Anton O. Terentyev

TL;DR: This work has performed the first density-functional theory study on the polarizability of fullerene [2+2]-dimers (Cn)2 (n = 20, 24, 30, 36, 50, and 70) and shown that the exaltation of polarIZability is typical for all the members of the fullerenes family.

TL;DR: The anisotropies quadratically correlate with the interaddend distances in fullerene bisadducts, whereas there are no obvious correlations between the structures and lowest unoccupied molecular orbital levels, traditionally used for assessing the efficiency of candidates for organic solar cell electron acceptors.

TL;DR: In this article, the stability and anisotropy of polarizability of possible regioisomeric C 60 -anthracene (C 60 ant 2 ) and C 70 -ant 2 (C 70 ant 2 -c 1 cc 2 ) bisadducts have been studied by the PBE/3ζ density functional theory method (7 and 14 isomers, respectively).

TL;DR: In this paper, the authors calculate the activation barriers and information entropies of helium penetration into the C60 and C70 fullerenes resulting in the singly and doubly filled endofullerened Hen@C60/70 (n = 1 and 2).

TL;DR: In this article, accurate DFT techniques were applied to elucidate how encapsulation into the fullerene cages changes thermodynamic parameters and polarizability of "norbornadiene"↔-quadricyclane interconversion.