Theoretical Study of the Electronic Structure of Group 6 [M(CO)5X]-Species (X = NH2, OH, Halide, H, CH3) and a Reinvestigation of the Role of π-Donation in CO Lability

1999 ◽  
Vol 38 (21) ◽  
pp. 4868-4876 ◽  
Author(s):  
Stuart A. Macgregor ◽  
David MacQueen
Keyword(s):  
Electronic Structure ◽  
Theoretical Study ◽  
Group 6

The important role of the Mo–Mo quintuple bond in catalytic synthesis of benzene from alkynes. A theoretical study

2014 ◽  
Vol 43 (30) ◽  
pp. 11478-11492 ◽  
Author(s):  
Yue Chen ◽  
Shigeyoshi Sakaki
Keyword(s):  
Electronic Structure ◽  
Reaction Mechanism ◽  
Theoretical Study ◽  
Catalytic Synthesis ◽  
Structure And Bonding

The reaction mechanism of catalytic synthesis of benzene from alkynes by the Mo–Mo quintuple bond and the electronic structure and bonding nature of dimetallacyclobutadiene and dimetallabenzyne were studied theoretically.

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.

scholarly journals Band alignment of monolayer CaP3, CaAs3, BaAs3 and the role of p–d orbital interactions in the formation of conduction band minima

2021 ◽  
Vol 23 (12) ◽  
pp. 7418-7425
Author(s):  
Magdalena Laurien ◽  
Himanshu Saini ◽  
Oleg Rubel
Keyword(s):  
Electronic Structure ◽  
Conduction Band ◽  
Electron Affinity ◽  
Band Alignment ◽  
Orbital Interactions

We calculate the band alignment of the newly predicted phosphorene-like puckered monolayers with G0W0 according to the electron affinity rule and examine trends in the electronic structure. Our results give guidance for heterojunction design.

Site-projected electronic structure of two-dimensional Ti3C2MXene: the role of the surface functionalization groups

2016 ◽  
Vol 18 (45) ◽  
pp. 30946-30953 ◽  
Author(s):  
Damien Magne ◽  
Vincent Mauchamp ◽  
Stéphane Célérier ◽  
Patrick Chartier ◽  
Thierry Cabioc'h
Keyword(s):  
Electronic Structure ◽  
Surface Functionalization ◽  
Chemical Bonding ◽  
Surface Groups ◽  
Two Dimensional ◽  
Object Level

The role of the surface groups in chemical bonding in two dimensional Ti3C2is evidenced at the nano-object level.

Comment on “Pressure-induced structural and valence transition in AgO” by C. Hou, J. Botana, X. Zhang, X. Wang and M. Miao, Phys. Chem. Chem. Phys., 2016, 18, 15322

2016 ◽  
Vol 18 (46) ◽  
pp. 31973-31974 ◽  
Author(s):  
Mariana Derzsi ◽  
Wojciech Grochala
Keyword(s):  
Electronic Structure ◽  
Recent Article ◽  
Theoretical Study ◽  
Mixed Valence ◽  
Chem Phys ◽  
External Pressure ◽  
Valence Transition ◽  
Mixed Valence Compound ◽  
Phys Chem Chem Phys

The recent article by Hou et al. has focused on a theoretical study of mixed valence compound AgO in order to elucidate the nature of the electronic structure of this system as a function of external pressure.

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