26 citations · 55 across the 6 of their papers we have counts for
6 papers
Reply to Comment on "Multiple locations of boron atoms in the exohedral and endohedral C60 fullerene" by J. Xu and G.-L. Hou
A. V. Bibikov, A. V. Nikolaev, I. V. Bodrenko +2
In three out of five cases considered in our work, DFT calculations presented by Xu and Hou in their Comment give the same ground state confirmations. On the other hand, depending…
Be and Na radionuclides for a new therapy of cancer
V. I. Kukulin, A. V. Bibikov, E. V. Tkalya +2
The B isotope has been almost exclusively used in the neutron-capture radiation therapy (NCT) of cancer for decades. We have identified two other nuclides suitable for the r…
Diffusion of large particles through small pores: from entropic to enthalpic transport
I. V. Bodrenko, S. Salis, S. Acosta-Gutierrez +1
We present an implicit statistical model for the steric effect on the potential of mean force (PMF) of a molecule diffusing through a flexible nanochannel of varying size. The aver…
Interaction between antiprotonic helium ion and He atom: Potential Energy Surface
S. N. Yudin, I. V. Bodrenko, G. Ya. Korenman
Potential Energy Surface for the () system is calculated in the framework of the restricted (singlet spin state) Hartree-Fock met…
Electronic and transport properties of rectangular graphene macromolecules and zigzag carbon nanotubes of finite length
A. V. Nikolaev, A. V. Bibikov, A. V. Avdeenkov +2
We study one dimensional (1D) carbon ribbons with the armchair edges and the zigzag carbon nanotubes and their counterparts with finite length (0D) in the framework of the Hückel m…
Theoretical study of molecular electronic excitations and optical transitions of C60
A. V. Nikolaev, I. V. Bodrenko, E. V. Tkalya
We report results on ab initio calculations of excited states of the fullerene molecule by using configuration interaction (CI) approach with singly excited determinants (SCI). We…