48 citations · 125 across the 15 of their papers we have counts for
4 papers · 1 filter
When a covalent bond is broken?
Elena Sheka, Nadezhda Popova
The current contribution suggests the application of the effectively-unpaired-electron concept to describe stretching and breaking of chemical bonds quantitatively.
How Graphene is Transformed into Regular Graphane Structure
E. F. Sheka, N. A. Popova
The paper presents the first computational experiment on the transformation of a graphene sheet (graphene molecule Cn) into graphane (CH)n of regular chairlike structure. The trans…
Mechanochemical reaction in graphane under uniaxial tension
N. A. Popova, E. F. Sheka
The quantum-mechanochemical-reaction-coordinate simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene. The simulations disclo…
Graphane as polyhydride of graphene. Computational synthesis applied to two-side membrane
Elena F Sheka, Nadezhda A Popova
A great efficacy of molecular quantum chemistry applied to basic graphene problems has been recently demonstrated by the authors when studying the formation of peculiar composites…