Oleg A Zhikol

We don’t have enough information about this author to calculate their statistics. If you think this is an error let us know.
Learn More
The molecular structure and relative stability of north and south conformers of 2'-deoxyribonucleotides containing pyrimidine nucleic acid bases ( 2'-deoxythymidilic (pdT), 2'-deoxycytidilic (pdC) acids and their mono- and dianions) have been obtained and analyzed at the DFT/B3LYP level using the standard 6-31G(d) basis set. We have revealed that, when the(More)
The potential energy surface for the benzene dimer in stacked conformations (84 points calculated) was computed at the MP2(FC)6-31+G(2d,2p) level of theory. Electron density (ED) distribution computed using the MP2(FC), B3LYP, and Hartree-Fock methods with the same basis set is studied in the frame of topological analysis. It is found that ED topology does(More)
The molecular structure of different conformers of isolated canonical purine 2'-deoxyribonucleotides 2-deoxyadenosine-5'-phosphate (pdA) and 2'-deoxyguanosine-5'-phosphate (pdG) was optimized using the B3LYP/6-31G(d) method. The results of the calculations reveal that the geometrical parameters and relative stability of the conformers significantly depend(More)
This study provides details of the structure and interactions of Sarin and Soman with edge tetrahedral fragments of clay minerals. The adsorption mechanism of Sarin and Soman on these mineral fragments containing the Si(4+) and Al(3+) central cations was investigated. The calculations were performed using the B3LYP and MP2 levels of theory in conjunction(More)
  • 1