Specific Solvation Effects on the Structures and Properties of Neutral and One-Electron Oxidized Formamidine−Formamide Complexes. A Theoretical ab Initio Study

1999 ◽  
Vol 103 (41) ◽  
pp. 8317-8327 ◽  
Author(s):  
Nurbosyn U. Zhanpeisov ◽  
Jerzy Leszczynski
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Specific Solvation ◽  
Solvation Effects ◽  
Structures And Properties

Nitro Derivatives of Silaprismanes as High-Energy Compounds: Theoretical Study

2019 ◽  
Vol 18 (03n04) ◽  
pp. 1940047
Author(s):  
M. A. Salem ◽  
M. A. Gimaldinova ◽  
A. I. Kochaev ◽  
K. P. Katin ◽  
R. V. Ryzhuk ◽  
...  
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
High Energy ◽  
Ab Initio Study ◽  
Structures And Properties ◽  
Nitro Derivatives ◽  
Derivatives Of ◽  
Homo Lumo

We present ab initio study of structures and properties of silaprismanes Si[Formula: see text]H[Formula: see text] and their nitro derivatives Si[Formula: see text]H[Formula: see text]NO2 ([Formula: see text]–10). We found that silaprismane Si[Formula: see text]H9NO2 possesses the highest stability among all studied cages. Attached NO2 group results in weak decreasing of the HOMO–LUMO gap. The smaller prismanes bind with NO2 groups more strongly. The comparison between silaprismanes and carbon prismanes is also discussed.

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study
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