Publications by authors named "Tymofii Yu Nikolaienko"

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The maximum occupancy condition for the localized property-optimized orbitals.
Tymofii Yu Nikolaienko

Phys Chem Chem Phys· February 2019

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On the Existence of HeHe Bond in the Endohedral Fullerene Hе @C.
Tymofii Yu Nikolaienko, Eugene S Kryachko, Grygoriy A Dolgonos

J Comput Chem· July 2018

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Atomic charges for conformationally rich molecules obtained through a modified principal component regression.
Tymofii Yu Nikolaienko, Leonid A Bulavin

Phys Chem Chem Phys· January 2018

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Nucleotides containing variously modified sugars: energetics, structure, and mechanical properties.
Yevgen P Yurenko, Jan Novotný, Tymofii Yu Nikolaienko, Radek Marek

Phys Chem Chem Phys· January 2016

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Formation of dimers of light noble atoms under encapsulation within fullerene's voids.
Tymofii Yu Nikolaienko, Eugene S Kryachko

Nanoscale Res Lett· May 2015

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The Complexation of the Anticancer Drug ThioTEPA with Methylated DNA Base Guanine: Combined Ab Initio and QTAIM Investigation.
Tymofii Yu Nikolaienko, Leonid A Bulavin, Leonid F Sukhodub

Mol Inform· February 2014

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Structural flexibility of DNA-like conformers of canonical 2'-deoxyribonucleosides.
Tymofii Yu Nikolaienko, Leonid A Bulavin, Dmytro M Hovorun

Phys Chem Chem Phys· November 2012

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Bridging QTAIM with vibrational spectroscopy: the energy of intramolecular hydrogen bonds in DNA-related biomolecules.
Tymofii Yu Nikolaienko, Leonid A Bulavin, Dmytro M Hovorun

Phys Chem Chem Phys· May 2012

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