theoretical studies
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Materials ◽  
2022 ◽  
Vol 15 (2) ◽  
pp. 649
Author(s):  
Dmitrii Pankin ◽  
Mikhail Smirnov ◽  
Anastasia Povolotckaia ◽  
Alexey Povolotskiy ◽  
Evgenii Borisov ◽  
...  

This paper discusses the applicability of optical and vibrational spectroscopies for the identification and characterization of the T-2 mycotoxin. Vibrational states and electronic structure of the T-2 toxin molecules are simulated using a density-functional quantum-mechanical approach. A numerical experiment aimed at comparing the predicted structural, vibrational and electronic properties of the T-2 toxin with analogous characteristics of the structurally similar 3-deacetylcalonectrin is performed, and the characteristic spectral features that can be used as fingerprints of the T-2 toxin are determined. It is shown that theoretical studies of the structure and spectroscopic features of trichothecene molecules facilitate the development of methods for the detection and characterization of the metabolites.


2022 ◽  
Author(s):  
Lihui Ou

Abstract A deeper mechanistic understanding on CH3OH oxidation on Pt-Ru alloys with different Ru surface compositions is provided by DFT-based theoretical studies in this paper. The present results show that alloying and surface compositions of Ru can change CH3OH oxidation pathway and activity. The optimal surface composition of Ru is speculated to be ca. 50% since the higher Ru surface composition can lead to formation of carbonaceous species that can poison surface. Our present calculated Ru surface composition of ca. 50% exhibits excellent consistency with experimental studies. The origin of enhanced catalytic activity of Pt-Ru alloys is determined. The significantly decreased surface work functions after alloying suggest more electrons are transferred into adsorbates. The calculated lower electrode potentials after alloying imply that lower overpotentials are required for CH3OH oxidation. The excellent inconsistency with experimental study on decreased onset potentials after alloying further confirms accuracy of our present calculated results.


2022 ◽  
pp. 145-151
Author(s):  
G. G. Filippov ◽  
S. A. Oskin

Theoretical studies of practical political life conducted by M. Ya. Ostrogorsky allow us to call him one of the founders of Russian political science and party science. His doctrine was the first systematized theory of the emergence, functioning and development of political parties, the laws of their evolution and the technology of activity. He described the tendency to establish an oligarchic leadership of political parties and the failure of moral regulators of political processes taking place in society.


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