Theoretical study on the torsional potential of alkyl, donor, and acceptor substituted bithiophene: the hidden role of noncovalent interaction and backbone conjugation

2015 ◽  
Vol 17 (6) ◽  
pp. 4127-4136 ◽  
Author(s):  
Tzu-Jen Lin ◽  
Shiang-Tai Lin
Keyword(s):  
Theoretical Study ◽  
Noncovalent Interactions ◽  
Noncovalent Interaction ◽  
Steric Repulsion ◽  
Torsional Potential ◽  
Donor And Acceptor

The torsional potential of substituted bithiophene is influenced not only by steric repulsion, but also by backbone conjugation and noncovalent interactions.

The effect of steric repulsion on the torsional potential of n-butane: a theoretical study

Tetrahedron ◽  
2015 ◽  
Vol 71 (32) ◽  
pp. 5119-5123 ◽  
Author(s):  
Milovan Stojanović ◽  
Jovana Aleksić ◽  
Marija Baranac-Stojanović
Keyword(s):  
Theoretical Study ◽  
Steric Repulsion ◽  
Torsional Potential

Experimental and theoretical study of thymine and cytosine derivatives: the crucial role of weak noncovalent interactions

CrystEngComm ◽  
2012 ◽  
Vol 14 (18) ◽  
pp. 5777 ◽  
Author(s):  
Miquel Barceló-Oliver ◽  
Beatriz A. Baquero ◽  
Antonio Bauzá ◽  
Angel García-Raso ◽  
Angel Terrón ◽  
...  
Keyword(s):  
Crucial Role ◽  
Theoretical Study ◽  
Noncovalent Interactions

Theoretical Study of the Adsorption of Alkylamines in H-Mordenite: The Role of Noncovalent Interactions

2015 ◽  
Vol 119 (15) ◽  
pp. 8112-8123 ◽  
Author(s):  
Lenin Díaz Soto ◽  
Aníbal Sierraalta ◽  
Rafael Añez ◽  
Marco Antonio Chaer Nascimento
Keyword(s):  
Theoretical Study ◽  
Noncovalent Interactions

Experimental and theoretical study of uracil derivatives: the crucial role of weak fluorine–fluorine noncovalent interactions

CrystEngComm ◽  
2010 ◽  
Vol 12 (11) ◽  
pp. 3758 ◽  
Author(s):  
Miquel Barceló-Oliver ◽  
Carolina Estarellas ◽  
Angel García-Raso ◽  
Angel Terrón ◽  
Antonio Frontera ◽  
...  
Keyword(s):  
Crucial Role ◽  
Theoretical Study ◽  
Noncovalent Interactions ◽  
Uracil Derivatives

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.

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
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