Mixed Uranium Chloride Fluorides UF6-nClnand Methoxyuranium Fluorides UF6-n(OCH3)n:  A Theoretical Study of Equilibrium Geometries, Vibrational Frequencies, and the Role of the f Orbitals

2000 ◽  
Vol 39 (6) ◽  
pp. 1265-1274 ◽  
Author(s):  
Georg Schreckenbach
Keyword(s):  
Theoretical Study ◽  
Vibrational Frequencies ◽  
Equilibrium Geometries

Probing the structural and electronic properties of doped gallium oxide and sulfide, M(GaX2)2 where M = alkali or coinage metal; X = O, S

RSC Advances ◽  
2015 ◽  
Vol 5 (128) ◽  
pp. 106141-106150
Author(s):  
N. Seeburrun ◽  
I. A. Alswaidan ◽  
H.-K. Fun ◽  
E. F. Archibong ◽  
P. Ramasami
Keyword(s):  
Electronic Properties ◽  
Gallium Oxide ◽  
Theoretical Study ◽  
Vibrational Frequencies ◽  
Coinage Metal ◽  
Structural And Electronic Properties ◽  
Sulfide Clusters ◽  
Equilibrium Geometries

A theoretical study on the equilibrium geometries, vibrational frequencies and electronic features of a series of doped gallium oxide and sulfide clusters, M(GaX2)2 (M = alkali or coinage metal; X = O or S), was conducted.

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.

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.

The Way of Obtain C3H4O+ Fragments Laser-Induced by Cycloheptanone Ion Excited State

2014 ◽  
Vol 887-888 ◽  
pp. 931-934
Author(s):  
Hong Bin Chen ◽  
Ying Zhu ◽  
Jie Wu
Keyword(s):  
Excited State ◽  
Configuration Interaction ◽  
Theoretical Study ◽  
Vibrational Frequencies ◽  
State Structure ◽  
The Way

Our theoretical study aims to the way of obtain C3H4O+ fragments laser-induced by Cycloheptanone ion (C7H12O+ ) excited state and gives out a result with proved and directed significance for the corresponding experiments. Using the CIS（Configuration Interaction with Single Substitute） method, calculated Cycloheptanone ion excited state structure and vibrational frequencies.

Role of (H2O)n (n = 2–3) Clusters on the HO2 + O3 Reaction: A Theoretical Study

2015 ◽  
Vol 120 (8) ◽  
pp. 1560-1568 ◽  
Author(s):  
Luís P. Viegas ◽  
António J. C. Varandas
Keyword(s):  
Theoretical Study

Theoretical study on the role of cooperative solvent molecules in the neutral hydrolysis of ketene

2010 ◽  
Vol 127 (5-6) ◽  
pp. 493-506 ◽  
Author(s):  
Xiao-Peng Wu ◽  
Xi-Guang Wei ◽  
Xiao-Ming Sun ◽  
Yi Ren ◽  
Ning-Bew Wong ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Solvent Molecules ◽  
Hydrolysis Of

General promoting effect of polydopamine on supported noble metal catalysts

2017 ◽  
Vol 5 (39) ◽  
pp. 20789-20796 ◽  
Author(s):  
Mingwei Zhang ◽  
Guozhu Li ◽  
Xiaoqing Sun ◽  
Yujiao Jiang ◽  
Xiangwen Zhang
Keyword(s):  
Noble Metal ◽  
Theoretical Study ◽  
Metal Catalysts ◽  
Promoting Effect ◽  
Noble Metal Catalysts

A joint experimental–theoretical study has been conducted to investigate the role of polydopamine as an interface facilitator for supported noble metal catalysts.

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