionately. The strength of these effects often depend on an urban/rural classification, with rural areas experiencing the most pronounced concerns. Moreover, TRI-reporting firms are less likely to exit the market relative to their peers which operate in the same industry but do not need to file TRI reports, suggesting releases may affect a region in the long-run. JEL Classification: Q56, R30.
Maladaptive behaviors in individuals with Angelman syndrome

Maladaptive behaviors are challenging and a source of stress for caregivers of individuals with Angelman Syndrome (AS). There is limited information on how these maladaptive behaviors vary over time among individuals with AS due to different genetic etiologies. In this study, caregivers of 301 individuals with AS were asked questions about their child's behavior and completed the Aberrant Behavior Checklist‐Community version (ABC‐C). Developmental functioning was evaluated with either the Bayley Scales of Infant Development, Third Edition (Bayley‐III) or the Mullen Scales of Early Learning (MSEL). Family functioning was assessed using the parent‐completed Parenting Stress Index (PSI) and the Family Quality of Life questionnaire (FQoL). Approximately 70% of participants had AS due to a deletion on the maternally‐inherited copy of chromosome 15q11q13. Results revealed that at baseline, individuals with AS had low scores in the domains of lethargy (mean: 2.6–4.2 depending on genotype) and stereotypy (mean: 2.3–4.2 depending on genotype). Higher cognitive functioning was associated with increased irritability (r = 0.32, p < .01). Hyperactivity (p < .05) and irritability (p < .05) increased with age across all genotypes and should be ongoing targets for both behavioral and pharmacological treatment. Concerns for short attention span were endorsed by more than 70% of caregivers at baseline. Maladaptive behaviors, particularly hyperactivity, irritability and aggression, adversely affected parental stress, and family quality of life.
Modeling quantum optics for quantum key distribution system simulation

This article presents the background, development, and implementation of a simulation framework used to model the quantum exchange aspects of Quantum Key Distribution (QKD) systems. The presentation of our simulation framework is novel from several perspectives, one of which is the lack of published information in this area. QKD is an innovative technology which exploits the laws of quantum mechanics to generate and distribute unconditionally secure cryptographic keys. While QKD offers the promise of unconditionally secure key distribution, real world systems are built from non-ideal components which necessitates the need to understand the impact these non-idealities have on system performance and security. To study these non-idealities we present the development of a quantum communications modeling and simulation capability. This required a suitable mathematical representation of quantum optical pulses and optical component transforms. Furthermore, we discuss how these models are implemented within our Discrete Event Simulation-based framework and show how it is used to study a variety of QKD implementations.
Are self-regulation and self-control mediators between psychological basic needs and intrinsic teacher motivation ? 1

JERO, Vol. 2, No. 2 (2010) Abstract 1 The focus of this paper is the investigation of personal and environmental conditions of intrinsic teacher motivation. Teacher motivation and particularly underlying conditions for intrinsic teacher motivation still constitute a peripheral issue in educational and psychological research. The question whether relatively stable personality dispositions predict intrinsic teacher motivation has been largely neglected, too. Following self-determination theory (SDT; Deci & Ryan, 1985b; Ryan & Deci, 2002) and Kuhl’s Personality-Systems-Interaction Theory (PSI Theory; Kuhl, 2001), we investigate whether perceived support of basic psychological needs (autonomy, competence, and social relatedness), as well as the personality aspects self-regulation (self maintenance) and self-control (goal maintenance) are related to intrinsic teacher motivation. The sample of the survey study consists of 136 Austrian secondary school teachers. Structural equation modeling supports a model in which self-regulation serves as a mediator between the perceived support of basic needs and intrinsic teacher motivation, whereas self-control does not play a signifi cant role for the prediction of intrinsic teacher motivation.
Attitudes , preferences , and intentions of German households concerning participation in peer-to-peer electricity trading December 2018

Based on a survey among customers of seven German municipal utilities, we estimate hierarchical multiple regression models to identify consumer motivations for participating in P2P electricity trading and develop implications for marketing strategies for this currently relatively unknown product. Our results show a low importance of socio-demographics in explaining differences between consumer groups, but high influence of attitudes, knowledge and likelihood to purchase related products. The most valuable target groups for P2P electricity trading marketing strategies of municipal utilities first and foremost should aim at are innovators, especially prosumers. They are well-informed about and open-minded concerning electricity sharing and highly environmentally aware. They ask for transparency and are willing to purchase related products. They are attracted by the ability to share generation and consumption and to a lesser extent by economic reasons. Our results indicate that the marketing efforts should to a special degree take peer effects into account, as they are found to wield great influence on general openness towards and purchase intention for P2P electricity products. Finally, municipal utilities should build on the high level of satisfaction and trust of consumers and use P2P electricity trading as measure to keep and win customers willing to change their supplier.
Taxes and Wealth Distribution

This thesis intends to shed light on the possible effects of higher education policy reforms on the distribution of wealth, specifically the implementation of free higher education, replacing tuition fees. A novel alternative for financing the reform is examined: a tax on the labor income of higher education graduates. The analysis is based on a quantitative OLG life cycle model, with heterogeneous agents, intergenerational links, incomplete financial markets, endogenous education decision, and general equilibrium in the determination of wages. The results indicate a slight decrease in wealth inequality, explained by an increase in enrollment, graduation and a smaller earnings premium for higher education.
Emissions Trading under a Relative Cap : an alternative for conventional emissions trading that would prevent carbon leakage and protect exposed sectors of industry ?

