Browsing by Subject "AB-initio"
Now showing items 1-2 of 2
-
(Royal Society of Chemestry, 2016)The stability of the LinBnH2n (n = 3-6) series was analyzed using quantum chemical calculations, and it was found that cyclic isomers are not energetically favored. This is different to what happens in their organic ...
-
(American Chemical Society, 2012)The mechanism of a simple S N2 reaction, viz; OH - + CH 3F = CH 3OH + F - has been studied within the framework of reaction force and reaction electronic flux. We have computationally investigated three different types of ...