The decisive role of 4f-covalency in the structural direction and oxidation state of XPrO compounds (X: group 13 to 17 elements)

2020 ◽  
Vol 22 (47) ◽  
pp. 27746-27756 ◽  
Author(s):  
Wen-Jing Zhang ◽  
Guan-Jun Wang ◽  
Ping Zhang ◽  
Wenli Zou ◽  
Shu-Xian Hu
Keyword(s):  
Oxidation State ◽  
Chemical Bonding ◽  
Theoretical Study ◽  
Decisive Role ◽  
Molecular Structures ◽  
Group 13 ◽  
Structural Direction

Through a theoretical study, the molecular structures of XPrO are found to be correlated with the Pr oxidation state; compounds with higher oxidation state have more important 4f involvement in the chemical bonding and thus the structure becomes more linear.

Exchange Spin Coupling from Gaussian Process Regression

2020 ◽  
Author(s):  
Marc Philipp Bahlke ◽  
Natnael Mogos ◽  
Jonny Proppe ◽  
Carmen Herrmann
Keyword(s):  
Machine Learning ◽  
Gaussian Process ◽  
Gaussian Process Regression ◽  
Molecular Magnets ◽  
Molecular Structures ◽  
Spin Coupling ◽  
Structure Property ◽  
Data Set ◽  
Uncertainty Estimates

Heisenberg exchange spin coupling between metal centers is essential for describing and understanding the electronic structure of many molecular catalysts, metalloenzymes, and molecular magnets for potential application in information technology. We explore the machine-learnability of exchange spin coupling, which has not been studied yet. We employ Gaussian process regression since it can potentially deal with small training sets (as likely associated with the rather complex molecular structures required for exploring spin coupling) and since it provides uncertainty estimates (“error bars”) along with predicted values. We compare a range of descriptors and kernels for 257 small dicopper complexes and find that a simple descriptor based on chemical intuition, consisting only of copper-bridge angles and copper-copper distances, clearly outperforms several more sophisticated descriptors when it comes to extrapolating towards larger experimentally relevant complexes. Exchange spin coupling is similarly easy to learn as the polarizability, while learning dipole moments is much harder. The strength of the sophisticated descriptors lies in their ability to linearize structure-property relationships, to the point that a simple linear ridge regression performs just as well as the kernel-based machine-learning model for our small dicopper data set. The superior extrapolation performance of the simple descriptor is unique to exchange spin coupling, reinforcing the crucial role of choosing a suitable descriptor, and highlighting the interesting question of the role of chemical intuition vs. systematic or automated selection of features for machine learning in chemistry and material science.

The main directions of educational policy of Finland

2020 ◽  
Vol 11 (2) ◽  
pp. 6-13
Author(s):  
K. E. Stupak ◽  
Keyword(s):  
Higher Education ◽  
Education Policy ◽  
Education System ◽  
Decisive Role ◽  
The State ◽  
Vocational Education And Training ◽  
State Education Policy ◽  
Role Of The State ◽  
State Education

The article deals with analyzing the main streams of the education policy in Finland, which reflect the relationship between a person and society in modern socio–economic conditions. Such policy directs the system of education to change the person and his mind himself. Finland using its education system, has long before been concerned about preparing people for the future by reforming approaches to teaching in schools and higher education institutions. As a result, it has achieved world–wide recognition and top positions in various ratings have resulted. Therefore, today there is a great interest of scientists in certain issues of education functioning in Finland. Thus, G. Androshchuk, V. Butova. I. Zhernokleeva, T. Pushkareva and others study in their works the purpose and decisive role of Finland's education policy in the development of the education system. S. Grinyuk and V. Zagvozdkin pay attention to the practical the steps of reforming the Finnish system of education. T. Drobyshevsk investigates the system of providing educational services in Finland as a sector of knowledge production. L. Volynets, P. Kukharchuk consider the principles of the state education policy of Finland. L. Smolskaya examines the role of the state policy in implementing the "Finnish phenomenon"; P. Basyliuk and Yu. Kulykova, focus attention on the study of the evolution of the system of higher education in Finland; O. Scherbak reveals peculiarities of vocational education and training.

Role of Man in Production and Social Systems Based on Digital Technologies

2020 ◽  
pp. 6-13
Author(s):  
V. K. Potemkin
Keyword(s):  
Theoretical Study ◽  
Social Systems ◽  
Digital Technologies ◽  
Changing Role ◽  
Consistent Approach ◽  
Social Improvement

The article presents the results of a theoretical study of the influence processes of the developed digital technologies and the activities of enterprises and organizations on the changing role of man in labor and their social improvement. The necessity of a balanced and consistent approach to create conditions for the use of digital technologies in practical activities and determining the con- sequences not only in enterprises and organizations, but also in the conscious behavior and social realities of all workers, without exception, is substantiated. The main directions of the development of digital technologies are determined, involving the wide participation of workers in their use in enterprises and organizations.