Given potentially negative impacts of Kyoto-type climate change policies on the competitiveness of Dutch exposed sectors and the possibility of international carbon leakage, is there a possibility to do better? This paper examines the option of a relative, or rate-based emissions ceiling for exposed sectors in the Netherlands. An analysis of Performance Standard Rate (PSR) emissions trading for the Netherlands was carried out with the GTAP-E model that was extended to simulate PSR trading and variable returns to scale in production. The model simulations suggest that PSR emissions trading would reduce carbon leakage and loss of competitiveness of exposed sectors, but that it would not improve welfare. This result is sensitive to assumptions on trade elasticities and returns to scale.
University of Groningen Investor protection and concentrated ownership : assessing corporate control mechanisms in the Netherlands

The Berle–Means problem – information and incentive asymmetries disrupting relations between knowledgeable managers and remote investors – has remained a durable issue engaging researchers since the 1930s. However, the Berle– Means paradigm – widely dispersed, helpless investors facing strong, entrenched managers – is under stress in the wake of the cross-country evidence presented by La Porta, Lopez-de-Silanes, Shleifer and Vishny, and their legal approach to corporate control. This paper continues to investigate the roles of investor protections and concentrated ownership by examining firm behaviour in the Netherlands. Our within-country analysis generates two key results. First, the role of investor protections emphasized in the legal approach is not sustained. Rather, firm performance is enhanced when the firm is freed of equity market constraints. Second, ownership concentration does not have a discernible impact on firm performance, which may reflect large shareholders’ dual role in lowering the costs of managerial agency problems but raising the agency costs of expropriation. JEL classification: G3.
Current status of technology and telemedicine services in Colombia

In this review article were observed, the projects and advances implemented in Colombian telemedicine, regarding the use given in the different regions of the country, in this way the different branches are visualized around the needs required by each sector of the nation. The article is divided into 5 main sections, in which a description of telemedicine is made, exposing the development of the different techniques used for the user-machine interface, through telecommunications and telematics for a dynamic, continuous and interactive communication with the doctor and the patient, where it was illustrated the main platforms and tools, used for a correct performance of the applications, finally a timeline was generated that allows to show the evolution that this branch has had in Colombia.
Chapter 5 Monitoring Changes in Genetic Diversity

DNA is the most elemental level of biodiversity, drives the process of speciation, and underpins other levels of biodiversity, including functional traits, species and ecosystems. Until recently biodiversity indicators have largely overlooked data from the molecular tools that are available for measuring variation at the DNA level. More direct analysis of trends in genetic diversity are now feasible and are ready to be incorporated into biodiversity monitoring. This chapter explores the current state-of-the-art in genetic monitoring, with an emphasis on new molecular tools and the richness of data they provide to supplement existing approaches. We also briefly consider proxy approaches that may be useful for many-species, global scale monitoring cases.
Environmental Welfare : Quality of Policy vs . Society ’ s Values Środowiskowy dobrostan : jakość polityki a wartości społeczne

In the 21 century, in addition to the generally well-known indicators of material well-being, in the modern paradigm of the welfare state, the quality of the ecological environment is gaining an ever-increasing role. In the context of interdisciplinary research, the formation of the ecological consciousness as a way of being is important for today, in which citizens feel a direct connection with the natural environment, trying to preserve it for prosperity people. Studies of the connection between economic and environmental development are often confined to financial-economic interactions, leaving out the attention of the educational and scientific components of the problem. The article is devoted to the study of the ecological component of the social welfare, as well as the analysis of the impact of quantitative and qualitative indicators (governance quality, development of democracy, GDP per capita, value orientations) on the Environmental Performance Index as a comprehensive indicator of environmental welfare assessment. The hypothesis is that along with effectiveness indicators of the state policy (quality of governance, democracy index), the demand for the public good for the environmental quality is determined by the ability to invest in the environment (GDP per person) and the dominance of the self-realization values over the survival values. Using economic and mathematical modeling it is proved that the indicators of governance quality and the level of development of democracy play a key role in shaping the ecological component of well-being, while the level of GDP per person and values is influenced with less intensity. It is substantiated that public policy should be aimed directly at improving governance efficiency and the development of democracy and civil society.