Structuring of molecules of water and hydroxonium ion in the cucurbit[7]uril portal. theoretical study of structure, electronic properties and energy

2021 ◽  
pp. 113141
Author(s):  
Yurii A. Borisov ◽  
Sergey S. Kiselev
Keyword(s):  
Electronic Properties ◽  
Theoretical Study ◽  
Hydroxonium Ion

Structural, vibrational and electronic properties of α′-Ga2S3 under compression

2021 ◽  
Author(s):  
S. Gallego-Parra ◽  
R. Vilaplana ◽  
O. Gomis ◽  
E. Lora da Silva ◽  
A. Otero-de-la-Roza ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Theoretical Study ◽  
Low Pressure ◽  
Electron Pairs ◽  
System P ◽  
Pressure Phase

We report a joint experimental and theoretical study of the low-pressure phase of α′-Ga2S3 under compression. The structural, vibrational, topological and electronic properties have been evaluated to reveal the relevance of the vacancy channels and the single and double lone electron pairs in the pressure behaviour of this system.

The diverse electronic properties of C4N3monolayer under biaxial compressive strain: a theoretical study

2016 ◽  
Vol 49 (29) ◽  
pp. 295301 ◽  
Author(s):  
Haiping Wu ◽  
Yuzhen Liu ◽  
Erjun Kan ◽  
Yanming Ma ◽  
Wenjie Xu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Theoretical Study ◽  
Compressive Strain

The electronic properties of three popular high spin complexes [TM(acac)3, TM = Cr, Mn, and Fe] revisited: an experimental and theoretical study

2017 ◽  
Vol 19 (36) ◽  
pp. 24840-24854 ◽  
Author(s):  
S. Carlotto ◽  
L. Floreano ◽  
A. Cossaro ◽  
M. Dominguez ◽  
M. Rancan ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Structural Properties ◽  
High Spin ◽  
Spectroscopic Data ◽  
Theoretical Study ◽  
Combined Use ◽  
Electronic And Structural Properties ◽  
Bonding Scheme

The combined use of NEXAFS spectroscopic data and DFT results on TM(acac)3(TM = Cr, Mn, Fe) allowed us to look into the TM–ligand bonding scheme and to rationalize the peculiar electronic and structural properties of the title complexes.

A theoretical study of structural and electronic properties of pentacene/Al(100) interface

2012 ◽  
Vol 38 ◽  
pp. 334-341 ◽  
Author(s):  
G. Saranya ◽  
Shiny Nair ◽  
V. Natarajan ◽  
P. Kolandaivel ◽  
K. Senthilkumar
Keyword(s):  
Electronic Properties ◽  
Theoretical Study ◽  
Structural And Electronic Properties
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