The Role of microRNAs in the Viral Infections

2019 ◽  
Vol 24 (39) ◽  
pp. 4659-4667 ◽  
Author(s):  
Mona Fani ◽  
Milad Zandi ◽  
Majid Rezayi ◽  
Nastaran Khodadad ◽  
Hadis Langari ◽  
...  
Keyword(s):  
Viral Infections ◽  
Rna Viruses ◽  
Regulation Of Gene Expression ◽  
Molecular Structures ◽  
Main Function ◽  
Cellular Functions ◽  
Viral Genes ◽  
Non Coding Rnas ◽  
Post Transcriptional Regulation

MicroRNAs (miRNAs) are non-coding RNAs with 19 to 24 nucleotides which are evolutionally conserved. MicroRNAs play a regulatory role in many cellular functions such as immune mechanisms, apoptosis, and tumorigenesis. The main function of miRNAs is the post-transcriptional regulation of gene expression via mRNA degradation or inhibition of translation. In fact, many of them act as an oncogene or tumor suppressor. These molecular structures participate in many physiological and pathological processes of the cell. The virus can also produce them for developing its pathogenic processes. It was initially thought that viruses without nuclear replication cycle such as Poxviridae and RNA viruses can not code miRNA, but recently, it has been proven that RNA viruses can also produce miRNA. The aim of this articles is to describe viral miRNAs biogenesis and their effects on cellular and viral genes.

Democratization in Serbia: An Analysis of Rational Choice and Structuralist Explanations

2015 ◽  
Author(s):  
Dunja Apostolov-Dimitrijevic
Keyword(s):  
Rational Choice ◽  
Path Dependence ◽  
Theoretical Perspective ◽  
Political Leadership ◽  
Decisive Role ◽  
The Other ◽  
Internal Factors ◽  
Transitional Societies ◽  
The Face

This paper explains political democratization in Post-Milosevic Serbia, utilizing two different accounts of the democratization process: one rooted in the rational choice framework and the other in structuralism. While rational choice explains the decisive role of political leadership in overcoming path dependence, the structuralist explanations show the transnational linkages that encourage democratization in the face of domestic setbacks. This particular debate between the two types of explanations represents the larger debate concerning the role of internal factors and external linkages in propelling democratization in transitional societies. The paper concludes by integrating the two sets of explanations offered by each theoretical perspective, in order to develop a coherent understanding of Serbia's democratization.   Full text available at: https://doi.org/10.22215/rera.v9i1.240

scholarly journals The Role of La2O3 in Enhancement the Radiation Shielding Efficiency of the Tellurite Glasses: Monte-Carlo Simulation and Theoretical Study

Materials ◽  
2021 ◽  
Vol 14 (14) ◽  
pp. 3913
Author(s):  
Aljawhara H. Almuqrin ◽  
Mohamed Hanfi ◽  
K. G. Mahmoud ◽  
M. I. Sayyed ◽  
Hanan Al-Ghamdi ◽  
...  
Keyword(s):  
Monte Carlo Simulation ◽  
Theoretical Study ◽  
Radiation Shielding ◽  
Photon Flux ◽  
Transmission Factor ◽  
Tellurite Glasses ◽  
Attenuation Coefficients ◽  
Binary Glass ◽  
Buildup Factors

The radiation shielding competence was examined for a binary glass system xLa2O3 + (1 − x) TeO2 where x = 5, 7, 10, 15, and 20 mol% using MCNP-5 code. The linear attenuation coefficients (LACs) of the glasses were evaluated, and it was found that LT20 glass has the greatest LAC, while LT5 had the least LAC. The transmission factor (TF) of the glasses was evaluated against thicknesses at various selected energies and was observed to greatly decrease with increasing thickness; for example, at 1.332 MeV, the TF of the LT5 glass decreased from 0.76 to 0.25 as the thickness increased from 1 to 5 cm. The equivalent atomic number (Zeq) of the glasses gradually increased with increasing photon energy above 0.1 MeV, with the maximum values observed at around 1 MeV. The buildup factors were determined to evaluate the accumulation of photon flux, and it was found that the maximum values for both can be seen at around 0.8 MeV. This research concluded that LT20 has the greatest potential in radiation shielding applications out of the investigated glasses due to the glass having the most desirable parameters.

scholarly journals The dark-ventral-patch of male red deer, a sexual signal that conveys the degree of involvement in rutting behavior

BMC Zoology ◽  
2021 ◽  
Vol 6 (1) ◽  
Author(s):  
Eva de la Peña ◽  
Javier Pérez-González ◽  
José Martín ◽  
Giovanni Vedel ◽  
Juan Carranza
Keyword(s):  
Sexual Behaviors ◽  
Red Deer ◽  
Decisive Role ◽  
Female Mate Choice ◽  
Doñana National Park ◽  
Sexual Signal ◽  
Mating Competition ◽  
Dark Patch ◽  
Rutting Behavior

Abstract Background In polygynous mammals, signalling may play a decisive role in mating behavior, mediating the intensity of male fights and female mate choice. During the rutting season, male red deer may show a visible dark patch in their ventral fur. Recently, this patch has been suggested to act as a flexible sexual signal, due to its relationships with other variables such as age, body size, antler development, volatile compounds, or the competitive environment. The analysis of fur pigmentation at the ventral patch suggests that this might also visually indicate the male intrinsic predisposition to take part in mating competition. Results To assess the possible role of this trait as a communicative signal related to mate competition, we used red deer behavioral observations during the rut in Doñana National Park (Spain) to examine the link between the degree of expression of the dark ventral patch and the rutting activity (assessed from both intra-and-inter-sexual behaviors). Consistent with our predictions, we found in a field study that males with large dark patches showed a higher frequency of rutting behaviors (mainly roaring and flehmen), more interactions with females, and attained larger harem sizes. Conclusions The dark ventral patch was a better predictor of male behavior than antler tines or territory holding, thus standing as a short-term indicator of male willingness to invest in mating competition.

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