Semiempirical and ab initio study of closed and open shell derivatives of 10-methylisoalloxazine: a model of flavin redox states

1996 ◽  
Vol 364 (2-3) ◽  
pp. 139-149 ◽  
Author(s):  
Michael Meyer ◽  
Holger Hartwig ◽  
Dietmar Schomburg
Keyword(s):  
Ab Initio ◽  
Open Shell ◽  
Ab Initio Study ◽  
Redox States ◽  
Derivatives Of

Interactions in Open-Shell Clusters:  Ab Initio Study of Pre-reactive Complex O(3P) + HCl†

2005 ◽  
Vol 109 (50) ◽  
pp. 11484-11494 ◽  
Author(s):  
Joanna E. Rode ◽  
Jacek Klos ◽  
Lukasz Rajchel ◽  
Malgorzata M. Szczesniak ◽  
Grzegorz Chalasinski ◽  
...  
Keyword(s):  
Ab Initio ◽  
Open Shell ◽  
Ab Initio Study ◽  
Reactive Complex

Ab initio study of atropisomers of some derivatives of 1,8-disubstituted biphenylenes and naphthalenes

2007 ◽  
Vol 807 (1-3) ◽  
pp. 125-135 ◽  
Author(s):  
Mohammad A. Bigdeli ◽  
Shahram Moradi ◽  
Firouzeh Nemati
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Derivatives Of

scholarly journals FTIR and Raman spectra of CH(D)FClCF2OCHF derivatives of enflurane. Experimental and ab initio study

2015 ◽  
Vol 453-454 ◽  
pp. 26-34 ◽  
Author(s):  
S.M. Melikova ◽  
K.S. Rutkowski ◽  
E. Telkova ◽  
B. Czarnik-Matusewicz ◽  
M. Rospenk ◽  
...  
Keyword(s):  
Ab Initio ◽  
Raman Spectra ◽  
Ab Initio Study ◽  
Derivatives Of

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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