200 citations · 203 across the 17 of their papers we have counts for
4 papers · 1 filter
Calculation of small arsenic and antimony chalcogenide clusters with an application to vitreous chalcogenide structure
V. Gurin, O. Shpotyuk, V. Boyko
Small clusters of the As/Sb-S/Se system that is of importance for simulation of elementary structure units of chalcogenide glasses are calculated using DFT technique. Different str…
A simulation of the cluster structures in Ge-Se vitreous chalcogenide semiconductors
V. Gurin, O. Shpotyuk, V. Boyko
A structure of germanium selenide glasses is simulated by the featured clusters built from the tetrahedral GeSe4 units up to the clusters with six germanium atoms (Ge6Se16H4 and Ge…
Calculation of geometrical and spin features of a series of metal-endofullerenes
V. S. Gurin
A series of endofullerenes M@C60 were calculated from the first principles (unrestricted Hartree Fock and DFT B3LYP) methods with effective core potential (M = Ag, Cs) and all-elec…
Ab initio calculation of endohedral fullerenes with various metal atoms
V. S. Gurin
The model of endofullerenes M@C60 with M=Li,Na,Cs,Cu,Ag are proposed for study an effect of the nature of endoatoms upon features of the minimum energy structures. They were calcul…