Связанные научные тематики:
тег
 
тег
 
тег
 
тег
 
тег
 
тег
 
тег
 
тег
 
тег
 
тег
 
тег
 
тег
 
тег
 




 Найдено научных статей и публикаций: 2, для научной тематики: DFT calculations

1.

Oxidation of some cage hydrocarbons by dioxiranes. Nature of the transition structure for the reaction of C-H bonds with dimethyldioxirane: A comparison of B3PW91 density functional theory with experiment. (публикация автора на scipeople)     

S. A. Grabovskiy, A. V. Antipin, E. V. Ivanova, V. A. Dokichev, Yu. V. Tomilov, N. N. Kabal’nova - Organic & Biomolecular Chemistry , 2007
Dimethyl- (DMD) and methyl(trifluoromethyl)-dioxiranes were used for oxyfunctionalization of spiro{1',7-cyclopropan-2-(E)-methyl-bicyclo[2.2.1]heptane} (1), tricyclo[3.2.2.0(2,4)]nonane (2), exo-endo-endo- (3) and exo-exo-exo-heptacyclo¬[9.3.1.0(2,10).0(3,8).0(4,6).0(5,9).0(12,14)]pentadecane (4), y...
2.

Influence of F centres on structural and electronic properties of AlN single-walled nanotubes (публикация автора на scipeople)      

Yu F Zhukovskii, N Pugno, A I Popov, C Balasubramanian and S Bellucci - J. Phys.: Condens. Matter 19 (2007) 395021 (18pp) , 2007
We analyse the influence of uncharged N vacancies (neutral F centres), created either under conditions of AlN nanotube growth or by its soft irradiation, on the atomic and electronic structure. Periodic one-dimensional (1D) density functional theory (DFT) calculations on models of defective single-w...